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All Rights Reserved.012BaKoMa Fonts Collection, Level-B. ) def -/Weight (Regular) def -/Version (1.1/12-Nov-94) def -/ItalicAngle 0.0 def -/isFixedPitch false def -/UnderlinePosition -133 def -/UnderlineThickness 20 def -end readonly def -/CharStrings 3 dict dup begin -/i{{344 0 27 -10 296 661 _sc -78 72 _m -78 84 80 97 86 111 _c -167 326 _l -175 350 180 370 180 386 _c -180 406 172 416 158 416 _c -132 416 110 402 93 375 _c -75 347 63 317 55 284 _c -53 280 51 278 47 278 _c -35 278 _l -29 278 27 281 27 287 _c -27 290 _l -37 330 54 365 76 396 _c -98 426 126 442 160 442 _c -184 442 204 434 220 418 _c -236 402 245 383 245 359 _c -}_e{245 346 242 333 237 320 _c -156 105 _l -146 83 142 63 142 45 _c -142 25 149 15 165 15 _c -191 15 212 29 230 57 _c -247 85 259 115 267 147 _c -268 151 271 153 275 153 _c -287 153 _l -289 153 291 152 293 150 _c -295 148 296 146 296 144 _c -296 143 295 142 295 141 _c -285 103 269 68 247 37 _c -224 5 196 -10 163 -10 _c -139 -10 119 -2 103 13 _c -86 29 78 48 78 72 _c -}_e{191 606 _m -191 620 196 632 208 644 _c -220 655 233 661 247 661 _c -258 661 267 657 275 650 _c -282 643 286 634 286 624 _c -286 609 280 596 268 585 _c -256 573 243 568 229 568 _c -218 568 209 571 202 579 _c -194 586 191 595 191 606 _c -_cl}_e}_d -/m{{878 0 27 -10 851 442 _sc -77 17 _m -77 21 77 24 78 26 _c -153 324 _l -157 342 160 359 160 373 _c -160 401 150 416 131 416 _c -110 416 94 403 84 378 _c -74 353 64 322 55 284 _c -55 282 54 280 52 279 _c -50 278 48 278 47 278 _c -35 278 _l -33 278 31 279 29 281 _c -27 283 27 286 27 288 _c -34 317 41 342 48 362 _c -54 382 65 400 79 417 _c -}_e{93 433 110 442 132 442 _c -156 442 178 434 198 418 _c -217 402 227 382 227 358 _c -247 384 270 404 297 419 _c -323 434 352 442 382 442 _c -413 442 440 434 463 418 _c -486 402 498 379 498 349 _c -518 378 542 401 570 417 _c -597 433 627 442 660 442 _c -694 442 722 432 743 414 _c -764 395 775 368 775 334 _c -775 306 768 273 756 235 _c -744 196 729 153 711 105 _c -}_e{701 81 697 61 697 45 _c -697 25 704 15 720 15 _c -746 15 767 29 785 57 _c -802 85 814 115 822 147 _c -824 151 826 153 830 153 _c -842 153 _l -844 153 846 152 848 150 _c -850 148 851 146 851 144 _c -851 143 850 142 850 141 _c -840 103 824 68 802 37 _c -780 5 752 -10 718 -10 _c -694 -10 674 -2 658 13 _c -641 29 633 48 633 72 _c -633 83 635 96 641 111 _c -}_e{659 161 675 205 688 245 _c -700 284 707 319 707 349 _c -707 367 703 383 696 396 _c -688 409 676 416 658 416 _c -622 416 590 404 563 382 _c -536 360 513 330 494 294 _c -492 287 491 282 491 279 _c -427 22 _l -424 12 419 5 411 -1 _c -403 -7 394 -10 385 -10 _c -377 -10 370 -7 364 -3 _c -358 1 355 8 355 17 _c -355 21 355 24 356 26 _c -420 281 _l -426 308 430 331 430 349 _c -}_e{430 367 426 383 418 396 _c -410 409 398 416 380 416 _c -355 416 332 410 312 400 _c -292 389 274 375 259 357 _c -243 339 229 318 217 294 _c -149 22 _l -147 12 142 5 134 -1 _c -126 -7 117 -10 107 -10 _c -99 -10 92 -7 86 -3 _c -80 1 77 8 77 17 _c -_cl}_e}_d -/n{{600 0 27 -10 574 442 _sc -77 17 _m -77 21 77 24 78 26 _c -153 324 _l -157 342 160 359 160 373 _c -160 401 150 416 131 416 _c -110 416 94 403 84 378 _c -74 353 64 322 55 284 _c -55 282 54 280 52 279 _c -50 278 48 278 47 278 _c -35 278 _l -33 278 31 279 29 281 _c -27 283 27 286 27 288 _c -34 317 41 342 48 362 _c -54 382 65 400 79 417 _c -}_e{93 433 110 442 132 442 _c -156 442 178 434 198 418 _c -217 402 227 382 227 358 _c -247 384 270 404 297 419 _c -323 434 352 442 382 442 _c -405 442 425 437 443 429 _c -460 421 473 408 483 392 _c -493 376 498 356 498 334 _c -498 306 491 273 479 235 _c -467 196 452 153 434 105 _c -424 83 420 63 420 45 _c -420 25 427 15 443 15 _c -469 15 490 29 508 57 _c -}_e{525 85 537 115 545 147 _c -546 151 549 153 553 153 _c -565 153 _l -567 153 569 152 571 150 _c -573 148 574 146 574 144 _c -574 143 573 142 573 141 _c -564 103 548 68 526 37 _c -503 5 475 -10 441 -10 _c -417 -10 397 -2 381 13 _c -364 29 356 48 356 72 _c -356 84 358 97 364 111 _c -372 133 381 159 392 189 _c -403 219 412 247 419 275 _c -426 303 430 327 430 349 _c -}_e{430 367 426 383 418 396 _c -410 409 398 416 380 416 _c -355 416 332 410 312 400 _c -292 389 274 375 259 357 _c -243 339 229 318 217 294 _c -149 22 _l -147 12 142 5 134 -1 _c -126 -7 117 -10 107 -10 _c -99 -10 92 -7 86 -3 _c -80 1 77 8 77 17 _c -_cl}_e}_d -end readonly def - -/BuildGlyph - {exch begin - CharStrings exch - 2 copy known not{pop /.notdef}if - true 3 1 roll get exec - end}_d - -/BuildChar { - 1 index /Encoding get exch get - 1 index /BuildGlyph get exec -}_d - -FontName currentdict end definefont pop -%!PS-Adobe-3.0 Resource-Font -%%Title: cmr10 -%%Copyright: Copyright (C) 1994, Basil K. 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-29.36073709 -108.000404565 -29.3609224 -112.859709927 -29.36025869 diff --git a/test/examples/Be_opt/1-VOL/vol-Parameters b/test/examples/Be_opt/1-VOL/vol-Parameters deleted file mode 100644 index 4809a2311c076c499b284523280f8987df27b664..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol-Parameters +++ /dev/null @@ -1,31 +0,0 @@ -VOL, Deformation Matrix = -[ 1+eps 0 0 ] -[ 0 1+eps 0 ] -[ 0 0 1+eps ] - -vol_01, Physical strain = -0.03 -V1 --=> 0.9700000000000000 0.0000000000000000 0.0000000000000000 -V2 --=> -0.4850000000000000 0.8400446380000000 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.4550000000000001 - -vol_02, Physical strain = -0.015 -V1 --=> 0.9850000000000000 0.0000000000000000 0.0000000000000000 -V2 --=> -0.4925000000000000 0.8530350189999999 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.4775000000000000 - -vol_03, Physical strain = 1e-05 -V1 --=> 1.0000100000000001 0.0000000000000000 0.0000000000000000 -V2 --=> -0.5000050000000000 0.8660340602540000 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.5000150000000001 - -vol_04, Physical strain = 0.015 -V1 --=> 1.0149999999999999 0.0000000000000000 0.0000000000000000 -V2 --=> -0.5075000000000000 0.8790157809999999 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.5225000000000000 - -vol_05, Physical strain = 0.03 -V1 --=> 1.0300000000000000 0.0000000000000000 0.0000000000000000 -V2 --=> -0.5150000000000000 0.8920061619999999 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.5449999999999999 - - Distorted parameters: END diff --git a/test/examples/Be_opt/1-VOL/vol-xml/input.xml b/test/examples/Be_opt/1-VOL/vol-xml/input.xml deleted file mode 100644 index 75bc89d3e3f5f329d25ed50d84fd6f0c4615d07b..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol-xml/input.xml +++ /dev/null @@ -1,27 +0,0 @@ - - - Be: Lattice optimization - - - - - 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b/test/examples/Be_opt/1-VOL/vol_01/EVECFV.OUT deleted file mode 100644 index 172776f19ef777a7f94896b18ddbfc489da7addb..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_01/EVECFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_01/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_01/EVECSV.OUT deleted file mode 100644 index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_01/EVECSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_01/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_01/INFO.OUT deleted file mode 100644 index 90a8362e9f41e0c28a555c11ca6b8da809735fc9..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/INFO.OUT +++ /dev/null @@ -1,526 +0,0 @@ -================================================================================ -| EXCITING CARBON started = -| version hash id: = -| = -| Date (DD-MM-YYYY) : 03-05-2018 = -| Time (hh:mm:ss) : 10:43:02 = -| = -| All units are atomic (Hartree, Bohr, etc.) = -================================================================================ - -******************************************************************************** -| Structural optimisation starting from atomic densities * -******************************************************************************** - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Starting initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - Lattice vectors (cartesian) : - 4.1710000000 0.0000000000 0.0000000000 - -2.0855000000 3.6121919434 0.0000000000 - 0.0000000000 0.0000000000 6.2565000000 - - Reciprocal lattice vectors (cartesian) : - 1.5063978200 0.8697191907 -0.0000000000 - 0.0000000000 1.7394383814 0.0000000000 - 0.0000000000 -0.0000000000 1.0042652133 - - Unit cell volume : 94.2632606664 - Brillouin zone volume : 2.6314622652 - - Species : 1 (Be) - parameters loaded from : Be.xml - name : beryllium - nuclear charge : -4.00000000 - electronic charge : 4.00000000 - atomic mass : 16428.20279000 - muffin-tin radius : 1.95000000 - # of radial points in muffin-tin : 250 - - atomic positions (lattice) : - 1 : 0.00000000 0.00000000 0.00000000 - 2 : 0.66666666 0.33333334 0.50000000 - - Total number of atoms per unit cell : 2 - - Spin treatment : spin-unpolarised - - Number of Bravais lattice symmetries : 24 - Number of crystal symmetries : 24 - - k-point grid : 6 6 4 - Total number of k-points : 21 - k-point set is reduced with crystal symmetries - - R^MT_min * |G+k|_max (rgkmax) : 7.00000000 - Species with R^MT_min : 1 (Be) - Maximum |G+k| for APW functions : 3.58974359 - Maximum |G| for potential and density : 12.00000000 - - G-vector grid sizes : 16 16 24 - Total number of G-vectors : 2729 - - Maximum angular momentum used for - APW functions : 8 - computing H and O matrix elements : 8 - potential and density : 8 - inner part of muffin-tin : 2 - - Total nuclear charge : -8.00000000 - Total electronic charge : 8.00000000 - Total core charge : 4.00000000 - Total valence charge : 4.00000000 - - Number of empty states : 5 - Total number of valence states : 8 - - Maximum Hamiltonian size : 82 - Maximum number of plane-waves : 80 - Total number of local-orbitals : 2 - - Exchange-correlation type : 22 - PBEsol, Phys. Rev. Lett. 100, 136406 (2008) - Generalised gradient approximation (GGA) - - Smearing scheme : Gaussian - Smearing width : 0.00100000 - - Using multisecant Broyden potential mixing - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Ending initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -******************************************************************************** -| Groundstate module started * -******************************************************************************** - Output level for this task is set to normal - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop started + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Density and potential initialised from atomic data - - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 1 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.28521493 - _______________________________________________________________ - Fermi energy : 0.26440420 - Kinetic energy : 29.34610699 - Coulomb energy : -52.93737439 - Exchange energy : -5.38715701 - Correlation energy : -0.30679053 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00120796 - valence : 4.00000000 - interstitial : 1.36653910 - charge in muffin-tin spheres : - atom 1 Be : 3.31673045 - atom 2 Be : 3.31673045 - total charge in muffin-tins : 6.63346090 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03858295 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 1.53 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 2 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.30434631 - _______________________________________________________________ - Fermi energy : 0.26387256 - Kinetic energy : 29.33937941 - Coulomb energy : -52.94878749 - Exchange energy : -5.38813286 - Correlation energy : -0.30680537 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00120295 - valence : 4.00000000 - interstitial : 1.36709069 - charge in muffin-tin spheres : - atom 1 Be : 3.31645466 - atom 2 Be : 3.31645466 - total charge in muffin-tins : 6.63290931 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03862814 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 2.62 - - RMS change in effective potential (target) : 4.03672 ( 0.100000E-05) - Absolute change in total energy (target) : 0.191314E-01 ( 0.100000E-05) - Charge distance (target) : 0.776959E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 3 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.31977092 - _______________________________________________________________ - Fermi energy : 0.26342483 - Kinetic energy : 29.33376350 - Coulomb energy : -52.95781372 - Exchange energy : -5.38890363 - Correlation energy : -0.30681707 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00119897 - valence : 4.00000000 - interstitial : 1.36754903 - charge in muffin-tin spheres : - atom 1 Be : 3.31622548 - atom 2 Be : 3.31622548 - total charge in muffin-tins : 6.63245097 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03866411 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 3.72 - - RMS change in effective potential (target) : 2.91561 ( 0.100000E-05) - Absolute change in total energy (target) : 0.154246E-01 ( 0.100000E-05) - Charge distance (target) : 0.629045E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 4 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35626673 - _______________________________________________________________ - Fermi energy : 0.26212926 - Kinetic energy : 29.31824617 - Coulomb energy : -52.97713664 - Exchange energy : -5.39053300 - Correlation energy : -0.30684325 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00119025 - valence : 4.00000000 - interstitial : 1.36877790 - charge in muffin-tin spheres : - atom 1 Be : 3.31561105 - atom 2 Be : 3.31561105 - total charge in muffin-tins : 6.63122210 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03874555 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 4.81 - - RMS change in effective potential (target) : 0.144142E-01 ( 0.100000E-05) - Absolute change in total energy (target) : 0.364958E-01 ( 0.100000E-05) - Charge distance (target) : 0.150971E-02 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 5 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35774774 - _______________________________________________________________ - Fermi energy : 0.26213722 - Kinetic energy : 29.31816634 - Coulomb energy : -52.97841897 - Exchange energy : -5.39065174 - Correlation energy : -0.30684337 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118974 - valence : 4.00000000 - interstitial : 1.36876289 - charge in muffin-tin spheres : - atom 1 Be : 3.31561856 - atom 2 Be : 3.31561856 - total charge in muffin-tins : 6.63123711 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03874719 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 5.90 - - RMS change in effective potential (target) : 0.375648E-02 ( 0.100000E-05) - Absolute change in total energy (target) : 0.148101E-02 ( 0.100000E-05) - Charge distance (target) : 0.289523E-04 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 6 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35737690 - _______________________________________________________________ - Fermi energy : 0.26213814 - Kinetic energy : 29.31821653 - Coulomb energy : -52.97812574 - Exchange energy : -5.39062424 - Correlation energy : -0.30684345 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118986 - valence : 4.00000000 - interstitial : 1.36876918 - charge in muffin-tin spheres : - atom 1 Be : 3.31561541 - atom 2 Be : 3.31561541 - total charge in muffin-tins : 6.63123082 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03874700 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 6.99 - - RMS change in effective potential (target) : 0.268511E-03 ( 0.100000E-05) - Absolute change in total energy (target) : 0.370843E-03 ( 0.100000E-05) - Charge distance (target) : 0.465932E-05 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 7 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35740949 - _______________________________________________________________ - Fermi energy : 0.26213773 - Kinetic energy : 29.31820848 - Coulomb energy : -52.97814814 - Exchange energy : -5.39062641 - Correlation energy : -0.30684342 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118985 - valence : 4.00000000 - interstitial : 1.36876814 - charge in muffin-tin spheres : - atom 1 Be : 3.31561593 - atom 2 Be : 3.31561593 - total charge in muffin-tins : 6.63123186 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03874699 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 8.08 - - RMS change in effective potential (target) : 0.162833E-04 ( 0.100000E-05) - Absolute change in total energy (target) : 0.325891E-04 ( 0.100000E-05) - Charge distance (target) : 0.637765E-06 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 8 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35740710 - _______________________________________________________________ - Fermi energy : 0.26213778 - Kinetic energy : 29.31820926 - Coulomb energy : -52.97814667 - Exchange energy : -5.39062626 - Correlation energy : -0.30684343 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118986 - valence : 4.00000000 - interstitial : 1.36876826 - charge in muffin-tin spheres : - atom 1 Be : 3.31561587 - atom 2 Be : 3.31561587 - total charge in muffin-tins : 6.63123174 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03874699 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 9.18 - - RMS change in effective potential (target) : 0.626737E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.239072E-05 ( 0.100000E-05) - Charge distance (target) : 0.797847E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 9 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35740727 - _______________________________________________________________ - Fermi energy : 0.26213777 - Kinetic energy : 29.31820918 - Coulomb energy : -52.97814675 - Exchange energy : -5.39062627 - Correlation energy : -0.30684343 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118986 - valence : 4.00000000 - interstitial : 1.36876825 - charge in muffin-tin spheres : - atom 1 Be : 3.31561588 - atom 2 Be : 3.31561588 - total charge in muffin-tins : 6.63123175 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03874699 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 10.27 - - RMS change in effective potential (target) : 0.191064E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.168876E-06 ( 0.100000E-05) - Charge distance (target) : 0.975420E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 10 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35740725 - _______________________________________________________________ - Fermi energy : 0.26213777 - Kinetic energy : 29.31820919 - Coulomb energy : -52.97814675 - Exchange energy : -5.39062627 - Correlation energy : -0.30684343 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118986 - valence : 4.00000000 - interstitial : 1.36876825 - charge in muffin-tin spheres : - atom 1 Be : 3.31561588 - atom 2 Be : 3.31561588 - total charge in muffin-tins : 6.63123175 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03874699 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 11.38 - - RMS change in effective potential (target) : 0.575198E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.143389E-07 ( 0.100000E-05) - Charge distance (target) : 0.133431E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Convergency criteria checked for the last 2 iterations + -| Convergence targets achieved. Performing final SCF iteration + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35740726 - _______________________________________________________________ - Fermi energy : 0.26213777 - Kinetic energy : 29.31820919 - Coulomb energy : -52.97814675 - Exchange energy : -5.39062627 - Correlation energy : -0.30684343 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118986 - valence : 4.00000000 - interstitial : 1.36876825 - charge in muffin-tin spheres : - atom 1 Be : 3.31561588 - atom 2 Be : 3.31561588 - total charge in muffin-tins : 6.63123175 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03874699 - valence-band maximum at 6 0.3333 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop stopped + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - STATE.OUT is written - --------------------------------------------------------------------------------- -| Writing atomic positions and forces - --------------------------------------------------------------------------------- - - Atomic positions (lattice) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.66666666 0.33333334 0.50000000 - - Total atomic forces including IBS (cartesian) : - atom 1 Be : -0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.00000000 0.00000000 0.00000000 - - Atomic force components including IBS (cartesian) : - atom 1 Be : -0.00000000 -0.00000000 0.00000000 HF force - : -0.00000000 -0.00000000 0.00000000 core correction - : 0.00000000 0.00000000 0.00000000 IBS correction - atom 2 Be : 0.00000000 0.00000000 0.00000000 HF force - : 0.00000000 0.00000000 0.00000000 core correction - : -0.00000000 0.00000000 0.00000000 IBS correction - -******************************************************************************** -| Groundstate module stopped * -******************************************************************************** - -******************************************************************************** -| Structure-optimization module started * -******************************************************************************** - Output level for this task is set to normal - - Maximum displacement tau_BFGS is : 0.3000 - Maximum displacement tau_newton is : 0.2000 - Maximum force target reached already at the initial configuration - -******************************************************************************** -| Structure-optimization module stopped * -******************************************************************************** - - Total time spent (seconds) : 11.29 - -================================================================================ -| EXCITING CARBON stopped = -================================================================================ diff --git a/test/examples/Be_opt/1-VOL/vol_01/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_01/KPOINTS.OUT deleted file mode 100644 index 5ada8dfb5b9ced74d7ed90dd7f52aa500a645afe..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/KPOINTS.OUT +++ /dev/null @@ -1,22 +0,0 @@ - 21 : nkpt; k-point, vkl, wkpt, nmat below - 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 75 - 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 80 - 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 74 - 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 72 - 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 77 - 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 77 - 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 68 - 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 81 - 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 79 - 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 75 - 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 70 - 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 77 - 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 75 - 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 71 - 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82 - 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 74 - 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82 - 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 74 - 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 78 - 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 70 - 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 62 diff --git a/test/examples/Be_opt/1-VOL/vol_01/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_01/LATTICE.OUT deleted file mode 100644 index 758afdcbda8ebddfcb1ba46e1ca7ede62419e1b2..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/LATTICE.OUT +++ /dev/null @@ -1,41 +0,0 @@ - -+----------------------------+ -| Real-space lattice vectors | -+----------------------------+ - -vector a1 : 4.171000000 0.000000000 0.000000000 -vector a2 : -2.085500000 3.612191943 0.000000000 -vector a3 : 0.000000000 0.000000000 6.256500000 - -Stored column-wise as a matrix : - 4.171000000 -2.085500000 0.000000000 - 0.000000000 3.612191943 0.000000000 - 0.000000000 0.000000000 6.256500000 - -Inverse of matrix : - 0.2397506593 0.1384201083 -0.000000000 - 0.000000000 0.2768402166 0.000000000 - 0.000000000 -0.000000000 0.1598337729 - -Unit cell volume : 94.26326067 - - -+----------------------------------+ -| Reciprocal-space lattice vectors | -+----------------------------------+ - -vector b1 : 1.506397820 0.8697191907 -0.000000000 -vector b2 : 0.000000000 1.739438381 0.000000000 -vector b3 : 0.000000000 -0.000000000 1.004265213 - -Stored column-wise as a matrix : - 1.506397820 0.000000000 0.000000000 - 0.8697191907 1.739438381 -0.000000000 - -0.000000000 0.000000000 1.004265213 - -Inverse of matrix : - 0.6638352676 0.000000000 -0.000000000 - -0.3319176338 0.5748982032 0.000000000 - 0.000000000 -0.000000000 0.9957529015 - -Brillouin zone volume : 2.631462265 diff --git a/test/examples/Be_opt/1-VOL/vol_01/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_01/LINENGY.OUT deleted file mode 100644 index 4b68b36604c434aef0baddb9dcffcaafb962ce68..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/LINENGY.OUT +++ /dev/null @@ -1,46 +0,0 @@ - -Species : 1 (Be), atom : 1 - APW functions : - l = 0, order = 1 : 0.2525000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2525000000 - l.o. = 1, l = 0, order = 2 : 0.2525000000 - -Species : 1 (Be), atom : 2 - APW functions : - l = 0, order = 1 : 0.2525000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2525000000 - l.o. = 1, l = 0, order = 2 : 0.2525000000 diff --git a/test/examples/Be_opt/1-VOL/vol_01/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_01/OCCSV.OUT deleted file mode 100644 index a51c01b87b1fedfea81d8378d3d72bc3b646d816..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_01/OCCSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_01/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_01/RMSDVEFF.OUT deleted file mode 100644 index 660629d8468221d4f3cab5ba42e32ed098ca0a4e..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/RMSDVEFF.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 4.036720907 - 2.915611688 - 0.1441417962E-01 - 0.3756475207E-02 - 0.2685109001E-03 - 0.1628334372E-04 - 0.6267369981E-06 - 0.1910638763E-07 - 0.5751977668E-07 - diff --git a/test/examples/Be_opt/1-VOL/vol_01/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_01/STATE.OUT deleted file mode 100644 index b87fc904b7036c5631f7d412bb3e0e6b7eb0f663..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_01/STATE.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMCRYS.OUT deleted file mode 100644 index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/SYMCRYS.OUT +++ /dev/null @@ -1,292 +0,0 @@ - -(translation vectors and rotation matrices are in lattice coordinates) - - 24 : nsymcrys - -Crystal symmetry : 1 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 2 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 3 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 4 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 5 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 6 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 7 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 8 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 9 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 10 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 11 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 12 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 13 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 14 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 15 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 16 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 17 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 18 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 19 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 20 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 21 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 22 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 23 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 24 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMGENR.OUT deleted file mode 100644 index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/SYMGENR.OUT +++ /dev/null @@ -1,64 +0,0 @@ - -Number of elements in symmetry group : 24 -Number of generators for symmetry group : 15 - -generating element: 23 , number of elemnts in orbit: 6 - (orbit of generator below) - 23 9 15 3 17 1 - -generating element: 22 , number of elemnts in orbit: 6 - (orbit of generator below) - 22 9 14 3 16 1 - -generating element: 2 , number of elemnts in orbit: 6 - (orbit of generator below) - 2 9 10 3 8 1 - -generating element: 7 , number of elemnts in orbit: 2 - (orbit of generator below) - 7 1 - -generating element: 20 , number of elemnts in orbit: 2 - (orbit of generator below) - 20 1 - -generating element: 5 , number of elemnts in orbit: 2 - (orbit of generator below) - 5 1 - -generating element: 12 , number of elemnts in orbit: 2 - (orbit of generator below) - 12 1 - -generating element: 6 , number of elemnts in orbit: 2 - (orbit of generator below) - 6 1 - -generating element: 24 , number of elemnts in orbit: 2 - (orbit of generator below) - 24 1 - -generating element: 18 , number of elemnts in orbit: 2 - (orbit of generator below) - 18 1 - -generating element: 21 , number of elemnts in orbit: 2 - (orbit of generator below) - 21 1 - -generating element: 13 , number of elemnts in orbit: 2 - (orbit of generator below) - 13 1 - -generating element: 4 , number of elemnts in orbit: 2 - (orbit of generator below) - 4 1 - -generating element: 11 , number of elemnts in orbit: 2 - (orbit of generator below) - 11 1 - -generating element: 19 , number of elemnts in orbit: 2 - (orbit of generator below) - 19 1 - diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMINV.OUT deleted file mode 100644 index 42fb2c4c821407970293ae8dc21f90268adce9e8..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/SYMINV.OUT +++ /dev/null @@ -1,553 +0,0 @@ - 24 : nsymcrys - -Crystal symmetry, Bravais symmetry : 1 1 - inverse operations : 1 1 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 2 5 - inverse operations : 8 11 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 3 6 - inverse operations : 9 12 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 4 7 - inverse operations : 4 7 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 5 8 - inverse operations : 5 8 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 6 9 - inverse operations : 6 9 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 7 10 - inverse operations : 7 10 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 8 11 - inverse operations : 2 5 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 9 12 - inverse operations : 3 6 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 10 21 - inverse operations : 10 21 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 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0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 13 2 - inverse operations : 13 2 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 14 3 - inverse operations : 14 3 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 15 4 - inverse operations : 15 4 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 16 13 - inverse operations : 22 19 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 17 14 - inverse operations : 23 20 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 18 15 - inverse operations : 18 15 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 19 16 - inverse operations : 19 16 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 20 17 - inverse operations : 20 17 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 21 18 - inverse operations : 21 18 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 22 19 - inverse operations : 16 13 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 23 20 - inverse operations : 17 14 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 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-0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMLAT.OUT deleted file mode 100644 index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/SYMLAT.OUT +++ /dev/null @@ -1,121 +0,0 @@ - 24 : nsymlat - - 1 - 1 0 0 - 0 1 0 - 0 0 1 - - 2 - -1 0 0 - -1 1 0 - 0 0 1 - - 3 - -1 0 0 - 0 -1 0 - 0 0 -1 - - 4 - -1 0 0 - 0 -1 0 - 0 0 1 - - 5 - -1 1 0 - -1 0 0 - 0 0 -1 - - 6 - -1 1 0 - -1 0 0 - 0 0 1 - - 7 - -1 1 0 - 0 1 0 - 0 0 -1 - - 8 - -1 1 0 - 0 1 0 - 0 0 1 - - 9 - 0 -1 0 - -1 0 0 - 0 0 -1 - - 10 - 0 -1 0 - -1 0 0 - 0 0 1 - - 11 - 0 -1 0 - 1 -1 0 - 0 0 -1 - - 12 - 0 -1 0 - 1 -1 0 - 0 0 1 - - 13 - 0 1 0 - -1 1 0 - 0 0 -1 - - 14 - 0 1 0 - -1 1 0 - 0 0 1 - - 15 - 0 1 0 - 1 0 0 - 0 0 -1 - - 16 - 0 1 0 - 1 0 0 - 0 0 1 - - 17 - 1 -1 0 - 0 -1 0 - 0 0 -1 - - 18 - 1 -1 0 - 0 -1 0 - 0 0 1 - - 19 - 1 -1 0 - 1 0 0 - 0 0 -1 - - 20 - 1 -1 0 - 1 0 0 - 0 0 1 - - 21 - 1 0 0 - 0 1 0 - 0 0 -1 - - 22 - -1 0 0 - -1 1 0 - 0 0 -1 - - 23 - 1 0 0 - 1 -1 0 - 0 0 -1 - - 24 - 1 0 0 - 1 -1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMMULT.OUT deleted file mode 100644 index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/SYMMULT.OUT +++ /dev/null @@ -1,579 +0,0 @@ - -The symmetry group contains spatial inversion symmetry - (first and second group element and product below) - 1 1 1 - 1 2 2 - 1 3 3 - 1 4 4 - 1 5 5 - 1 6 6 - 1 7 7 - 1 8 8 - 1 9 9 - 1 10 10 - 1 11 11 - 1 12 12 - 1 13 13 - 1 14 14 - 1 15 15 - 1 16 16 - 1 17 17 - 1 18 18 - 1 19 19 - 1 20 20 - 1 21 21 - 1 22 22 - 1 23 23 - 1 24 24 - 2 1 2 - 2 2 9 - 2 3 8 - 2 4 12 - 2 5 11 - 2 6 5 - 2 7 4 - 2 8 1 - 2 9 10 - 2 10 3 - 2 11 7 - 2 12 6 - 2 13 18 - 2 14 23 - 2 15 22 - 2 16 15 - 2 17 14 - 2 18 21 - 2 19 20 - 2 20 13 - 2 21 24 - 2 22 17 - 2 23 16 - 2 24 19 - 3 1 3 - 3 2 8 - 3 3 9 - 3 4 11 - 3 5 12 - 3 6 4 - 3 7 5 - 3 8 10 - 3 9 1 - 3 10 2 - 3 11 6 - 3 12 7 - 3 13 19 - 3 14 22 - 3 15 23 - 3 16 14 - 3 17 15 - 3 18 20 - 3 19 21 - 3 20 24 - 3 21 13 - 3 22 16 - 3 23 17 - 3 24 18 - 4 1 4 - 4 2 7 - 4 3 6 - 4 4 1 - 4 5 10 - 4 6 3 - 4 7 2 - 4 8 12 - 4 9 11 - 4 10 5 - 4 11 9 - 4 12 8 - 4 13 16 - 4 14 21 - 4 15 20 - 4 16 13 - 4 17 24 - 4 18 23 - 4 19 22 - 4 20 15 - 4 21 14 - 4 22 19 - 4 23 18 - 4 24 17 - 5 1 5 - 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13 17 7 - 13 18 8 - 13 19 9 - 13 20 2 - 13 21 3 - 13 22 4 - 13 23 5 - 13 24 10 - 14 1 14 - 14 2 23 - 14 3 22 - 14 4 21 - 14 5 20 - 14 6 19 - 14 7 18 - 14 8 17 - 14 9 16 - 14 10 15 - 14 11 13 - 14 12 24 - 14 13 11 - 14 14 1 - 14 15 10 - 14 16 9 - 14 17 8 - 14 18 7 - 14 19 6 - 14 20 5 - 14 21 4 - 14 22 3 - 14 23 2 - 14 24 12 - 15 1 15 - 15 2 22 - 15 3 23 - 15 4 20 - 15 5 21 - 15 6 18 - 15 7 19 - 15 8 16 - 15 9 17 - 15 10 14 - 15 11 24 - 15 12 13 - 15 13 12 - 15 14 10 - 15 15 1 - 15 16 8 - 15 17 9 - 15 18 6 - 15 19 7 - 15 20 4 - 15 21 5 - 15 22 2 - 15 23 3 - 15 24 11 - 16 1 16 - 16 2 15 - 16 3 14 - 16 4 19 - 16 5 18 - 16 6 13 - 16 7 24 - 16 8 23 - 16 9 22 - 16 10 17 - 16 11 21 - 16 12 20 - 16 13 4 - 16 14 9 - 16 15 8 - 16 16 3 - 16 17 2 - 16 18 12 - 16 19 11 - 16 20 7 - 16 21 6 - 16 22 1 - 16 23 10 - 16 24 5 - 17 1 17 - 17 2 14 - 17 3 15 - 17 4 18 - 17 5 19 - 17 6 24 - 17 7 13 - 17 8 22 - 17 9 23 - 17 10 16 - 17 11 20 - 17 12 21 - 17 13 5 - 17 14 8 - 17 15 9 - 17 16 2 - 17 17 3 - 17 18 11 - 17 19 12 - 17 20 6 - 17 21 7 - 17 22 10 - 17 23 1 - 17 24 4 - 18 1 18 - 18 2 13 - 18 3 24 - 18 4 17 - 18 5 16 - 18 6 15 - 18 7 14 - 18 8 21 - 18 9 20 - 18 10 19 - 18 11 23 - 18 12 22 - 18 13 2 - 18 14 7 - 18 15 6 - 18 16 5 - 18 17 4 - 18 18 1 - 18 19 10 - 18 20 9 - 18 21 8 - 18 22 12 - 18 23 11 - 18 24 3 - 19 1 19 - 19 2 24 - 19 3 13 - 19 4 16 - 19 5 17 - 19 6 14 - 19 7 15 - 19 8 20 - 19 9 21 - 19 10 18 - 19 11 22 - 19 12 23 - 19 13 3 - 19 14 6 - 19 15 7 - 19 16 4 - 19 17 5 - 19 18 10 - 19 19 1 - 19 20 8 - 19 21 9 - 19 22 11 - 19 23 12 - 19 24 2 - 20 1 20 - 20 2 19 - 20 3 18 - 20 4 15 - 20 5 14 - 20 6 23 - 20 7 22 - 20 8 13 - 20 9 24 - 20 10 21 - 20 11 17 - 20 12 16 - 20 13 8 - 20 14 5 - 20 15 4 - 20 16 12 - 20 17 11 - 20 18 3 - 20 19 2 - 20 20 1 - 20 21 10 - 20 22 7 - 20 23 6 - 20 24 9 - 21 1 21 - 21 2 18 - 21 3 19 - 21 4 14 - 21 5 15 - 21 6 22 - 21 7 23 - 21 8 24 - 21 9 13 - 21 10 20 - 21 11 16 - 21 12 17 - 21 13 9 - 21 14 4 - 21 15 5 - 21 16 11 - 21 17 12 - 21 18 2 - 21 19 3 - 21 20 10 - 21 21 1 - 21 22 6 - 21 23 7 - 21 24 8 - 22 1 22 - 22 2 17 - 22 3 16 - 22 4 13 - 22 5 24 - 22 6 21 - 22 7 20 - 22 8 15 - 22 9 14 - 22 10 23 - 22 11 19 - 22 12 18 - 22 13 6 - 22 14 3 - 22 15 2 - 22 16 1 - 22 17 10 - 22 18 5 - 22 19 4 - 22 20 12 - 22 21 11 - 22 22 9 - 22 23 8 - 22 24 7 - 23 1 23 - 23 2 16 - 23 3 17 - 23 4 24 - 23 5 13 - 23 6 20 - 23 7 21 - 23 8 14 - 23 9 15 - 23 10 22 - 23 11 18 - 23 12 19 - 23 13 7 - 23 14 2 - 23 15 3 - 23 16 10 - 23 17 1 - 23 18 4 - 23 19 5 - 23 20 11 - 23 21 12 - 23 22 8 - 23 23 9 - 23 24 6 - 24 1 24 - 24 2 21 - 24 3 20 - 24 4 23 - 24 5 22 - 24 6 17 - 24 7 16 - 24 8 19 - 24 9 18 - 24 10 13 - 24 11 15 - 24 12 14 - 24 13 10 - 24 14 12 - 24 15 11 - 24 16 7 - 24 17 6 - 24 18 9 - 24 19 8 - 24 20 3 - 24 21 2 - 24 22 5 - 24 23 4 - 24 24 1 diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMSITE.OUT deleted file mode 100644 index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/SYMSITE.OUT +++ /dev/null @@ -1,250 +0,0 @@ - -(rotation matrices are in lattice coordinates) - - -Species : 1 (Be), atom : 1 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - -Species : 1 (Be), atom : 2 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMT2.OUT deleted file mode 100644 index cdd7908f7cfc3b1d93b387a0d42cd07bd6851698..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/SYMT2.OUT +++ /dev/null @@ -1,57 +0,0 @@ - -(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations - with respect to Cartesian coordinates) - - Upper limit for number of independent components : 2 - - ( e_22 0 0 ) - ( 0 e_22 0 ) - ( 0 0 e_33 ) - -(symmetrization matrices are in Cartesian coordinates) - -(1, 1)-component - 0.50000000 -0.00000000 0.00000000 - -0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 2)-component ; zero contribution - -0.00000000 -0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 1)-component ; zero contribution - -0.00000000 0.00000000 0.00000000 - -0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 2)-component - 0.50000000 0.00000000 0.00000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 -0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 1)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 2)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 -0.00000000 0.00000000 - -(3, 3)-component - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 1.00000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_01/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_01/TOTENERGY.OUT deleted file mode 100644 index d7d39301980d24e20dd30535b987e330aabacc75..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/TOTENERGY.OUT +++ /dev/null @@ -1,12 +0,0 @@ - -29.2852149305 - -29.3043463144 - -29.3197709171 - -29.3562667326 - -29.3577477425 - -29.3573768997 - -29.3574094887 - -29.3574070980 - -29.3574072669 - -29.3574072526 - -29.3574072582 - diff --git a/test/examples/Be_opt/1-VOL/vol_01/atoms.xml b/test/examples/Be_opt/1-VOL/vol_01/atoms.xml deleted file mode 100644 index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/atoms.xml +++ /dev/null @@ -1,11 +0,0 @@ - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_01/geometry.xml b/test/examples/Be_opt/1-VOL/vol_01/geometry.xml deleted file mode 100644 index 07b058413501b821bedda4006b7c1b15ccdc822d..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/geometry.xml +++ /dev/null @@ -1,15 +0,0 @@ - - - Be: Lattice optimization - - - 4.171000000 0.000000000 0.000000000 - -2.085500000 3.612191943 0.000000000 - 0.000000000 0.000000000 6.256500000 - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_01/info.xml b/test/examples/Be_opt/1-VOL/vol_01/info.xml deleted file mode 100644 index ee104e5174022df47121a4c628c2ede84acd80a4..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/info.xml +++ /dev/null @@ -1,124 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 4.171000000 0.000000000 0.000000000 - -2.085500000 3.612191943 0.000000000 - 0.000000000 0.000000000 6.256500000 - 1.506397820 0.8697191907 -0.000000000 - 0.000000000 1.739438381 0.000000000 - 0.000000000 -0.000000000 1.004265213 - - - - - - - - - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_01/input.xml b/test/examples/Be_opt/1-VOL/vol_01/input.xml deleted file mode 100644 index c2ad3abadbebff138fbe23fcd3a2fca1b42f35fb..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/input.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 0.9700000000000000 0.0000000000000000 0.0000000000000000 - -0.4850000000000000 0.8400446380000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.4550000000000001 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_01/output.screen b/test/examples/Be_opt/1-VOL/vol_01/output.screen deleted file mode 100644 index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_01/vol_01.xml b/test/examples/Be_opt/1-VOL/vol_01/vol_01.xml deleted file mode 100644 index c2ad3abadbebff138fbe23fcd3a2fca1b42f35fb..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_01/vol_01.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 0.9700000000000000 0.0000000000000000 0.0000000000000000 - -0.4850000000000000 0.8400446380000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.4550000000000001 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_02/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_02/BONDLENGTH.OUT deleted file mode 100644 index 07c8ccb1e546ca06b1890fe493e963fa9acd37bf..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/BONDLENGTH.OUT +++ /dev/null @@ -1,8 +0,0 @@ - -Distance between is = 1 (Be), ia = 1 and - is = 1 (Be), ia = 1 : 0.000000000 - is = 1 (Be), ia = 2 : 4.008836028 - -Distance between is = 1 (Be), ia = 2 and - is = 1 (Be), ia = 1 : 4.008836028 - is = 1 (Be), ia = 2 : 0.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_02/Be.xml b/test/examples/Be_opt/1-VOL/vol_02/Be.xml deleted file mode 100644 index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/Be.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_02/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_02/Be_scf.xml deleted file mode 100644 index bbe475d71e92c453e9a832279e7ceab5d99bd33b..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/Be_scf.xml +++ /dev/null @@ -1,23 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_02/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_02/DFSCFMAX.OUT deleted file mode 100644 index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/DFSCFMAX.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_02/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_02/EFERMI.OUT deleted file mode 100644 index 6712362be5013e849aa574fe8af82e4c6c6a8735..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/EFERMI.OUT +++ /dev/null @@ -1 +0,0 @@ - 0.2487857081 diff --git a/test/examples/Be_opt/1-VOL/vol_02/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_02/EIGVAL.OUT deleted file mode 100644 index 6b7ca6e580ba32ef4bbb1925dfaa5fba61495c05..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/EIGVAL.OUT +++ /dev/null @@ -1,254 +0,0 @@ - 21 : nkpt - 8 : nstsv - - 1 0.000000000 0.000000000 0.000000000 : k-point, vkl - (state, eigenvalue and occupancy below) - 1 -0.1500342035 2.000000000 - 2 0.1265756573 2.000000000 - 3 0.3650962555 0.000000000 - 4 0.8733895757 0.000000000 - 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-Species : 1 (Be) - atom 1 is equivalent to atom(s) - 1 2 - atom 2 is equivalent to atom(s) - 1 2 diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVALCORE.OUT deleted file mode 100644 index 25bd82c6f8f779bba3d531bef1042cba9391c910..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/EVALCORE.OUT +++ /dev/null @@ -1,6 +0,0 @@ - -Species : 1 (Be), atom : 1 - n = 1, l = 0, k = 1 : -3.355619484 - -Species : 1 (Be), atom : 2 - n = 1, l = 0, k = 1 : -3.355619484 diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVALFV.OUT deleted file mode 100644 index a8af9a7e2948dc62e2d4733e8c977f32e1f6ae8c..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_02/EVALFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVALSV.OUT deleted file mode 100644 index 4f8bdb835f24e83081009b7768e09cad4796699b..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_02/EVALSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVECFV.OUT deleted file mode 100644 index 90a5de530f9c19aa513c082679ddf48e3876e5ff..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_02/EVECFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVECSV.OUT deleted file mode 100644 index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_02/EVECSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_02/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_02/INFO.OUT deleted file mode 100644 index a1eb0be52cef44ff9615bed01ba1789d7de28a83..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/INFO.OUT +++ /dev/null @@ -1,526 +0,0 @@ -================================================================================ -| EXCITING CARBON started = -| version hash id: = -| = -| Date (DD-MM-YYYY) : 03-05-2018 = -| Time (hh:mm:ss) : 10:43:14 = -| = -| All units are atomic (Hartree, Bohr, etc.) = -================================================================================ - -******************************************************************************** -| Structural optimisation starting from atomic densities * -******************************************************************************** - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Starting initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - Lattice vectors (cartesian) : - 4.2355000000 0.0000000000 0.0000000000 - -2.1177500000 3.6680505817 0.0000000000 - 0.0000000000 0.0000000000 6.3532500000 - - Reciprocal lattice vectors (cartesian) : - 1.4834577517 0.8564747360 -0.0000000000 - 0.0000000000 1.7129494720 0.0000000000 - 0.0000000000 -0.0000000000 0.9889718344 - - Unit cell volume : 98.7042714081 - Brillouin zone volume : 2.5130646314 - - Species : 1 (Be) - parameters loaded from : Be.xml - name : beryllium - nuclear charge : -4.00000000 - electronic charge : 4.00000000 - atomic mass : 16428.20279000 - muffin-tin radius : 1.95000000 - # of radial points in muffin-tin : 250 - - atomic positions (lattice) : - 1 : 0.00000000 0.00000000 0.00000000 - 2 : 0.66666666 0.33333334 0.50000000 - - Total number of atoms per unit cell : 2 - - Spin treatment : spin-unpolarised - - Number of Bravais lattice symmetries : 24 - Number of crystal symmetries : 24 - - k-point grid : 6 6 4 - Total number of k-points : 21 - k-point set is reduced with crystal symmetries - - R^MT_min * |G+k|_max (rgkmax) : 7.00000000 - Species with R^MT_min : 1 (Be) - Maximum |G+k| for APW functions : 3.58974359 - Maximum |G| for potential and density : 12.00000000 - - G-vector grid sizes : 18 18 25 - Total number of G-vectors : 2875 - - Maximum angular momentum used for - APW functions : 8 - computing H and O matrix elements : 8 - potential and density : 8 - inner part of muffin-tin : 2 - - Total nuclear charge : -8.00000000 - Total electronic charge : 8.00000000 - Total core charge : 4.00000000 - Total valence charge : 4.00000000 - - Number of empty states : 5 - Total number of valence states : 8 - - Maximum Hamiltonian size : 99 - Maximum number of plane-waves : 97 - Total number of local-orbitals : 2 - - Exchange-correlation type : 22 - PBEsol, Phys. Rev. Lett. 100, 136406 (2008) - Generalised gradient approximation (GGA) - - Smearing scheme : Gaussian - Smearing width : 0.00100000 - - Using multisecant Broyden potential mixing - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Ending initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -******************************************************************************** -| Groundstate module started * -******************************************************************************** - Output level for this task is set to normal - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop started + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Density and potential initialised from atomic data - - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 1 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.28999216 - _______________________________________________________________ - Fermi energy : 0.25070894 - Kinetic energy : 29.27852649 - Coulomb energy : -52.89463650 - Exchange energy : -5.36873434 - Correlation energy : -0.30514781 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00119061 - valence : 4.00000000 - interstitial : 1.48201110 - charge in muffin-tin spheres : - atom 1 Be : 3.25899445 - atom 2 Be : 3.25899445 - total charge in muffin-tins : 6.51798890 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03797730 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 1.59 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 2 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.30846376 - _______________________________________________________________ - Fermi energy : 0.25026238 - Kinetic energy : 29.27215893 - Coulomb energy : -52.90577465 - Exchange energy : -5.36968556 - Correlation energy : -0.30516248 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118575 - valence : 4.00000000 - interstitial : 1.48255438 - charge in muffin-tin spheres : - atom 1 Be : 3.25872281 - atom 2 Be : 3.25872281 - total charge in muffin-tins : 6.51744562 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03799077 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 2.73 - - RMS change in effective potential (target) : 3.92273 ( 0.100000E-05) - Absolute change in total energy (target) : 0.184716E-01 ( 0.100000E-05) - Charge distance (target) : 0.765462E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 3 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.32334986 - _______________________________________________________________ - Fermi energy : 0.24988478 - Kinetic energy : 29.26684500 - Coulomb energy : -52.91458399 - Exchange energy : -5.37043683 - Correlation energy : -0.30517403 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00118189 - valence : 4.00000000 - interstitial : 1.48300685 - charge in muffin-tin spheres : - atom 1 Be : 3.25849658 - atom 2 Be : 3.25849658 - total charge in muffin-tins : 6.51699315 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03800176 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 3.87 - - RMS change in effective potential (target) : 2.83369 ( 0.100000E-05) - Absolute change in total energy (target) : 0.148861E-01 ( 0.100000E-05) - Charge distance (target) : 0.619760E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 4 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35848333 - _______________________________________________________________ - Fermi energy : 0.24877666 - Kinetic energy : 29.25218618 - Coulomb energy : -52.93344538 - Exchange energy : -5.37202446 - Correlation energy : -0.30519967 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117337 - valence : 4.00000000 - interstitial : 1.48423296 - charge in muffin-tin spheres : - atom 1 Be : 3.25788352 - atom 2 Be : 3.25788352 - total charge in muffin-tins : 6.51576704 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03802946 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 5.01 - - RMS change in effective potential (target) : 0.137427E-01 ( 0.100000E-05) - Absolute change in total energy (target) : 0.351335E-01 ( 0.100000E-05) - Charge distance (target) : 0.148740E-02 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 5 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35993825 - _______________________________________________________________ - Fermi energy : 0.24878544 - Kinetic energy : 29.25210273 - Coulomb energy : -52.93470038 - Exchange energy : -5.37214076 - Correlation energy : -0.30519983 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117288 - valence : 4.00000000 - interstitial : 1.48421566 - charge in muffin-tin spheres : - atom 1 Be : 3.25789217 - atom 2 Be : 3.25789217 - total charge in muffin-tins : 6.51578434 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03802943 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 6.14 - - RMS change in effective potential (target) : 0.359277E-02 ( 0.100000E-05) - Absolute change in total energy (target) : 0.145491E-02 ( 0.100000E-05) - Charge distance (target) : 0.287222E-04 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 6 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35957219 - _______________________________________________________________ - Fermi energy : 0.24878608 - Kinetic energy : 29.25215299 - Coulomb energy : -52.93441163 - Exchange energy : -5.37211365 - Correlation energy : -0.30519990 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117299 - valence : 4.00000000 - interstitial : 1.48422241 - charge in muffin-tin spheres : - atom 1 Be : 3.25788879 - atom 2 Be : 3.25788879 - total charge in muffin-tins : 6.51577759 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03802951 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 7.28 - - RMS change in effective potential (target) : 0.273490E-03 ( 0.100000E-05) - Absolute change in total energy (target) : 0.366059E-03 ( 0.100000E-05) - Charge distance (target) : 0.464165E-05 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 7 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35960596 - _______________________________________________________________ - Fermi energy : 0.24878567 - Kinetic energy : 29.25214477 - Coulomb energy : -52.93443495 - Exchange energy : -5.37211591 - Correlation energy : -0.30519988 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117298 - valence : 4.00000000 - interstitial : 1.48422132 - charge in muffin-tin spheres : - atom 1 Be : 3.25788934 - atom 2 Be : 3.25788934 - total charge in muffin-tins : 6.51577868 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03802949 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 8.41 - - RMS change in effective potential (target) : 0.169527E-04 ( 0.100000E-05) - Absolute change in total energy (target) : 0.337700E-04 ( 0.100000E-05) - Charge distance (target) : 0.637816E-06 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 8 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35960346 - _______________________________________________________________ - Fermi energy : 0.24878571 - Kinetic energy : 29.25214557 - Coulomb energy : -52.93443339 - Exchange energy : -5.37211575 - Correlation energy : -0.30519988 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117298 - valence : 4.00000000 - interstitial : 1.48422144 - charge in muffin-tin spheres : - atom 1 Be : 3.25788928 - atom 2 Be : 3.25788928 - total charge in muffin-tins : 6.51577856 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03802949 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 9.55 - - RMS change in effective potential (target) : 0.503463E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.250080E-05 ( 0.100000E-05) - Charge distance (target) : 0.797636E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 9 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35960361 - _______________________________________________________________ - Fermi energy : 0.24878571 - Kinetic energy : 29.25214550 - Coulomb energy : -52.93443346 - Exchange energy : -5.37211576 - Correlation energy : -0.30519988 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117298 - valence : 4.00000000 - interstitial : 1.48422143 - charge in muffin-tin spheres : - atom 1 Be : 3.25788929 - atom 2 Be : 3.25788929 - total charge in muffin-tins : 6.51577857 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03802949 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 10.70 - - RMS change in effective potential (target) : 0.530006E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.149765E-06 ( 0.100000E-05) - Charge distance (target) : 0.920420E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 10 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35960360 - _______________________________________________________________ - Fermi energy : 0.24878571 - Kinetic energy : 29.25214550 - Coulomb energy : -52.93443346 - Exchange energy : -5.37211576 - Correlation energy : -0.30519988 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117298 - valence : 4.00000000 - interstitial : 1.48422143 - charge in muffin-tin spheres : - atom 1 Be : 3.25788928 - atom 2 Be : 3.25788928 - total charge in muffin-tins : 6.51577857 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03802949 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 11.85 - - RMS change in effective potential (target) : 0.397097E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.993880E-08 ( 0.100000E-05) - Charge distance (target) : 0.135912E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Convergency criteria checked for the last 2 iterations + -| Convergence targets achieved. Performing final SCF iteration + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35960360 - _______________________________________________________________ - Fermi energy : 0.24878571 - Kinetic energy : 29.25214550 - Coulomb energy : -52.93443347 - Exchange energy : -5.37211576 - Correlation energy : -0.30519988 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117298 - valence : 4.00000000 - interstitial : 1.48422143 - charge in muffin-tin spheres : - atom 1 Be : 3.25788928 - atom 2 Be : 3.25788928 - total charge in muffin-tins : 6.51577857 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03802949 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop stopped + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - STATE.OUT is written - --------------------------------------------------------------------------------- -| Writing atomic positions and forces - --------------------------------------------------------------------------------- - - Atomic positions (lattice) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.66666666 0.33333334 0.50000000 - - Total atomic forces including IBS (cartesian) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.00000000 -0.00000000 0.00000000 - - Atomic force components including IBS (cartesian) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 HF force - : 0.00000000 0.00000000 0.00000000 core correction - : -0.00000000 0.00000000 0.00000000 IBS correction - atom 2 Be : -0.00000000 -0.00000000 0.00000000 HF force - : -0.00000000 0.00000000 0.00000000 core correction - : 0.00000000 -0.00000000 0.00000000 IBS correction - -******************************************************************************** -| Groundstate module stopped * -******************************************************************************** - -******************************************************************************** -| Structure-optimization module started * -******************************************************************************** - Output level for this task is set to normal - - Maximum displacement tau_BFGS is : 0.3000 - Maximum displacement tau_newton is : 0.2000 - Maximum force target reached already at the initial configuration - -******************************************************************************** -| Structure-optimization module stopped * -******************************************************************************** - - Total time spent (seconds) : 11.79 - -================================================================================ -| EXCITING CARBON stopped = -================================================================================ diff --git a/test/examples/Be_opt/1-VOL/vol_02/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_02/KPOINTS.OUT deleted file mode 100644 index 7c8bda1fcf8867a8a708557478ad867c16fe6c5f..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/KPOINTS.OUT +++ /dev/null @@ -1,22 +0,0 @@ - 21 : nkpt; k-point, vkl, wkpt, nmat below - 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99 - 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 88 - 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 74 - 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 72 - 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 77 - 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 79 - 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 80 - 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 81 - 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 84 - 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 80 - 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80 - 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 82 - 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 79 - 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 77 - 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82 - 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 78 - 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82 - 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82 - 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82 - 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 76 - 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 62 diff --git a/test/examples/Be_opt/1-VOL/vol_02/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_02/LATTICE.OUT deleted file mode 100644 index 859660cca0d4fb52748341b0943502009d3df244..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/LATTICE.OUT +++ /dev/null @@ -1,41 +0,0 @@ - -+----------------------------+ -| Real-space lattice vectors | -+----------------------------+ - -vector a1 : 4.235500000 0.000000000 0.000000000 -vector a2 : -2.117750000 3.668050582 0.000000000 -vector a3 : 0.000000000 0.000000000 6.353250000 - -Stored column-wise as a matrix : - 4.235500000 -2.117750000 0.000000000 - 0.000000000 3.668050582 0.000000000 - 0.000000000 0.000000000 6.353250000 - -Inverse of matrix : - 0.2360996340 0.1363121879 -0.000000000 - 0.000000000 0.2726243757 0.000000000 - 0.000000000 -0.000000000 0.1573997560 - -Unit cell volume : 98.70427141 - - -+----------------------------------+ -| Reciprocal-space lattice vectors | -+----------------------------------+ - -vector b1 : 1.483457752 0.8564747360 -0.000000000 -vector b2 : 0.000000000 1.712949472 0.000000000 -vector b3 : 0.000000000 -0.000000000 0.9889718344 - -Stored column-wise as a matrix : - 1.483457752 0.000000000 0.000000000 - 0.8564747360 1.712949472 -0.000000000 - -0.000000000 0.000000000 0.9889718344 - -Inverse of matrix : - 0.6741007615 0.000000000 -0.000000000 - -0.3370503807 0.5837883816 0.000000000 - 0.000000000 -0.000000000 1.011151142 - -Brillouin zone volume : 2.513064631 diff --git a/test/examples/Be_opt/1-VOL/vol_02/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_02/LINENGY.OUT deleted file mode 100644 index f1b2f46cecb874bbecbd9b2652c4ddb7a129e7f9..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/LINENGY.OUT +++ /dev/null @@ -1,46 +0,0 @@ - -Species : 1 (Be), atom : 1 - APW functions : - l = 0, order = 1 : 0.2450000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2450000000 - l.o. = 1, l = 0, order = 2 : 0.2450000000 - -Species : 1 (Be), atom : 2 - APW functions : - l = 0, order = 1 : 0.2450000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2450000000 - l.o. = 1, l = 0, order = 2 : 0.2450000000 diff --git a/test/examples/Be_opt/1-VOL/vol_02/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_02/OCCSV.OUT deleted file mode 100644 index 13aee1285cd8e9c7f3c959d9a709d087101265ab..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_02/OCCSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_02/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_02/RMSDVEFF.OUT deleted file mode 100644 index f301f17d1163e4b61ae657d03f26d220901c5eca..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/RMSDVEFF.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 3.922734879 - 2.833692851 - 0.1374268121E-01 - 0.3592772528E-02 - 0.2734900035E-03 - 0.1695267948E-04 - 0.5034631819E-06 - 0.5300064643E-07 - 0.3970973853E-07 - diff --git a/test/examples/Be_opt/1-VOL/vol_02/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_02/STATE.OUT deleted file mode 100644 index 96683ecf805dd56eac1cfeca2c2f0076d910231e..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_02/STATE.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMCRYS.OUT deleted file mode 100644 index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/SYMCRYS.OUT +++ /dev/null @@ -1,292 +0,0 @@ - -(translation vectors and rotation matrices are in lattice coordinates) - - 24 : nsymcrys - -Crystal symmetry : 1 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 2 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 3 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 4 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 5 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 6 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 7 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 8 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 9 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 10 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 11 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 12 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 13 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 14 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 15 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 16 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 17 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 18 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 19 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 20 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 21 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 22 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 23 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 24 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMGENR.OUT deleted file mode 100644 index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/SYMGENR.OUT +++ /dev/null @@ -1,64 +0,0 @@ - -Number of elements in symmetry group : 24 -Number of generators for symmetry group : 15 - -generating element: 23 , number of elemnts in orbit: 6 - (orbit of generator below) - 23 9 15 3 17 1 - -generating element: 22 , number of elemnts in orbit: 6 - (orbit of generator below) - 22 9 14 3 16 1 - -generating element: 2 , number of elemnts in orbit: 6 - (orbit of generator below) - 2 9 10 3 8 1 - -generating element: 7 , number of elemnts in orbit: 2 - (orbit of generator below) - 7 1 - -generating element: 20 , number of elemnts in orbit: 2 - (orbit of generator below) - 20 1 - -generating element: 5 , number of elemnts in orbit: 2 - (orbit of generator below) - 5 1 - -generating element: 12 , number of elemnts in orbit: 2 - (orbit of generator below) - 12 1 - -generating element: 6 , number of elemnts in orbit: 2 - (orbit of generator below) - 6 1 - -generating element: 24 , number of elemnts in orbit: 2 - (orbit of generator below) - 24 1 - -generating element: 18 , number of elemnts in orbit: 2 - (orbit of generator below) - 18 1 - -generating element: 21 , number of elemnts in orbit: 2 - (orbit of generator below) - 21 1 - -generating element: 13 , number of elemnts in orbit: 2 - (orbit of generator below) - 13 1 - -generating element: 4 , number of elemnts in orbit: 2 - (orbit of generator below) - 4 1 - -generating element: 11 , number of elemnts in orbit: 2 - (orbit of generator below) - 11 1 - -generating element: 19 , number of elemnts in orbit: 2 - (orbit of generator below) - 19 1 - diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMINV.OUT deleted file mode 100644 index 660499912592c2c0b2ef60576aa845d2887f3b6a..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/SYMINV.OUT +++ /dev/null @@ -1,553 +0,0 @@ - 24 : nsymcrys - -Crystal symmetry, Bravais symmetry : 1 1 - inverse operations : 1 1 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 2 5 - inverse operations : 8 11 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 3 6 - inverse operations : 9 12 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 4 7 - inverse operations : 4 7 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 5 8 - inverse operations : 5 8 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 6 9 - inverse operations : 6 9 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 7 10 - inverse operations : 7 10 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 8 11 - inverse operations : 2 5 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 9 12 - inverse operations : 3 6 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 10 21 - inverse operations : 10 21 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 11 23 - inverse operations : 11 23 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 12 24 - inverse operations : 12 24 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 13 2 - inverse operations : 13 2 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 14 3 - inverse operations : 14 3 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 15 4 - inverse operations : 15 4 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 16 13 - inverse operations : 22 19 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 17 14 - inverse operations : 23 20 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 18 15 - inverse operations : 18 15 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 19 16 - inverse operations : 19 16 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 20 17 - inverse operations : 20 17 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 21 18 - inverse operations : 21 18 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 22 19 - inverse operations : 16 13 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 23 20 - inverse operations : 17 14 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 24 22 - inverse operations : 24 22 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMLAT.OUT deleted file mode 100644 index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/SYMLAT.OUT +++ /dev/null @@ -1,121 +0,0 @@ - 24 : nsymlat - - 1 - 1 0 0 - 0 1 0 - 0 0 1 - - 2 - -1 0 0 - -1 1 0 - 0 0 1 - - 3 - -1 0 0 - 0 -1 0 - 0 0 -1 - - 4 - -1 0 0 - 0 -1 0 - 0 0 1 - - 5 - -1 1 0 - -1 0 0 - 0 0 -1 - - 6 - -1 1 0 - -1 0 0 - 0 0 1 - - 7 - -1 1 0 - 0 1 0 - 0 0 -1 - - 8 - -1 1 0 - 0 1 0 - 0 0 1 - - 9 - 0 -1 0 - -1 0 0 - 0 0 -1 - - 10 - 0 -1 0 - -1 0 0 - 0 0 1 - - 11 - 0 -1 0 - 1 -1 0 - 0 0 -1 - - 12 - 0 -1 0 - 1 -1 0 - 0 0 1 - - 13 - 0 1 0 - -1 1 0 - 0 0 -1 - - 14 - 0 1 0 - -1 1 0 - 0 0 1 - - 15 - 0 1 0 - 1 0 0 - 0 0 -1 - - 16 - 0 1 0 - 1 0 0 - 0 0 1 - - 17 - 1 -1 0 - 0 -1 0 - 0 0 -1 - - 18 - 1 -1 0 - 0 -1 0 - 0 0 1 - - 19 - 1 -1 0 - 1 0 0 - 0 0 -1 - - 20 - 1 -1 0 - 1 0 0 - 0 0 1 - - 21 - 1 0 0 - 0 1 0 - 0 0 -1 - - 22 - -1 0 0 - -1 1 0 - 0 0 -1 - - 23 - 1 0 0 - 1 -1 0 - 0 0 -1 - - 24 - 1 0 0 - 1 -1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMMULT.OUT deleted file mode 100644 index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/SYMMULT.OUT +++ /dev/null @@ -1,579 +0,0 @@ - -The symmetry group contains spatial inversion symmetry - (first and second group element and product below) - 1 1 1 - 1 2 2 - 1 3 3 - 1 4 4 - 1 5 5 - 1 6 6 - 1 7 7 - 1 8 8 - 1 9 9 - 1 10 10 - 1 11 11 - 1 12 12 - 1 13 13 - 1 14 14 - 1 15 15 - 1 16 16 - 1 17 17 - 1 18 18 - 1 19 19 - 1 20 20 - 1 21 21 - 1 22 22 - 1 23 23 - 1 24 24 - 2 1 2 - 2 2 9 - 2 3 8 - 2 4 12 - 2 5 11 - 2 6 5 - 2 7 4 - 2 8 1 - 2 9 10 - 2 10 3 - 2 11 7 - 2 12 6 - 2 13 18 - 2 14 23 - 2 15 22 - 2 16 15 - 2 17 14 - 2 18 21 - 2 19 20 - 2 20 13 - 2 21 24 - 2 22 17 - 2 23 16 - 2 24 19 - 3 1 3 - 3 2 8 - 3 3 9 - 3 4 11 - 3 5 12 - 3 6 4 - 3 7 5 - 3 8 10 - 3 9 1 - 3 10 2 - 3 11 6 - 3 12 7 - 3 13 19 - 3 14 22 - 3 15 23 - 3 16 14 - 3 17 15 - 3 18 20 - 3 19 21 - 3 20 24 - 3 21 13 - 3 22 16 - 3 23 17 - 3 24 18 - 4 1 4 - 4 2 7 - 4 3 6 - 4 4 1 - 4 5 10 - 4 6 3 - 4 7 2 - 4 8 12 - 4 9 11 - 4 10 5 - 4 11 9 - 4 12 8 - 4 13 16 - 4 14 21 - 4 15 20 - 4 16 13 - 4 17 24 - 4 18 23 - 4 19 22 - 4 20 15 - 4 21 14 - 4 22 19 - 4 23 18 - 4 24 17 - 5 1 5 - 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21 21 1 - 21 22 6 - 21 23 7 - 21 24 8 - 22 1 22 - 22 2 17 - 22 3 16 - 22 4 13 - 22 5 24 - 22 6 21 - 22 7 20 - 22 8 15 - 22 9 14 - 22 10 23 - 22 11 19 - 22 12 18 - 22 13 6 - 22 14 3 - 22 15 2 - 22 16 1 - 22 17 10 - 22 18 5 - 22 19 4 - 22 20 12 - 22 21 11 - 22 22 9 - 22 23 8 - 22 24 7 - 23 1 23 - 23 2 16 - 23 3 17 - 23 4 24 - 23 5 13 - 23 6 20 - 23 7 21 - 23 8 14 - 23 9 15 - 23 10 22 - 23 11 18 - 23 12 19 - 23 13 7 - 23 14 2 - 23 15 3 - 23 16 10 - 23 17 1 - 23 18 4 - 23 19 5 - 23 20 11 - 23 21 12 - 23 22 8 - 23 23 9 - 23 24 6 - 24 1 24 - 24 2 21 - 24 3 20 - 24 4 23 - 24 5 22 - 24 6 17 - 24 7 16 - 24 8 19 - 24 9 18 - 24 10 13 - 24 11 15 - 24 12 14 - 24 13 10 - 24 14 12 - 24 15 11 - 24 16 7 - 24 17 6 - 24 18 9 - 24 19 8 - 24 20 3 - 24 21 2 - 24 22 5 - 24 23 4 - 24 24 1 diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMSITE.OUT deleted file mode 100644 index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/SYMSITE.OUT +++ /dev/null @@ -1,250 +0,0 @@ - -(rotation matrices are in lattice coordinates) - - -Species : 1 (Be), atom : 1 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - -Species : 1 (Be), atom : 2 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMT2.OUT deleted file mode 100644 index c3a8facbdf98ca996fb3a8d78cb1b974733af259..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/SYMT2.OUT +++ /dev/null @@ -1,57 +0,0 @@ - -(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations - with respect to Cartesian coordinates) - - Upper limit for number of independent components : 2 - - ( e_22 0 0 ) - ( 0 e_22 0 ) - ( 0 0 e_33 ) - -(symmetrization matrices are in Cartesian coordinates) - -(1, 1)-component - 0.50000000 0.00000000 0.00000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 2)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 1)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 2)-component - 0.50000000 0.00000000 0.00000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 1)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 2)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 3)-component - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 1.00000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_02/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_02/TOTENERGY.OUT deleted file mode 100644 index 85effb2782c6c2abd1210492e02af32bfc94d844..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/TOTENERGY.OUT +++ /dev/null @@ -1,12 +0,0 @@ - -29.2899921625 - -29.3084637638 - -29.3233498616 - -29.3584833346 - -29.3599382466 - -29.3595721879 - -29.3596059579 - -29.3596034571 - -29.3596036068 - -29.3596035969 - -29.3596036047 - diff --git a/test/examples/Be_opt/1-VOL/vol_02/atoms.xml b/test/examples/Be_opt/1-VOL/vol_02/atoms.xml deleted file mode 100644 index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/atoms.xml +++ /dev/null @@ -1,11 +0,0 @@ - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_02/geometry.xml b/test/examples/Be_opt/1-VOL/vol_02/geometry.xml deleted file mode 100644 index be8c9e04c1e23cd3572bec7c824f305a27f4db87..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/geometry.xml +++ /dev/null @@ -1,15 +0,0 @@ - - - Be: Lattice optimization - - - 4.235500000 0.000000000 0.000000000 - -2.117750000 3.668050582 0.000000000 - 0.000000000 0.000000000 6.353250000 - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_02/info.xml b/test/examples/Be_opt/1-VOL/vol_02/info.xml deleted file mode 100644 index 10373b46cb7dcb033491adeead5387b89a18eef0..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/info.xml +++ /dev/null @@ -1,124 +0,0 @@ - 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- - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_02/output.screen b/test/examples/Be_opt/1-VOL/vol_02/output.screen deleted file mode 100644 index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_02/vol_02.xml b/test/examples/Be_opt/1-VOL/vol_02/vol_02.xml deleted file mode 100644 index 6004f366e9c66d580554e31f3b4675c43a45a23e..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_02/vol_02.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 0.9850000000000000 0.0000000000000000 0.0000000000000000 - -0.4925000000000000 0.8530350189999999 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.4775000000000000 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_03/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_03/BONDLENGTH.OUT deleted file mode 100644 index c64ec2931efad91d6b28ae0a9888c557fc2345fc..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/BONDLENGTH.OUT +++ /dev/null @@ -1,8 +0,0 @@ - -Distance between is = 1 (Be), ia = 1 and - is = 1 (Be), ia = 1 : 0.000000000 - is = 1 (Be), ia = 2 : 4.069924992 - -Distance between is = 1 (Be), ia = 2 and - is = 1 (Be), ia = 1 : 4.069924992 - is = 1 (Be), ia = 2 : 0.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_03/Be.xml b/test/examples/Be_opt/1-VOL/vol_03/Be.xml deleted file mode 100644 index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/Be.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_03/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_03/Be_scf.xml deleted file mode 100644 index 9e2fa88442185a7b78c343e0082a379343d44707..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/Be_scf.xml +++ /dev/null @@ -1,23 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_03/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_03/DFSCFMAX.OUT deleted file mode 100644 index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/DFSCFMAX.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_03/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_03/EFERMI.OUT deleted file mode 100644 index 06ca3e690f44836947486e70778fb0d17a7911a9..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/EFERMI.OUT +++ /dev/null @@ -1 +0,0 @@ - 0.2365230793 diff --git a/test/examples/Be_opt/1-VOL/vol_03/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_03/EIGVAL.OUT deleted file mode 100644 index 7b2a53a6c38d31c7936dec8854f9684d1ae9a036..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/EIGVAL.OUT +++ /dev/null @@ -1,254 +0,0 @@ - 21 : nkpt - 8 : nstsv - - 1 0.000000000 0.000000000 0.000000000 : k-point, vkl - (state, eigenvalue and occupancy below) - 1 -0.1550223277 2.000000000 - 2 0.1179627303 2.000000000 - 3 0.3445174778 0.000000000 - 4 0.8381177137 0.000000000 - 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-Species : 1 (Be) - atom 1 is equivalent to atom(s) - 1 2 - atom 2 is equivalent to atom(s) - 1 2 diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVALCORE.OUT deleted file mode 100644 index 46f9c431e7f17fe766d43ee17d83a4595887ec3e..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/EVALCORE.OUT +++ /dev/null @@ -1,6 +0,0 @@ - -Species : 1 (Be), atom : 1 - n = 1, l = 0, k = 1 : -3.373838751 - -Species : 1 (Be), atom : 2 - n = 1, l = 0, k = 1 : -3.373838751 diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVALFV.OUT deleted file mode 100644 index d849ea5ed86382a813b609124637f8d607c44f8d..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_03/EVALFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVALSV.OUT deleted file mode 100644 index 25ea72f028c8eb7894f269bd50d85d59f37e3700..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_03/EVALSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVECFV.OUT deleted file mode 100644 index d5a6b3f9365208db96a0df5db1109ca22fa99d5d..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_03/EVECFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVECSV.OUT deleted file mode 100644 index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_03/EVECSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_03/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_03/INFO.OUT deleted file mode 100644 index c9c77eccd4655455629b1e0c04972badb9e4f7c5..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/INFO.OUT +++ /dev/null @@ -1,526 +0,0 @@ -================================================================================ -| EXCITING CARBON started = -| version hash id: = -| = -| Date (DD-MM-YYYY) : 03-05-2018 = -| Time (hh:mm:ss) : 10:43:26 = -| = -| All units are atomic (Hartree, Bohr, etc.) = -================================================================================ - -******************************************************************************** -| Structural optimisation starting from atomic densities * -******************************************************************************** - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Starting initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - Lattice vectors (cartesian) : - 4.3000430000 0.0000000000 0.0000000000 - -2.1500215000 3.7239464591 0.0000000000 - 0.0000000000 0.0000000000 6.4500645000 - - Reciprocal lattice vectors (cartesian) : - 1.4611912735 0.8436191788 -0.0000000000 - 0.0000000000 1.6872383575 0.0000000000 - 0.0000000000 -0.0000000000 0.9741275157 - - Unit cell volume : 103.2857207264 - Brillouin zone volume : 2.4015925115 - - Species : 1 (Be) - parameters loaded from : Be.xml - name : beryllium - nuclear charge : -4.00000000 - electronic charge : 4.00000000 - atomic mass : 16428.20279000 - muffin-tin radius : 1.95000000 - # of radial points in muffin-tin : 250 - - atomic positions (lattice) : - 1 : 0.00000000 0.00000000 0.00000000 - 2 : 0.66666666 0.33333334 0.50000000 - - Total number of atoms per unit cell : 2 - - Spin treatment : spin-unpolarised - - Number of Bravais lattice symmetries : 24 - Number of crystal symmetries : 24 - - k-point grid : 6 6 4 - Total number of k-points : 21 - k-point set is reduced with crystal symmetries - - R^MT_min * |G+k|_max (rgkmax) : 7.00000000 - Species with R^MT_min : 1 (Be) - Maximum |G+k| for APW functions : 3.58974359 - Maximum |G| for potential and density : 12.00000000 - - G-vector grid sizes : 18 18 25 - Total number of G-vectors : 3007 - - Maximum angular momentum used for - APW functions : 8 - computing H and O matrix elements : 8 - potential and density : 8 - inner part of muffin-tin : 2 - - Total nuclear charge : -8.00000000 - Total electronic charge : 8.00000000 - Total core charge : 4.00000000 - Total valence charge : 4.00000000 - - Number of empty states : 5 - Total number of valence states : 8 - - Maximum Hamiltonian size : 99 - Maximum number of plane-waves : 97 - Total number of local-orbitals : 2 - - Exchange-correlation type : 22 - PBEsol, Phys. Rev. Lett. 100, 136406 (2008) - Generalised gradient approximation (GGA) - - Smearing scheme : Gaussian - Smearing width : 0.00100000 - - Using multisecant Broyden potential mixing - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Ending initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -******************************************************************************** -| Groundstate module started * -******************************************************************************** - Output level for this task is set to normal - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop started + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Density and potential initialised from atomic data - - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 1 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.29229257 - _______________________________________________________________ - Fermi energy : 0.23831290 - Kinetic energy : 29.21568145 - Coulomb energy : -52.85349049 - Exchange energy : -5.35093718 - Correlation energy : -0.30354635 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00117472 - valence : 4.00000000 - interstitial : 1.58964202 - charge in muffin-tin spheres : - atom 1 Be : 3.20517899 - atom 2 Be : 3.20517899 - total charge in muffin-tins : 6.41035798 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03673403 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 1.67 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 2 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.31044933 - _______________________________________________________________ - Fermi energy : 0.23789822 - Kinetic energy : 29.20942286 - Coulomb energy : -52.86443863 - Exchange energy : -5.35187283 - Correlation energy : -0.30356072 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00116993 - valence : 4.00000000 - interstitial : 1.59017377 - charge in muffin-tin spheres : - atom 1 Be : 3.20491311 - atom 2 Be : 3.20491311 - total charge in muffin-tins : 6.40982623 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03674719 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 2.82 - - RMS change in effective potential (target) : 3.89343 ( 0.100000E-05) - Absolute change in total energy (target) : 0.181568E-01 ( 0.100000E-05) - Charge distance (target) : 0.751831E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 3 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.32508244 - _______________________________________________________________ - Fermi energy : 0.23754731 - Kinetic energy : 29.20419853 - Coulomb energy : -52.87309725 - Exchange energy : -5.35261171 - Correlation energy : -0.30357202 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00116613 - valence : 4.00000000 - interstitial : 1.59061787 - charge in muffin-tin spheres : - atom 1 Be : 3.20469106 - atom 2 Be : 3.20469106 - total charge in muffin-tins : 6.40938213 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03675795 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 3.99 - - RMS change in effective potential (target) : 2.81279 ( 0.100000E-05) - Absolute change in total energy (target) : 0.146331E-01 ( 0.100000E-05) - Charge distance (target) : 0.608734E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 4 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35962934 - _______________________________________________________________ - Fermi energy : 0.23651435 - Kinetic energy : 29.18976317 - Coulomb energy : -52.89162388 - Exchange energy : -5.35417176 - Correlation energy : -0.30359687 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115768 - valence : 4.00000000 - interstitial : 1.59183580 - charge in muffin-tin spheres : - atom 1 Be : 3.20408210 - atom 2 Be : 3.20408210 - total charge in muffin-tins : 6.40816420 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03678515 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 5.15 - - RMS change in effective potential (target) : 0.134990E-01 ( 0.100000E-05) - Absolute change in total energy (target) : 0.345469E-01 ( 0.100000E-05) - Charge distance (target) : 0.146074E-02 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 5 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36106888 - _______________________________________________________________ - Fermi energy : 0.23652280 - Kinetic energy : 29.18967896 - Coulomb energy : -52.89286397 - Exchange energy : -5.35428680 - Correlation energy : -0.30359706 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115721 - valence : 4.00000000 - interstitial : 1.59181584 - charge in muffin-tin spheres : - atom 1 Be : 3.20409208 - atom 2 Be : 3.20409208 - total charge in muffin-tins : 6.40818416 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03678511 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 6.30 - - RMS change in effective potential (target) : 0.353913E-02 ( 0.100000E-05) - Absolute change in total energy (target) : 0.143954E-02 ( 0.100000E-05) - Charge distance (target) : 0.284360E-04 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 6 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36070472 - _______________________________________________________________ - Fermi energy : 0.23652342 - Kinetic energy : 29.18972957 - Coulomb energy : -52.89257730 - Exchange energy : -5.35425986 - Correlation energy : -0.30359712 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115732 - valence : 4.00000000 - interstitial : 1.59182312 - charge in muffin-tin spheres : - atom 1 Be : 3.20408844 - atom 2 Be : 3.20408844 - total charge in muffin-tins : 6.40817688 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03678518 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 7.47 - - RMS change in effective potential (target) : 0.282184E-03 ( 0.100000E-05) - Absolute change in total energy (target) : 0.364159E-03 ( 0.100000E-05) - Charge distance (target) : 0.465526E-05 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 7 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36073955 - _______________________________________________________________ - Fermi energy : 0.23652302 - Kinetic energy : 29.18972116 - Coulomb energy : -52.89260141 - Exchange energy : -5.35426219 - Correlation energy : -0.30359710 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115731 - valence : 4.00000000 - interstitial : 1.59182197 - charge in muffin-tin spheres : - atom 1 Be : 3.20408901 - atom 2 Be : 3.20408901 - total charge in muffin-tins : 6.40817803 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03678516 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 8.63 - - RMS change in effective potential (target) : 0.180855E-04 ( 0.100000E-05) - Absolute change in total energy (target) : 0.348222E-04 ( 0.100000E-05) - Charge distance (target) : 0.639506E-06 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 8 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36073692 - _______________________________________________________________ - Fermi energy : 0.23652308 - Kinetic energy : 29.18972198 - Coulomb energy : -52.89259977 - Exchange energy : -5.35426203 - Correlation energy : -0.30359710 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115731 - valence : 4.00000000 - interstitial : 1.59182210 - charge in muffin-tin spheres : - atom 1 Be : 3.20408895 - atom 2 Be : 3.20408895 - total charge in muffin-tins : 6.40817790 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03678517 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 9.80 - - RMS change in effective potential (target) : 0.777436E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.263050E-05 ( 0.100000E-05) - Charge distance (target) : 0.805355E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 9 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36073711 - _______________________________________________________________ - Fermi energy : 0.23652308 - Kinetic energy : 29.18972190 - Coulomb energy : -52.89259986 - Exchange energy : -5.35426204 - Correlation energy : -0.30359710 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115731 - valence : 4.00000000 - interstitial : 1.59182208 - charge in muffin-tin spheres : - atom 1 Be : 3.20408896 - atom 2 Be : 3.20408896 - total charge in muffin-tins : 6.40817792 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03678517 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 10.96 - - RMS change in effective potential (target) : 0.132723E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.190093E-06 ( 0.100000E-05) - Charge distance (target) : 0.990788E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 10 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36073710 - _______________________________________________________________ - Fermi energy : 0.23652308 - Kinetic energy : 29.18972190 - Coulomb energy : -52.89259986 - Exchange energy : -5.35426204 - Correlation energy : -0.30359710 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115731 - valence : 4.00000000 - interstitial : 1.59182208 - charge in muffin-tin spheres : - atom 1 Be : 3.20408896 - atom 2 Be : 3.20408896 - total charge in muffin-tins : 6.40817792 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03678517 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 12.13 - - RMS change in effective potential (target) : 0.374776E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.267213E-08 ( 0.100000E-05) - Charge distance (target) : 0.376019E-09 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Convergency criteria checked for the last 2 iterations + -| Convergence targets achieved. Performing final SCF iteration + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36073709 - _______________________________________________________________ - Fermi energy : 0.23652308 - Kinetic energy : 29.18972191 - Coulomb energy : -52.89259985 - Exchange energy : -5.35426204 - Correlation energy : -0.30359710 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115731 - valence : 4.00000000 - interstitial : 1.59182209 - charge in muffin-tin spheres : - atom 1 Be : 3.20408896 - atom 2 Be : 3.20408896 - total charge in muffin-tins : 6.40817791 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03678517 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop stopped + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - STATE.OUT is written - --------------------------------------------------------------------------------- -| Writing atomic positions and forces - --------------------------------------------------------------------------------- - - Atomic positions (lattice) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.66666666 0.33333334 0.50000000 - - Total atomic forces including IBS (cartesian) : - atom 1 Be : -0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.00000000 -0.00000000 0.00000000 - - Atomic force components including IBS (cartesian) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 HF force - : 0.00000000 -0.00000000 0.00000000 core correction - : -0.00000000 0.00000000 0.00000000 IBS correction - atom 2 Be : -0.00000000 -0.00000000 0.00000000 HF force - : -0.00000000 0.00000000 0.00000000 core correction - : 0.00000000 -0.00000000 0.00000000 IBS correction - -******************************************************************************** -| Groundstate module stopped * -******************************************************************************** - -******************************************************************************** -| Structure-optimization module started * -******************************************************************************** - Output level for this task is set to normal - - Maximum displacement tau_BFGS is : 0.3000 - Maximum displacement tau_newton is : 0.2000 - Maximum force target reached already at the initial configuration - -******************************************************************************** -| Structure-optimization module stopped * -******************************************************************************** - - Total time spent (seconds) : 12.12 - -================================================================================ -| EXCITING CARBON stopped = -================================================================================ diff --git a/test/examples/Be_opt/1-VOL/vol_03/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_03/KPOINTS.OUT deleted file mode 100644 index 2e6d074ca16da61e9e3ade4fbe99887702ac2156..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/KPOINTS.OUT +++ /dev/null @@ -1,22 +0,0 @@ - 21 : nkpt; k-point, vkl, wkpt, nmat below - 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99 - 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 88 - 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 86 - 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 72 - 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 87 - 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 79 - 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 80 - 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 93 - 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 84 - 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 83 - 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80 - 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 82 - 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 79 - 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83 - 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82 - 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 86 - 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82 - 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82 - 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82 - 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 80 - 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 92 diff --git a/test/examples/Be_opt/1-VOL/vol_03/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_03/LATTICE.OUT deleted file mode 100644 index 8a7971c746c15d9045a6aba97bda57ae0a50c511..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/LATTICE.OUT +++ /dev/null @@ -1,41 +0,0 @@ - -+----------------------------+ -| Real-space lattice vectors | -+----------------------------+ - -vector a1 : 4.300043000 0.000000000 0.000000000 -vector a2 : -2.150021500 3.723946459 0.000000000 -vector a3 : 0.000000000 0.000000000 6.450064500 - -Stored column-wise as a matrix : - 4.300043000 -2.150021500 0.000000000 - 0.000000000 3.723946459 0.000000000 - 0.000000000 0.000000000 6.450064500 - -Inverse of matrix : - 0.2325558140 0.1342661624 -0.000000000 - 0.000000000 0.2685323248 0.000000000 - 0.000000000 -0.000000000 0.1550372093 - -Unit cell volume : 103.2857207 - - -+----------------------------------+ -| Reciprocal-space lattice vectors | -+----------------------------------+ - -vector b1 : 1.461191273 0.8436191788 -0.000000000 -vector b2 : 0.000000000 1.687238358 0.000000000 -vector b3 : 0.000000000 -0.000000000 0.9741275157 - -Stored column-wise as a matrix : - 1.461191273 0.000000000 0.000000000 - 0.8436191788 1.687238358 -0.000000000 - -0.000000000 0.000000000 0.9741275157 - -Inverse of matrix : - 0.6843730990 0.000000000 -0.000000000 - -0.3421865495 0.5926844868 0.000000000 - 0.000000000 -0.000000000 1.026559648 - -Brillouin zone volume : 2.401592512 diff --git a/test/examples/Be_opt/1-VOL/vol_03/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_03/LINENGY.OUT deleted file mode 100644 index ff6fdcd186094595c66082c0a09f0e3b9528aeb3..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/LINENGY.OUT +++ /dev/null @@ -1,46 +0,0 @@ - -Species : 1 (Be), atom : 1 - APW functions : - l = 0, order = 1 : 0.2375000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2375000000 - l.o. = 1, l = 0, order = 2 : 0.2375000000 - -Species : 1 (Be), atom : 2 - APW functions : - l = 0, order = 1 : 0.2375000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2375000000 - l.o. = 1, l = 0, order = 2 : 0.2375000000 diff --git a/test/examples/Be_opt/1-VOL/vol_03/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_03/OCCSV.OUT deleted file mode 100644 index e07bf9f43e0f4460a81c20fefce85d2377be9e04..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_03/OCCSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_03/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_03/RMSDVEFF.OUT deleted file mode 100644 index cc8c14c69608bf45bb674fe0dc9fa45362d38f98..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/RMSDVEFF.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 3.893432178 - 2.812786661 - 0.1349899772E-01 - 0.3539134950E-02 - 0.2821839510E-03 - 0.1808546960E-04 - 0.7774362710E-06 - 0.1327234679E-06 - 0.3747764313E-07 - diff --git a/test/examples/Be_opt/1-VOL/vol_03/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_03/STATE.OUT deleted file mode 100644 index 28292676dca126b5f07876543a505f49aed76d2f..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_03/STATE.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMCRYS.OUT deleted file mode 100644 index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/SYMCRYS.OUT +++ /dev/null @@ -1,292 +0,0 @@ - -(translation vectors and rotation matrices are in lattice coordinates) - - 24 : nsymcrys - -Crystal symmetry : 1 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 2 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 3 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 4 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 5 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 6 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 7 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 8 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 9 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 10 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 11 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 12 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 13 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 14 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 15 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 16 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 17 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 18 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 19 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 20 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 21 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 22 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 23 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 24 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMGENR.OUT deleted file mode 100644 index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/SYMGENR.OUT +++ /dev/null @@ -1,64 +0,0 @@ - -Number of elements in symmetry group : 24 -Number of generators for symmetry group : 15 - -generating element: 23 , number of elemnts in orbit: 6 - (orbit of generator below) - 23 9 15 3 17 1 - -generating element: 22 , number of elemnts in orbit: 6 - (orbit of generator below) - 22 9 14 3 16 1 - -generating element: 2 , number of elemnts in orbit: 6 - (orbit of generator below) - 2 9 10 3 8 1 - -generating element: 7 , number of elemnts in orbit: 2 - (orbit of generator below) - 7 1 - -generating element: 20 , number of elemnts in orbit: 2 - (orbit of generator below) - 20 1 - -generating element: 5 , number of elemnts in orbit: 2 - (orbit of generator below) - 5 1 - -generating element: 12 , number of elemnts in orbit: 2 - (orbit of generator below) - 12 1 - -generating element: 6 , number of elemnts in orbit: 2 - (orbit of generator below) - 6 1 - -generating element: 24 , number of elemnts in orbit: 2 - (orbit of generator below) - 24 1 - -generating element: 18 , number of elemnts in orbit: 2 - (orbit of generator below) - 18 1 - -generating element: 21 , number of elemnts in orbit: 2 - (orbit of generator below) - 21 1 - -generating element: 13 , number of elemnts in orbit: 2 - (orbit of generator below) - 13 1 - -generating element: 4 , number of elemnts in orbit: 2 - (orbit of generator below) - 4 1 - -generating element: 11 , number of elemnts in orbit: 2 - (orbit of generator below) - 11 1 - -generating element: 19 , number of elemnts in orbit: 2 - (orbit of generator below) - 19 1 - diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMINV.OUT deleted file mode 100644 index 8af340ad4c8cadf2824cf3cbfcadae505d340236..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/SYMINV.OUT +++ /dev/null @@ -1,553 +0,0 @@ - 24 : nsymcrys - -Crystal symmetry, Bravais symmetry : 1 1 - inverse operations : 1 1 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 2 5 - inverse operations : 8 11 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 3 6 - inverse operations : 9 12 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 4 7 - inverse operations : 4 7 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 5 8 - inverse operations : 5 8 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 6 9 - inverse operations : 6 9 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 7 10 - inverse operations : 7 10 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 8 11 - inverse operations : 2 5 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 9 12 - inverse operations : 3 6 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 10 21 - inverse operations : 10 21 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 11 23 - inverse operations : 11 23 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 12 24 - inverse operations : 12 24 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 13 2 - inverse operations : 13 2 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 14 3 - inverse operations : 14 3 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 15 4 - inverse operations : 15 4 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 16 13 - inverse operations : 22 19 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 17 14 - inverse operations : 23 20 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 18 15 - inverse operations : 18 15 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 19 16 - inverse operations : 19 16 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 20 17 - inverse operations : 20 17 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 21 18 - inverse operations : 21 18 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 22 19 - inverse operations : 16 13 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 23 20 - inverse operations : 17 14 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 24 22 - inverse operations : 24 22 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMLAT.OUT deleted file mode 100644 index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/SYMLAT.OUT +++ /dev/null @@ -1,121 +0,0 @@ - 24 : nsymlat - - 1 - 1 0 0 - 0 1 0 - 0 0 1 - - 2 - -1 0 0 - -1 1 0 - 0 0 1 - - 3 - -1 0 0 - 0 -1 0 - 0 0 -1 - - 4 - -1 0 0 - 0 -1 0 - 0 0 1 - - 5 - -1 1 0 - -1 0 0 - 0 0 -1 - - 6 - -1 1 0 - -1 0 0 - 0 0 1 - - 7 - -1 1 0 - 0 1 0 - 0 0 -1 - - 8 - -1 1 0 - 0 1 0 - 0 0 1 - - 9 - 0 -1 0 - -1 0 0 - 0 0 -1 - - 10 - 0 -1 0 - -1 0 0 - 0 0 1 - - 11 - 0 -1 0 - 1 -1 0 - 0 0 -1 - - 12 - 0 -1 0 - 1 -1 0 - 0 0 1 - - 13 - 0 1 0 - -1 1 0 - 0 0 -1 - - 14 - 0 1 0 - -1 1 0 - 0 0 1 - - 15 - 0 1 0 - 1 0 0 - 0 0 -1 - - 16 - 0 1 0 - 1 0 0 - 0 0 1 - - 17 - 1 -1 0 - 0 -1 0 - 0 0 -1 - - 18 - 1 -1 0 - 0 -1 0 - 0 0 1 - - 19 - 1 -1 0 - 1 0 0 - 0 0 -1 - - 20 - 1 -1 0 - 1 0 0 - 0 0 1 - - 21 - 1 0 0 - 0 1 0 - 0 0 -1 - - 22 - -1 0 0 - -1 1 0 - 0 0 -1 - - 23 - 1 0 0 - 1 -1 0 - 0 0 -1 - - 24 - 1 0 0 - 1 -1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMMULT.OUT deleted file mode 100644 index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/SYMMULT.OUT +++ /dev/null @@ -1,579 +0,0 @@ - -The symmetry group contains spatial inversion symmetry - (first and second group element and product below) - 1 1 1 - 1 2 2 - 1 3 3 - 1 4 4 - 1 5 5 - 1 6 6 - 1 7 7 - 1 8 8 - 1 9 9 - 1 10 10 - 1 11 11 - 1 12 12 - 1 13 13 - 1 14 14 - 1 15 15 - 1 16 16 - 1 17 17 - 1 18 18 - 1 19 19 - 1 20 20 - 1 21 21 - 1 22 22 - 1 23 23 - 1 24 24 - 2 1 2 - 2 2 9 - 2 3 8 - 2 4 12 - 2 5 11 - 2 6 5 - 2 7 4 - 2 8 1 - 2 9 10 - 2 10 3 - 2 11 7 - 2 12 6 - 2 13 18 - 2 14 23 - 2 15 22 - 2 16 15 - 2 17 14 - 2 18 21 - 2 19 20 - 2 20 13 - 2 21 24 - 2 22 17 - 2 23 16 - 2 24 19 - 3 1 3 - 3 2 8 - 3 3 9 - 3 4 11 - 3 5 12 - 3 6 4 - 3 7 5 - 3 8 10 - 3 9 1 - 3 10 2 - 3 11 6 - 3 12 7 - 3 13 19 - 3 14 22 - 3 15 23 - 3 16 14 - 3 17 15 - 3 18 20 - 3 19 21 - 3 20 24 - 3 21 13 - 3 22 16 - 3 23 17 - 3 24 18 - 4 1 4 - 4 2 7 - 4 3 6 - 4 4 1 - 4 5 10 - 4 6 3 - 4 7 2 - 4 8 12 - 4 9 11 - 4 10 5 - 4 11 9 - 4 12 8 - 4 13 16 - 4 14 21 - 4 15 20 - 4 16 13 - 4 17 24 - 4 18 23 - 4 19 22 - 4 20 15 - 4 21 14 - 4 22 19 - 4 23 18 - 4 24 17 - 5 1 5 - 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21 21 1 - 21 22 6 - 21 23 7 - 21 24 8 - 22 1 22 - 22 2 17 - 22 3 16 - 22 4 13 - 22 5 24 - 22 6 21 - 22 7 20 - 22 8 15 - 22 9 14 - 22 10 23 - 22 11 19 - 22 12 18 - 22 13 6 - 22 14 3 - 22 15 2 - 22 16 1 - 22 17 10 - 22 18 5 - 22 19 4 - 22 20 12 - 22 21 11 - 22 22 9 - 22 23 8 - 22 24 7 - 23 1 23 - 23 2 16 - 23 3 17 - 23 4 24 - 23 5 13 - 23 6 20 - 23 7 21 - 23 8 14 - 23 9 15 - 23 10 22 - 23 11 18 - 23 12 19 - 23 13 7 - 23 14 2 - 23 15 3 - 23 16 10 - 23 17 1 - 23 18 4 - 23 19 5 - 23 20 11 - 23 21 12 - 23 22 8 - 23 23 9 - 23 24 6 - 24 1 24 - 24 2 21 - 24 3 20 - 24 4 23 - 24 5 22 - 24 6 17 - 24 7 16 - 24 8 19 - 24 9 18 - 24 10 13 - 24 11 15 - 24 12 14 - 24 13 10 - 24 14 12 - 24 15 11 - 24 16 7 - 24 17 6 - 24 18 9 - 24 19 8 - 24 20 3 - 24 21 2 - 24 22 5 - 24 23 4 - 24 24 1 diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMSITE.OUT deleted file mode 100644 index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/SYMSITE.OUT +++ /dev/null @@ -1,250 +0,0 @@ - -(rotation matrices are in lattice coordinates) - - -Species : 1 (Be), atom : 1 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - -Species : 1 (Be), atom : 2 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMT2.OUT deleted file mode 100644 index 1ec283b944d865bd1af53f687f88644475b34fea..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/SYMT2.OUT +++ /dev/null @@ -1,57 +0,0 @@ - -(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations - with respect to Cartesian coordinates) - - Upper limit for number of independent components : 2 - - ( e_22 0 0 ) - ( 0 e_22 0 ) - ( 0 0 e_33 ) - -(symmetrization matrices are in Cartesian coordinates) - -(1, 1)-component - 0.50000000 0.00000000 0.00000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 2)-component ; zero contribution - -0.00000000 -0.00000000 0.00000000 - 0.00000000 -0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 1)-component ; zero contribution - -0.00000000 0.00000000 0.00000000 - -0.00000000 -0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 2)-component - 0.50000000 0.00000000 0.00000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 1)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 2)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 3)-component - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 1.00000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_03/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_03/TOTENERGY.OUT deleted file mode 100644 index 2eeb99c9c3fa1f022451ceebe6e3a2bf2f63ccb7..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/TOTENERGY.OUT +++ /dev/null @@ -1,12 +0,0 @@ - -29.2922925681 - -29.3104493257 - -29.3250824441 - -29.3596293428 - -29.3610688823 - -29.3607047238 - -29.3607395460 - -29.3607369155 - -29.3607371056 - -29.3607371029 - -29.3607370852 - diff --git a/test/examples/Be_opt/1-VOL/vol_03/atoms.xml b/test/examples/Be_opt/1-VOL/vol_03/atoms.xml deleted file mode 100644 index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/atoms.xml +++ /dev/null @@ -1,11 +0,0 @@ - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_03/geometry.xml b/test/examples/Be_opt/1-VOL/vol_03/geometry.xml deleted file mode 100644 index 7dc9761005fc01add39dc39d95b1d65ec41cdea4..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/geometry.xml +++ /dev/null @@ -1,15 +0,0 @@ - - - Be: Lattice optimization - - - 4.300043000 0.000000000 0.000000000 - -2.150021500 3.723946459 0.000000000 - 0.000000000 0.000000000 6.450064500 - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_03/info.xml b/test/examples/Be_opt/1-VOL/vol_03/info.xml deleted file mode 100644 index 6f6a985bef4a935f956acaef65397b0327328b68..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/info.xml +++ /dev/null @@ -1,124 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 4.300043000 0.000000000 0.000000000 - -2.150021500 3.723946459 0.000000000 - 0.000000000 0.000000000 6.450064500 - 1.461191273 0.8436191788 -0.000000000 - 0.000000000 1.687238358 0.000000000 - 0.000000000 -0.000000000 0.9741275157 - - - - - - - - - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_03/input.xml b/test/examples/Be_opt/1-VOL/vol_03/input.xml deleted file mode 100644 index 8188c98c8c3ad5bba98bc523e8c4180fefa86586..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/input.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0000100000000001 0.0000000000000000 0.0000000000000000 - -0.5000050000000000 0.8660340602540000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.5000150000000001 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_03/output.screen b/test/examples/Be_opt/1-VOL/vol_03/output.screen deleted file mode 100644 index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_03/vol_03.xml b/test/examples/Be_opt/1-VOL/vol_03/vol_03.xml deleted file mode 100644 index 8188c98c8c3ad5bba98bc523e8c4180fefa86586..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_03/vol_03.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0000100000000001 0.0000000000000000 0.0000000000000000 - -0.5000050000000000 0.8660340602540000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.5000150000000001 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_04/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_04/BONDLENGTH.OUT deleted file mode 100644 index 57f31b6c981ad63e0b4357664e2de835bfc3173c..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/BONDLENGTH.OUT +++ /dev/null @@ -1,8 +0,0 @@ - -Distance between is = 1 (Be), ia = 1 and - is = 1 (Be), ia = 1 : 0.000000000 - is = 1 (Be), ia = 2 : 4.130932557 - -Distance between is = 1 (Be), ia = 2 and - is = 1 (Be), ia = 1 : 4.130932557 - is = 1 (Be), ia = 2 : 0.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_04/Be.xml b/test/examples/Be_opt/1-VOL/vol_04/Be.xml deleted file mode 100644 index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/Be.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_04/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_04/Be_scf.xml deleted file mode 100644 index 2477a4ce8b386b35cce06aa3e1887690dfd25f5c..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/Be_scf.xml +++ /dev/null @@ -1,23 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_04/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_04/DFSCFMAX.OUT deleted file mode 100644 index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/DFSCFMAX.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_04/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_04/EFERMI.OUT deleted file mode 100644 index 4de370430fdbab1f4a9c9d0804a820982ec57cb9..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/EFERMI.OUT +++ /dev/null @@ -1 +0,0 @@ - 0.2248183134 diff --git a/test/examples/Be_opt/1-VOL/vol_04/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_04/EIGVAL.OUT deleted file mode 100644 index f850d771578c88aadd34cd1d6de96ef0cb0ff2db..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/EIGVAL.OUT +++ /dev/null @@ -1,254 +0,0 @@ - 21 : nkpt - 8 : nstsv - - 1 0.000000000 0.000000000 0.000000000 : k-point, vkl - (state, eigenvalue and occupancy below) - 1 -0.1595329793 2.000000000 - 2 0.1097694415 2.000000000 - 3 0.3249902871 0.000000000 - 4 0.8046069681 0.000000000 - 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-Species : 1 (Be) - atom 1 is equivalent to atom(s) - 1 2 - atom 2 is equivalent to atom(s) - 1 2 diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVALCORE.OUT deleted file mode 100644 index a8aad9a4fea435cef00105695a3e0af859f72377..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/EVALCORE.OUT +++ /dev/null @@ -1,6 +0,0 @@ - -Species : 1 (Be), atom : 1 - n = 1, l = 0, k = 1 : -3.391470830 - -Species : 1 (Be), atom : 2 - n = 1, l = 0, k = 1 : -3.391470830 diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVALFV.OUT deleted file mode 100644 index 3736abedb586820a072d87f830735d55b816e042..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_04/EVALFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVALSV.OUT deleted file mode 100644 index c96966e438325971f756883e0b0b1df180f5283a..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_04/EVALSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVECFV.OUT deleted file mode 100644 index fb8b64fd297bcc80eb3905caf417b3451da67858..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_04/EVECFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVECSV.OUT deleted file mode 100644 index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_04/EVECSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_04/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_04/INFO.OUT deleted file mode 100644 index 0aaf44a8f643d000eb595e10400745c885226ff2..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/INFO.OUT +++ /dev/null @@ -1,526 +0,0 @@ -================================================================================ -| EXCITING CARBON started = -| version hash id: = -| = -| Date (DD-MM-YYYY) : 03-05-2018 = -| Time (hh:mm:ss) : 10:43:38 = -| = -| All units are atomic (Hartree, Bohr, etc.) = -================================================================================ - -******************************************************************************** -| Structural optimisation starting from atomic densities * -******************************************************************************** - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Starting initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - Lattice vectors (cartesian) : - 4.3645000000 0.0000000000 0.0000000000 - -2.1822500000 3.7797678583 0.0000000000 - 0.0000000000 0.0000000000 6.5467500000 - - Reciprocal lattice vectors (cartesian) : - 1.4396117097 0.8311602118 -0.0000000000 - 0.0000000000 1.6623204236 0.0000000000 - 0.0000000000 -0.0000000000 0.9597411398 - - Unit cell volume : 108.0004045653 - Brillouin zone volume : 2.2967526320 - - Species : 1 (Be) - parameters loaded from : Be.xml - name : beryllium - nuclear charge : -4.00000000 - electronic charge : 4.00000000 - atomic mass : 16428.20279000 - muffin-tin radius : 1.95000000 - # of radial points in muffin-tin : 250 - - atomic positions (lattice) : - 1 : 0.00000000 0.00000000 0.00000000 - 2 : 0.66666666 0.33333334 0.50000000 - - Total number of atoms per unit cell : 2 - - Spin treatment : spin-unpolarised - - Number of Bravais lattice symmetries : 24 - Number of crystal symmetries : 24 - - k-point grid : 6 6 4 - Total number of k-points : 21 - k-point set is reduced with crystal symmetries - - R^MT_min * |G+k|_max (rgkmax) : 7.00000000 - Species with R^MT_min : 1 (Be) - Maximum |G+k| for APW functions : 3.58974359 - Maximum |G| for potential and density : 12.00000000 - - G-vector grid sizes : 18 18 27 - Total number of G-vectors : 3151 - - Maximum angular momentum used for - APW functions : 8 - computing H and O matrix elements : 8 - potential and density : 8 - inner part of muffin-tin : 2 - - Total nuclear charge : -8.00000000 - Total electronic charge : 8.00000000 - Total core charge : 4.00000000 - Total valence charge : 4.00000000 - - Number of empty states : 5 - Total number of valence states : 8 - - Maximum Hamiltonian size : 99 - Maximum number of plane-waves : 97 - Total number of local-orbitals : 2 - - Exchange-correlation type : 22 - PBEsol, Phys. Rev. Lett. 100, 136406 (2008) - Generalised gradient approximation (GGA) - - Smearing scheme : Gaussian - Smearing width : 0.00100000 - - Using multisecant Broyden potential mixing - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Ending initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -******************************************************************************** -| Groundstate module started * -******************************************************************************** - Output level for this task is set to normal - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop started + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Density and potential initialised from atomic data - - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 1 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.29317534 - _______________________________________________________________ - Fermi energy : 0.22646801 - Kinetic energy : 29.15674050 - Coulomb energy : -52.81414210 - Exchange energy : -5.33378728 - Correlation energy : -0.30198646 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00116018 - valence : 4.00000000 - interstitial : 1.68966295 - charge in muffin-tin spheres : - atom 1 Be : 3.15516852 - atom 2 Be : 3.15516852 - total charge in muffin-tins : 6.31033705 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03561605 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 1.69 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 2 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.31118773 - _______________________________________________________________ - Fermi energy : 0.22608593 - Kinetic energy : 29.15059952 - Coulomb energy : -52.82506305 - Exchange energy : -5.33472408 - Correlation energy : -0.30200013 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115541 - valence : 4.00000000 - interstitial : 1.69018334 - charge in muffin-tin spheres : - atom 1 Be : 3.15490833 - atom 2 Be : 3.15490833 - total charge in muffin-tins : 6.30981666 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03562880 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 2.89 - - RMS change in effective potential (target) : 3.84110 ( 0.100000E-05) - Absolute change in total energy (target) : 0.180124E-01 ( 0.100000E-05) - Charge distance (target) : 0.737280E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 3 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.32566377 - _______________________________________________________________ - Fermi energy : 0.22576275 - Kinetic energy : 29.14541477 - Coulomb energy : -52.83361236 - Exchange energy : -5.33545509 - Correlation energy : -0.30201109 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115163 - valence : 4.00000000 - interstitial : 1.69061733 - charge in muffin-tin spheres : - atom 1 Be : 3.15469133 - atom 2 Be : 3.15469133 - total charge in muffin-tins : 6.30938267 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03563923 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 4.08 - - RMS change in effective potential (target) : 2.77515 ( 0.100000E-05) - Absolute change in total energy (target) : 0.144760E-01 ( 0.100000E-05) - Charge distance (target) : 0.596367E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 4 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35975420 - _______________________________________________________________ - Fermi energy : 0.22481145 - Kinetic energy : 29.13103176 - Coulomb energy : -52.85176579 - Exchange energy : -5.33698489 - Correlation energy : -0.30203529 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114318 - valence : 4.00000000 - interstitial : 1.69182191 - charge in muffin-tin spheres : - atom 1 Be : 3.15408904 - atom 2 Be : 3.15408904 - total charge in muffin-tins : 6.30817809 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03566564 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 5.26 - - RMS change in effective potential (target) : 0.133136E-01 ( 0.100000E-05) - Absolute change in total energy (target) : 0.340904E-01 ( 0.100000E-05) - Charge distance (target) : 0.143003E-02 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 5 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36127079 - _______________________________________________________________ - Fermi energy : 0.22481780 - Kinetic energy : 29.13091424 - Coulomb energy : -52.85304559 - Exchange energy : -5.33710396 - Correlation energy : -0.30203548 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114270 - valence : 4.00000000 - interstitial : 1.69179649 - charge in muffin-tin spheres : - atom 1 Be : 3.15410176 - atom 2 Be : 3.15410176 - total charge in muffin-tins : 6.30820351 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03566556 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 6.43 - - RMS change in effective potential (target) : 0.361725E-02 ( 0.100000E-05) - Absolute change in total energy (target) : 0.151659E-02 ( 0.100000E-05) - Charge distance (target) : 0.285874E-04 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 6 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36089039 - _______________________________________________________________ - Fermi energy : 0.22481867 - Kinetic energy : 29.13097053 - Coulomb energy : -52.85274931 - Exchange energy : -5.33707606 - Correlation energy : -0.30203554 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114281 - valence : 4.00000000 - interstitial : 1.69180484 - charge in muffin-tin spheres : - atom 1 Be : 3.15409758 - atom 2 Be : 3.15409758 - total charge in muffin-tins : 6.30819516 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03566564 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 7.61 - - RMS change in effective potential (target) : 0.274006E-03 ( 0.100000E-05) - Absolute change in total energy (target) : 0.380405E-03 ( 0.100000E-05) - Charge distance (target) : 0.486425E-05 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 7 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36092494 - _______________________________________________________________ - Fermi energy : 0.22481828 - Kinetic energy : 29.13096206 - Coulomb energy : -52.85277312 - Exchange energy : -5.33707837 - Correlation energy : -0.30203552 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114280 - valence : 4.00000000 - interstitial : 1.69180364 - charge in muffin-tin spheres : - atom 1 Be : 3.15409818 - atom 2 Be : 3.15409818 - total charge in muffin-tins : 6.30819636 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03566563 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 8.80 - - RMS change in effective potential (target) : 0.181678E-04 ( 0.100000E-05) - Absolute change in total energy (target) : 0.345547E-04 ( 0.100000E-05) - Charge distance (target) : 0.653045E-06 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 8 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36092226 - _______________________________________________________________ - Fermi energy : 0.22481832 - Kinetic energy : 29.13096291 - Coulomb energy : -52.85277145 - Exchange energy : -5.33707820 - Correlation energy : -0.30203552 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114281 - valence : 4.00000000 - interstitial : 1.69180377 - charge in muffin-tin spheres : - atom 1 Be : 3.15409811 - atom 2 Be : 3.15409811 - total charge in muffin-tins : 6.30819623 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03566563 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 9.99 - - RMS change in effective potential (target) : 0.545571E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.268033E-05 ( 0.100000E-05) - Charge distance (target) : 0.835652E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 9 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36092242 - _______________________________________________________________ - Fermi energy : 0.22481831 - Kinetic energy : 29.13096283 - Coulomb energy : -52.85277153 - Exchange energy : -5.33707821 - Correlation energy : -0.30203552 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114281 - valence : 4.00000000 - interstitial : 1.69180376 - charge in muffin-tin spheres : - atom 1 Be : 3.15409812 - atom 2 Be : 3.15409812 - total charge in muffin-tins : 6.30819624 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03566563 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 11.19 - - RMS change in effective potential (target) : 0.117973E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.161260E-06 ( 0.100000E-05) - Charge distance (target) : 0.966690E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 10 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36092242 - _______________________________________________________________ - Fermi energy : 0.22481831 - Kinetic energy : 29.13096283 - Coulomb energy : -52.85277153 - Exchange energy : -5.33707821 - Correlation energy : -0.30203552 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114281 - valence : 4.00000000 - interstitial : 1.69180376 - charge in muffin-tin spheres : - atom 1 Be : 3.15409812 - atom 2 Be : 3.15409812 - total charge in muffin-tins : 6.30819624 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03566563 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 12.38 - - RMS change in effective potential (target) : 0.399047E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.104787E-08 ( 0.100000E-05) - Charge distance (target) : 0.196852E-09 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Convergency criteria checked for the last 2 iterations + -| Convergence targets achieved. Performing final SCF iteration + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36092240 - _______________________________________________________________ - Fermi energy : 0.22481831 - Kinetic energy : 29.13096284 - Coulomb energy : -52.85277152 - Exchange energy : -5.33707821 - Correlation energy : -0.30203552 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114281 - valence : 4.00000000 - interstitial : 1.69180376 - charge in muffin-tin spheres : - atom 1 Be : 3.15409812 - atom 2 Be : 3.15409812 - total charge in muffin-tins : 6.30819624 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03566563 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop stopped + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - STATE.OUT is written - --------------------------------------------------------------------------------- -| Writing atomic positions and forces - --------------------------------------------------------------------------------- - - Atomic positions (lattice) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.66666666 0.33333334 0.50000000 - - Total atomic forces including IBS (cartesian) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : -0.00000000 0.00000000 0.00000000 - - Atomic force components including IBS (cartesian) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 HF force - : -0.00000000 0.00000000 0.00000000 core correction - : 0.00000000 0.00000000 0.00000000 IBS correction - atom 2 Be : -0.00000000 -0.00000000 0.00000000 HF force - : 0.00000000 -0.00000000 0.00000000 core correction - : -0.00000000 -0.00000000 0.00000000 IBS correction - -******************************************************************************** -| Groundstate module stopped * -******************************************************************************** - -******************************************************************************** -| Structure-optimization module started * -******************************************************************************** - Output level for this task is set to normal - - Maximum displacement tau_BFGS is : 0.3000 - Maximum displacement tau_newton is : 0.2000 - Maximum force target reached already at the initial configuration - -******************************************************************************** -| Structure-optimization module stopped * -******************************************************************************** - - Total time spent (seconds) : 12.39 - -================================================================================ -| EXCITING CARBON stopped = -================================================================================ diff --git a/test/examples/Be_opt/1-VOL/vol_04/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_04/KPOINTS.OUT deleted file mode 100644 index d9285a7cda9ee45032becbcb33d43172e001ad6e..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/KPOINTS.OUT +++ /dev/null @@ -1,22 +0,0 @@ - 21 : nkpt; k-point, vkl, wkpt, nmat below - 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99 - 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 88 - 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 86 - 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 80 - 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 91 - 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 82 - 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 80 - 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 93 - 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 88 - 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 87 - 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80 - 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 90 - 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 83 - 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83 - 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82 - 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 90 - 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 84 - 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82 - 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82 - 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 88 - 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 92 diff --git a/test/examples/Be_opt/1-VOL/vol_04/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_04/LATTICE.OUT deleted file mode 100644 index 1a302187972a8b00c03d62733b6e4cee87669b47..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/LATTICE.OUT +++ /dev/null @@ -1,41 +0,0 @@ - -+----------------------------+ -| Real-space lattice vectors | -+----------------------------+ - -vector a1 : 4.364500000 0.000000000 0.000000000 -vector a2 : -2.182250000 3.779767858 0.000000000 -vector a3 : 0.000000000 0.000000000 6.546750000 - -Stored column-wise as a matrix : - 4.364500000 -2.182250000 0.000000000 - 0.000000000 3.779767858 0.000000000 - 0.000000000 0.000000000 6.546750000 - -Inverse of matrix : - 0.2291213197 0.1322832562 -0.000000000 - 0.000000000 0.2645665124 0.000000000 - 0.000000000 -0.000000000 0.1527475465 - -Unit cell volume : 108.0004046 - - -+----------------------------------+ -| Reciprocal-space lattice vectors | -+----------------------------------+ - -vector b1 : 1.439611710 0.8311602118 -0.000000000 -vector b2 : 0.000000000 1.662320424 0.000000000 -vector b3 : 0.000000000 -0.000000000 0.9597411398 - -Stored column-wise as a matrix : - 1.439611710 0.000000000 0.000000000 - 0.8311602118 1.662320424 -0.000000000 - -0.000000000 0.000000000 0.9597411398 - -Inverse of matrix : - 0.6946317491 0.000000000 -0.000000000 - -0.3473158746 0.6015687384 0.000000000 - 0.000000000 -0.000000000 1.041947624 - -Brillouin zone volume : 2.296752632 diff --git a/test/examples/Be_opt/1-VOL/vol_04/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_04/LINENGY.OUT deleted file mode 100644 index fb97c002cfd34b1f2d3649940aad58f68035a014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/LINENGY.OUT +++ /dev/null @@ -1,46 +0,0 @@ - -Species : 1 (Be), atom : 1 - APW functions : - l = 0, order = 1 : 0.2300000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2300000000 - l.o. = 1, l = 0, order = 2 : 0.2300000000 - -Species : 1 (Be), atom : 2 - APW functions : - l = 0, order = 1 : 0.2300000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2300000000 - l.o. = 1, l = 0, order = 2 : 0.2300000000 diff --git a/test/examples/Be_opt/1-VOL/vol_04/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_04/OCCSV.OUT deleted file mode 100644 index 13aee1285cd8e9c7f3c959d9a709d087101265ab..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_04/OCCSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_04/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_04/RMSDVEFF.OUT deleted file mode 100644 index dd6f6486e47bb942e97cda999c81b60795fa3473..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/RMSDVEFF.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 3.841095748 - 2.775154246 - 0.1331360935E-01 - 0.3617245561E-02 - 0.2740064653E-03 - 0.1816782205E-04 - 0.5455708050E-06 - 0.1179733420E-06 - 0.3990472406E-07 - diff --git a/test/examples/Be_opt/1-VOL/vol_04/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_04/STATE.OUT deleted file mode 100644 index 798c9a193c70ffd09cb139134f96be003b61bc4d..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_04/STATE.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMCRYS.OUT deleted file mode 100644 index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/SYMCRYS.OUT +++ /dev/null @@ -1,292 +0,0 @@ - -(translation vectors and rotation matrices are in lattice coordinates) - - 24 : nsymcrys - -Crystal symmetry : 1 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 2 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 3 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 4 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 5 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 6 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 7 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 8 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 9 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 10 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 11 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 12 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 13 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 14 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 15 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 16 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 17 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 18 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 19 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 20 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 21 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 22 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 23 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 24 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMGENR.OUT deleted file mode 100644 index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/SYMGENR.OUT +++ /dev/null @@ -1,64 +0,0 @@ - -Number of elements in symmetry group : 24 -Number of generators for symmetry group : 15 - -generating element: 23 , number of elemnts in orbit: 6 - (orbit of generator below) - 23 9 15 3 17 1 - -generating element: 22 , number of elemnts in orbit: 6 - (orbit of generator below) - 22 9 14 3 16 1 - -generating element: 2 , number of elemnts in orbit: 6 - (orbit of generator below) - 2 9 10 3 8 1 - -generating element: 7 , number of elemnts in orbit: 2 - (orbit of generator below) - 7 1 - -generating element: 20 , number of elemnts in orbit: 2 - (orbit of generator below) - 20 1 - -generating element: 5 , number of elemnts in orbit: 2 - (orbit of generator below) - 5 1 - -generating element: 12 , number of elemnts in orbit: 2 - (orbit of generator below) - 12 1 - -generating element: 6 , number of elemnts in orbit: 2 - (orbit of generator below) - 6 1 - -generating element: 24 , number of elemnts in orbit: 2 - (orbit of generator below) - 24 1 - -generating element: 18 , number of elemnts in orbit: 2 - (orbit of generator below) - 18 1 - -generating element: 21 , number of elemnts in orbit: 2 - (orbit of generator below) - 21 1 - -generating element: 13 , number of elemnts in orbit: 2 - (orbit of generator below) - 13 1 - -generating element: 4 , number of elemnts in orbit: 2 - (orbit of generator below) - 4 1 - -generating element: 11 , number of elemnts in orbit: 2 - (orbit of generator below) - 11 1 - -generating element: 19 , number of elemnts in orbit: 2 - (orbit of generator below) - 19 1 - diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMINV.OUT deleted file mode 100644 index 9c843e887ca2daa4a767087ac8f1b6fa78a1dd50..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/SYMINV.OUT +++ /dev/null @@ -1,553 +0,0 @@ - 24 : nsymcrys - -Crystal symmetry, Bravais symmetry : 1 1 - inverse operations : 1 1 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 2 5 - inverse operations : 8 11 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 3 6 - inverse operations : 9 12 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 4 7 - inverse operations : 4 7 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 5 8 - inverse operations : 5 8 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 6 9 - inverse operations : 6 9 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 7 10 - inverse operations : 7 10 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 8 11 - inverse operations : 2 5 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 9 12 - inverse operations : 3 6 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 10 21 - inverse operations : 10 21 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 11 23 - inverse operations : 11 23 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 12 24 - inverse operations : 12 24 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 13 2 - inverse operations : 13 2 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 14 3 - inverse operations : 14 3 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 15 4 - inverse operations : 15 4 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 16 13 - inverse operations : 22 19 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 17 14 - inverse operations : 23 20 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 18 15 - inverse operations : 18 15 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 19 16 - inverse operations : 19 16 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 20 17 - inverse operations : 20 17 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 21 18 - inverse operations : 21 18 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 22 19 - inverse operations : 16 13 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 23 20 - inverse operations : 17 14 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 24 22 - inverse operations : 24 22 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMLAT.OUT deleted file mode 100644 index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/SYMLAT.OUT +++ /dev/null @@ -1,121 +0,0 @@ - 24 : nsymlat - - 1 - 1 0 0 - 0 1 0 - 0 0 1 - - 2 - -1 0 0 - -1 1 0 - 0 0 1 - - 3 - -1 0 0 - 0 -1 0 - 0 0 -1 - - 4 - -1 0 0 - 0 -1 0 - 0 0 1 - - 5 - -1 1 0 - -1 0 0 - 0 0 -1 - - 6 - -1 1 0 - -1 0 0 - 0 0 1 - - 7 - -1 1 0 - 0 1 0 - 0 0 -1 - - 8 - -1 1 0 - 0 1 0 - 0 0 1 - - 9 - 0 -1 0 - -1 0 0 - 0 0 -1 - - 10 - 0 -1 0 - -1 0 0 - 0 0 1 - - 11 - 0 -1 0 - 1 -1 0 - 0 0 -1 - - 12 - 0 -1 0 - 1 -1 0 - 0 0 1 - - 13 - 0 1 0 - -1 1 0 - 0 0 -1 - - 14 - 0 1 0 - -1 1 0 - 0 0 1 - - 15 - 0 1 0 - 1 0 0 - 0 0 -1 - - 16 - 0 1 0 - 1 0 0 - 0 0 1 - - 17 - 1 -1 0 - 0 -1 0 - 0 0 -1 - - 18 - 1 -1 0 - 0 -1 0 - 0 0 1 - - 19 - 1 -1 0 - 1 0 0 - 0 0 -1 - - 20 - 1 -1 0 - 1 0 0 - 0 0 1 - - 21 - 1 0 0 - 0 1 0 - 0 0 -1 - - 22 - -1 0 0 - -1 1 0 - 0 0 -1 - - 23 - 1 0 0 - 1 -1 0 - 0 0 -1 - - 24 - 1 0 0 - 1 -1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMMULT.OUT deleted file mode 100644 index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/SYMMULT.OUT +++ /dev/null @@ -1,579 +0,0 @@ - -The symmetry group contains spatial inversion symmetry - (first and second group element and product below) - 1 1 1 - 1 2 2 - 1 3 3 - 1 4 4 - 1 5 5 - 1 6 6 - 1 7 7 - 1 8 8 - 1 9 9 - 1 10 10 - 1 11 11 - 1 12 12 - 1 13 13 - 1 14 14 - 1 15 15 - 1 16 16 - 1 17 17 - 1 18 18 - 1 19 19 - 1 20 20 - 1 21 21 - 1 22 22 - 1 23 23 - 1 24 24 - 2 1 2 - 2 2 9 - 2 3 8 - 2 4 12 - 2 5 11 - 2 6 5 - 2 7 4 - 2 8 1 - 2 9 10 - 2 10 3 - 2 11 7 - 2 12 6 - 2 13 18 - 2 14 23 - 2 15 22 - 2 16 15 - 2 17 14 - 2 18 21 - 2 19 20 - 2 20 13 - 2 21 24 - 2 22 17 - 2 23 16 - 2 24 19 - 3 1 3 - 3 2 8 - 3 3 9 - 3 4 11 - 3 5 12 - 3 6 4 - 3 7 5 - 3 8 10 - 3 9 1 - 3 10 2 - 3 11 6 - 3 12 7 - 3 13 19 - 3 14 22 - 3 15 23 - 3 16 14 - 3 17 15 - 3 18 20 - 3 19 21 - 3 20 24 - 3 21 13 - 3 22 16 - 3 23 17 - 3 24 18 - 4 1 4 - 4 2 7 - 4 3 6 - 4 4 1 - 4 5 10 - 4 6 3 - 4 7 2 - 4 8 12 - 4 9 11 - 4 10 5 - 4 11 9 - 4 12 8 - 4 13 16 - 4 14 21 - 4 15 20 - 4 16 13 - 4 17 24 - 4 18 23 - 4 19 22 - 4 20 15 - 4 21 14 - 4 22 19 - 4 23 18 - 4 24 17 - 5 1 5 - 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21 21 1 - 21 22 6 - 21 23 7 - 21 24 8 - 22 1 22 - 22 2 17 - 22 3 16 - 22 4 13 - 22 5 24 - 22 6 21 - 22 7 20 - 22 8 15 - 22 9 14 - 22 10 23 - 22 11 19 - 22 12 18 - 22 13 6 - 22 14 3 - 22 15 2 - 22 16 1 - 22 17 10 - 22 18 5 - 22 19 4 - 22 20 12 - 22 21 11 - 22 22 9 - 22 23 8 - 22 24 7 - 23 1 23 - 23 2 16 - 23 3 17 - 23 4 24 - 23 5 13 - 23 6 20 - 23 7 21 - 23 8 14 - 23 9 15 - 23 10 22 - 23 11 18 - 23 12 19 - 23 13 7 - 23 14 2 - 23 15 3 - 23 16 10 - 23 17 1 - 23 18 4 - 23 19 5 - 23 20 11 - 23 21 12 - 23 22 8 - 23 23 9 - 23 24 6 - 24 1 24 - 24 2 21 - 24 3 20 - 24 4 23 - 24 5 22 - 24 6 17 - 24 7 16 - 24 8 19 - 24 9 18 - 24 10 13 - 24 11 15 - 24 12 14 - 24 13 10 - 24 14 12 - 24 15 11 - 24 16 7 - 24 17 6 - 24 18 9 - 24 19 8 - 24 20 3 - 24 21 2 - 24 22 5 - 24 23 4 - 24 24 1 diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMSITE.OUT deleted file mode 100644 index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/SYMSITE.OUT +++ /dev/null @@ -1,250 +0,0 @@ - -(rotation matrices are in lattice coordinates) - - -Species : 1 (Be), atom : 1 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - -Species : 1 (Be), atom : 2 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMT2.OUT deleted file mode 100644 index bcf36ab690008061bde99879325092c79641e5ec..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/SYMT2.OUT +++ /dev/null @@ -1,57 +0,0 @@ - -(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations - with respect to Cartesian coordinates) - - Upper limit for number of independent components : 2 - - ( e_22 0 0 ) - ( 0 e_22 0 ) - ( 0 0 e_33 ) - -(symmetrization matrices are in Cartesian coordinates) - -(1, 1)-component - 0.50000000 -0.00000000 0.00000000 - -0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 2)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 1)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 2)-component - 0.50000000 -0.00000000 0.00000000 - -0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 1)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 2)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 3)-component - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 1.00000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_04/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_04/TOTENERGY.OUT deleted file mode 100644 index 8d3bd65c2edac62ef1bf1e26b1b9c55dcc5cb12d..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/TOTENERGY.OUT +++ /dev/null @@ -1,12 +0,0 @@ - -29.2931753401 - -29.3111877304 - -29.3256637658 - -29.3597542020 - -29.3612707934 - -29.3608903883 - -29.3609249430 - -29.3609222627 - -29.3609224239 - -29.3609224229 - -29.3609224014 - diff --git a/test/examples/Be_opt/1-VOL/vol_04/atoms.xml b/test/examples/Be_opt/1-VOL/vol_04/atoms.xml deleted file mode 100644 index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/atoms.xml +++ /dev/null @@ -1,11 +0,0 @@ - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_04/geometry.xml b/test/examples/Be_opt/1-VOL/vol_04/geometry.xml deleted file mode 100644 index b92f212b148d2b3bb05dd60fe21bf718a11af797..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/geometry.xml +++ /dev/null @@ -1,15 +0,0 @@ - - - Be: Lattice optimization - - - 4.364500000 0.000000000 0.000000000 - -2.182250000 3.779767858 0.000000000 - 0.000000000 0.000000000 6.546750000 - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_04/info.xml b/test/examples/Be_opt/1-VOL/vol_04/info.xml deleted file mode 100644 index dae6963d9b68e0c59afc178f11f192515e068b72..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/info.xml +++ /dev/null @@ -1,124 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 4.364500000 0.000000000 0.000000000 - -2.182250000 3.779767858 0.000000000 - 0.000000000 0.000000000 6.546750000 - 1.439611710 0.8311602118 -0.000000000 - 0.000000000 1.662320424 0.000000000 - 0.000000000 -0.000000000 0.9597411398 - - - - - - - - - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_04/input.xml b/test/examples/Be_opt/1-VOL/vol_04/input.xml deleted file mode 100644 index 712307b6a3d680c441c3a36896151157e214ab06..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/input.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0149999999999999 0.0000000000000000 0.0000000000000000 - -0.5075000000000000 0.8790157809999999 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.5225000000000000 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_04/output.screen b/test/examples/Be_opt/1-VOL/vol_04/output.screen deleted file mode 100644 index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_04/vol_04.xml b/test/examples/Be_opt/1-VOL/vol_04/vol_04.xml deleted file mode 100644 index 712307b6a3d680c441c3a36896151157e214ab06..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_04/vol_04.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0149999999999999 0.0000000000000000 0.0000000000000000 - -0.5075000000000000 0.8790157809999999 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.5225000000000000 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_05/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_05/BONDLENGTH.OUT deleted file mode 100644 index 9522028d31e342c13a6bb13ddfe717b9715df0f8..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/BONDLENGTH.OUT +++ /dev/null @@ -1,8 +0,0 @@ - -Distance between is = 1 (Be), ia = 1 and - is = 1 (Be), ia = 1 : 0.000000000 - is = 1 (Be), ia = 2 : 4.191980822 - -Distance between is = 1 (Be), ia = 2 and - is = 1 (Be), ia = 1 : 4.191980822 - is = 1 (Be), ia = 2 : 0.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_05/Be.xml b/test/examples/Be_opt/1-VOL/vol_05/Be.xml deleted file mode 100644 index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/Be.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_05/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_05/Be_scf.xml deleted file mode 100644 index 139306c649daf251ad5e4c9d1fb51738b37747a9..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/Be_scf.xml +++ /dev/null @@ -1,23 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_05/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_05/DFSCFMAX.OUT deleted file mode 100644 index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/DFSCFMAX.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - 0.00000000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_05/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_05/EFERMI.OUT deleted file mode 100644 index 9e2694b8ed13ae81c7e983c18606c955dfc262b9..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/EFERMI.OUT +++ /dev/null @@ -1 +0,0 @@ - 0.2136788324 diff --git a/test/examples/Be_opt/1-VOL/vol_05/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_05/EIGVAL.OUT deleted file mode 100644 index 4ffb5739e342a704cdfb5b0b1558f31c33205b80..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/EIGVAL.OUT +++ /dev/null @@ -1,254 +0,0 @@ - 21 : nkpt - 8 : nstsv - - 1 0.000000000 0.000000000 0.000000000 : k-point, vkl - (state, eigenvalue and occupancy below) - 1 -0.1636132373 2.000000000 - 2 0.1019601632 2.000000000 - 3 0.3064176294 0.000000000 - 4 0.7726834317 0.000000000 - 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-Species : 1 (Be) - atom 1 is equivalent to atom(s) - 1 2 - atom 2 is equivalent to atom(s) - 1 2 diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVALCORE.OUT deleted file mode 100644 index d1d57c445664e62c2eb2559260641d447166dbff..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/EVALCORE.OUT +++ /dev/null @@ -1,6 +0,0 @@ - -Species : 1 (Be), atom : 1 - n = 1, l = 0, k = 1 : -3.408551357 - -Species : 1 (Be), atom : 2 - n = 1, l = 0, k = 1 : -3.408551357 diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVALFV.OUT deleted file mode 100644 index da7e99839a4e94c3c24605d9c78d940dc28883c7..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_05/EVALFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVALSV.OUT deleted file mode 100644 index e24384224dc13c4abe9b92987e1ea670f2b58f21..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_05/EVALSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVECFV.OUT deleted file mode 100644 index 1ac409f5c30dd5b06b2cc484ea26734dd7433dfb..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_05/EVECFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVECSV.OUT deleted file mode 100644 index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_05/EVECSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_05/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_05/INFO.OUT deleted file mode 100644 index 502293b228ff32efb4812bec2bae12f3e1304cdc..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/INFO.OUT +++ /dev/null @@ -1,526 +0,0 @@ -================================================================================ -| EXCITING CARBON started = -| version hash id: = -| = -| Date (DD-MM-YYYY) : 03-05-2018 = -| Time (hh:mm:ss) : 10:43:50 = -| = -| All units are atomic (Hartree, Bohr, etc.) = -================================================================================ - -******************************************************************************** -| Structural optimisation starting from atomic densities * -******************************************************************************** - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Starting initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - Lattice vectors (cartesian) : - 4.4290000000 0.0000000000 0.0000000000 - -2.2145000000 3.8356264966 0.0000000000 - 0.0000000000 0.0000000000 6.6435000000 - - Reciprocal lattice vectors (cartesian) : - 1.4186464907 0.8190559369 -0.0000000000 - 0.0000000000 1.6381118737 0.0000000000 - 0.0000000000 -0.0000000000 0.9457643271 - - Unit cell volume : 112.8597099270 - Brillouin zone volume : 2.1978632907 - - Species : 1 (Be) - parameters loaded from : Be.xml - name : beryllium - nuclear charge : -4.00000000 - electronic charge : 4.00000000 - atomic mass : 16428.20279000 - muffin-tin radius : 1.95000000 - # of radial points in muffin-tin : 250 - - atomic positions (lattice) : - 1 : 0.00000000 0.00000000 0.00000000 - 2 : 0.66666666 0.33333334 0.50000000 - - Total number of atoms per unit cell : 2 - - Spin treatment : spin-unpolarised - - Number of Bravais lattice symmetries : 24 - Number of crystal symmetries : 24 - - k-point grid : 6 6 4 - Total number of k-points : 21 - k-point set is reduced with crystal symmetries - - R^MT_min * |G+k|_max (rgkmax) : 7.00000000 - Species with R^MT_min : 1 (Be) - Maximum |G+k| for APW functions : 3.58974359 - Maximum |G| for potential and density : 12.00000000 - - G-vector grid sizes : 18 18 27 - Total number of G-vectors : 3331 - - Maximum angular momentum used for - APW functions : 8 - computing H and O matrix elements : 8 - potential and density : 8 - inner part of muffin-tin : 2 - - Total nuclear charge : -8.00000000 - Total electronic charge : 8.00000000 - Total core charge : 4.00000000 - Total valence charge : 4.00000000 - - Number of empty states : 5 - Total number of valence states : 8 - - Maximum Hamiltonian size : 100 - Maximum number of plane-waves : 98 - Total number of local-orbitals : 2 - - Exchange-correlation type : 22 - PBEsol, Phys. Rev. Lett. 100, 136406 (2008) - Generalised gradient approximation (GGA) - - Smearing scheme : Gaussian - Smearing width : 0.00100000 - - Using multisecant Broyden potential mixing - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Ending initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -******************************************************************************** -| Groundstate module started * -******************************************************************************** - Output level for this task is set to normal - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop started + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Density and potential initialised from atomic data - - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 1 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.29293721 - _______________________________________________________________ - Fermi energy : 0.21517954 - Kinetic energy : 29.10135595 - Coulomb energy : -52.77659426 - Exchange energy : -5.31723650 - Correlation energy : -0.30046241 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114684 - valence : 4.00000000 - interstitial : 1.78280074 - charge in muffin-tin spheres : - atom 1 Be : 3.10859963 - atom 2 Be : 3.10859963 - total charge in muffin-tins : 6.21719926 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03449395 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 1.64 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 2 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.31080733 - _______________________________________________________________ - Fermi energy : 0.21483291 - Kinetic energy : 29.09515625 - Coulomb energy : -52.78732891 - Exchange energy : -5.31815883 - Correlation energy : -0.30047584 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114205 - valence : 4.00000000 - interstitial : 1.78330218 - charge in muffin-tin spheres : - atom 1 Be : 3.10834891 - atom 2 Be : 3.10834891 - total charge in muffin-tins : 6.21669782 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03450606 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 2.86 - - RMS change in effective potential (target) : 3.81670 ( 0.100000E-05) - Absolute change in total energy (target) : 0.178701E-01 ( 0.100000E-05) - Charge distance (target) : 0.720446E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 3 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.32520540 - _______________________________________________________________ - Fermi energy : 0.21453933 - Kinetic energy : 29.08998317 - Coulomb energy : -52.79581534 - Exchange energy : -5.31888685 - Correlation energy : -0.30048638 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00113825 - valence : 4.00000000 - interstitial : 1.78372368 - charge in muffin-tin spheres : - atom 1 Be : 3.10813816 - atom 2 Be : 3.10813816 - total charge in muffin-tins : 6.21627632 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03451595 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 4.08 - - RMS change in effective potential (target) : 2.75761 ( 0.100000E-05) - Absolute change in total energy (target) : 0.143981E-01 ( 0.100000E-05) - Charge distance (target) : 0.583289E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 4 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35911342 - _______________________________________________________________ - Fermi energy : 0.21367207 - Kinetic energy : 29.07562934 - Coulomb energy : -52.81382346 - Exchange energy : -5.32040982 - Correlation energy : -0.30050948 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00112971 - valence : 4.00000000 - interstitial : 1.78491054 - charge in muffin-tin spheres : - atom 1 Be : 3.10754473 - atom 2 Be : 3.10754473 - total charge in muffin-tins : 6.21508946 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03454106 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 5.36 - - RMS change in effective potential (target) : 0.131859E-01 ( 0.100000E-05) - Absolute change in total energy (target) : 0.339080E-01 ( 0.100000E-05) - Charge distance (target) : 0.139844E-02 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 5 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36060128 - _______________________________________________________________ - Fermi energy : 0.21367833 - Kinetic energy : 29.07551839 - Coulomb energy : -52.81508289 - Exchange energy : -5.32052709 - Correlation energy : -0.30050968 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00112924 - valence : 4.00000000 - interstitial : 1.78488296 - charge in muffin-tin spheres : - atom 1 Be : 3.10755852 - atom 2 Be : 3.10755852 - total charge in muffin-tins : 6.21511704 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03454097 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 6.62 - - RMS change in effective potential (target) : 0.354669E-02 ( 0.100000E-05) - Absolute change in total energy (target) : 0.148786E-02 ( 0.100000E-05) - Charge distance (target) : 0.280421E-04 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 6 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36022535 - _______________________________________________________________ - Fermi energy : 0.21367918 - Kinetic energy : 29.07557409 - Coulomb energy : -52.81479019 - Exchange energy : -5.32049950 - Correlation energy : -0.30050974 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00112935 - valence : 4.00000000 - interstitial : 1.78489176 - charge in muffin-tin spheres : - atom 1 Be : 3.10755412 - atom 2 Be : 3.10755412 - total charge in muffin-tins : 6.21510824 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03454106 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 7.91 - - RMS change in effective potential (target) : 0.286377E-03 ( 0.100000E-05) - Absolute change in total energy (target) : 0.375928E-03 ( 0.100000E-05) - Charge distance (target) : 0.485515E-05 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 7 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36026132 - _______________________________________________________________ - Fermi energy : 0.21367879 - Kinetic energy : 29.07556535 - Coulomb energy : -52.81481505 - Exchange energy : -5.32050191 - Correlation energy : -0.30050972 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00112934 - valence : 4.00000000 - interstitial : 1.78489050 - charge in muffin-tin spheres : - atom 1 Be : 3.10755475 - atom 2 Be : 3.10755475 - total charge in muffin-tins : 6.21510950 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03454104 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 9.17 - - RMS change in effective potential (target) : 0.191690E-04 ( 0.100000E-05) - Absolute change in total energy (target) : 0.359745E-04 ( 0.100000E-05) - Charge distance (target) : 0.653405E-06 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 8 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36025854 - _______________________________________________________________ - Fermi energy : 0.21367884 - Kinetic energy : 29.07556622 - Coulomb energy : -52.81481330 - Exchange energy : -5.32050173 - Correlation energy : -0.30050972 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00112934 - valence : 4.00000000 - interstitial : 1.78489064 - charge in muffin-tin spheres : - atom 1 Be : 3.10755468 - atom 2 Be : 3.10755468 - total charge in muffin-tins : 6.21510936 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03454104 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 10.42 - - RMS change in effective potential (target) : 0.621221E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.278795E-05 ( 0.100000E-05) - Charge distance (target) : 0.825817E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 9 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36025871 - _______________________________________________________________ - Fermi energy : 0.21367883 - Kinetic energy : 29.07556614 - Coulomb energy : -52.81481338 - Exchange energy : -5.32050174 - Correlation energy : -0.30050972 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00112934 - valence : 4.00000000 - interstitial : 1.78489062 - charge in muffin-tin spheres : - atom 1 Be : 3.10755469 - atom 2 Be : 3.10755469 - total charge in muffin-tins : 6.21510938 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03454104 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 11.67 - - RMS change in effective potential (target) : 0.692370E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.170691E-06 ( 0.100000E-05) - Charge distance (target) : 0.955153E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 10 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36025869 - _______________________________________________________________ - Fermi energy : 0.21367883 - Kinetic energy : 29.07556615 - Coulomb energy : -52.81481337 - Exchange energy : -5.32050174 - Correlation energy : -0.30050972 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00112934 - valence : 4.00000000 - interstitial : 1.78489062 - charge in muffin-tin spheres : - atom 1 Be : 3.10755469 - atom 2 Be : 3.10755469 - total charge in muffin-tins : 6.21510938 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03454104 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 12.94 - - RMS change in effective potential (target) : 0.284174E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.187702E-07 ( 0.100000E-05) - Charge distance (target) : 0.122863E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Convergency criteria checked for the last 2 iterations + -| Convergence targets achieved. Performing final SCF iteration + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36025869 - _______________________________________________________________ - Fermi energy : 0.21367883 - Kinetic energy : 29.07556615 - Coulomb energy : -52.81481337 - Exchange energy : -5.32050174 - Correlation energy : -0.30050972 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00112934 - valence : 4.00000000 - interstitial : 1.78489062 - charge in muffin-tin spheres : - atom 1 Be : 3.10755469 - atom 2 Be : 3.10755469 - total charge in muffin-tins : 6.21510938 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03454104 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop stopped + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - STATE.OUT is written - --------------------------------------------------------------------------------- -| Writing atomic positions and forces - --------------------------------------------------------------------------------- - - Atomic positions (lattice) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.66666666 0.33333334 0.50000000 - - Total atomic forces including IBS (cartesian) : - atom 1 Be : -0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.00000000 -0.00000000 0.00000000 - - Atomic force components including IBS (cartesian) : - atom 1 Be : -0.00000000 0.00000000 0.00000000 HF force - : 0.00000000 0.00000000 0.00000000 core correction - : 0.00000000 -0.00000000 0.00000000 IBS correction - atom 2 Be : 0.00000000 -0.00000000 0.00000000 HF force - : -0.00000000 0.00000000 0.00000000 core correction - : 0.00000000 0.00000000 0.00000000 IBS correction - -******************************************************************************** -| Groundstate module stopped * -******************************************************************************** - -******************************************************************************** -| Structure-optimization module started * -******************************************************************************** - Output level for this task is set to normal - - Maximum displacement tau_BFGS is : 0.3000 - Maximum displacement tau_newton is : 0.2000 - Maximum force target reached already at the initial configuration - -******************************************************************************** -| Structure-optimization module stopped * -******************************************************************************** - - Total time spent (seconds) : 13.06 - -================================================================================ -| EXCITING CARBON stopped = -================================================================================ diff --git a/test/examples/Be_opt/1-VOL/vol_05/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_05/KPOINTS.OUT deleted file mode 100644 index a1ea46be8d037a8109b43e29f97acbff358a93cd..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/KPOINTS.OUT +++ /dev/null @@ -1,22 +0,0 @@ - 21 : nkpt; k-point, vkl, wkpt, nmat below - 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99 - 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 95 - 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 94 - 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 92 - 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 91 - 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 85 - 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 92 - 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 100 - 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 96 - 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 92 - 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 86 - 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 93 - 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 88 - 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83 - 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 94 - 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 94 - 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 84 - 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82 - 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 90 - 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 92 - 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 92 diff --git a/test/examples/Be_opt/1-VOL/vol_05/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_05/LATTICE.OUT deleted file mode 100644 index 9dc0d9c3be5c7ad45f8d25b05af5a6081e60580e..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/LATTICE.OUT +++ /dev/null @@ -1,41 +0,0 @@ - -+----------------------------+ -| Real-space lattice vectors | -+----------------------------+ - -vector a1 : 4.429000000 0.000000000 0.000000000 -vector a2 : -2.214500000 3.835626497 0.000000000 -vector a3 : 0.000000000 0.000000000 6.643500000 - -Stored column-wise as a matrix : - 4.429000000 -2.214500000 0.000000000 - 0.000000000 3.835626497 0.000000000 - 0.000000000 0.000000000 6.643500000 - -Inverse of matrix : - 0.2257846015 0.1303568010 -0.000000000 - 0.000000000 0.2607136020 0.000000000 - 0.000000000 -0.000000000 0.1505230677 - -Unit cell volume : 112.8597099 - - -+----------------------------------+ -| Reciprocal-space lattice vectors | -+----------------------------------+ - -vector b1 : 1.418646491 0.8190559369 -0.000000000 -vector b2 : 0.000000000 1.638111874 0.000000000 -vector b3 : 0.000000000 -0.000000000 0.9457643271 - -Stored column-wise as a matrix : - 1.418646491 0.000000000 0.000000000 - 0.8190559369 1.638111874 -0.000000000 - -0.000000000 0.000000000 0.9457643271 - -Inverse of matrix : - 0.7048972430 0.000000000 -0.000000000 - -0.3524486215 0.6104589168 0.000000000 - 0.000000000 -0.000000000 1.057345864 - -Brillouin zone volume : 2.197863291 diff --git a/test/examples/Be_opt/1-VOL/vol_05/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_05/LINENGY.OUT deleted file mode 100644 index c83aa4ca55dcb5ec59ef6f2d2246dca5550a46e7..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/LINENGY.OUT +++ /dev/null @@ -1,46 +0,0 @@ - -Species : 1 (Be), atom : 1 - APW functions : - l = 0, order = 1 : 0.2225000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2225000000 - l.o. = 1, l = 0, order = 2 : 0.2225000000 - -Species : 1 (Be), atom : 2 - APW functions : - l = 0, order = 1 : 0.2225000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2225000000 - l.o. = 1, l = 0, order = 2 : 0.2225000000 diff --git a/test/examples/Be_opt/1-VOL/vol_05/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_05/OCCSV.OUT deleted file mode 100644 index e07bf9f43e0f4460a81c20fefce85d2377be9e04..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_05/OCCSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_05/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_05/RMSDVEFF.OUT deleted file mode 100644 index c1734861e9f80ce076650de1e5505695dbaafeb8..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/RMSDVEFF.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 3.816701444 - 2.757608906 - 0.1318585112E-01 - 0.3546685911E-02 - 0.2863770418E-03 - 0.1916898005E-04 - 0.6212208404E-06 - 0.6923704768E-07 - 0.2841743740E-07 - diff --git a/test/examples/Be_opt/1-VOL/vol_05/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_05/STATE.OUT deleted file mode 100644 index 9d0e604fe99c1476d41f51e19c7da275103fdf09..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/1-VOL/vol_05/STATE.OUT and /dev/null differ diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMCRYS.OUT deleted file mode 100644 index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/SYMCRYS.OUT +++ /dev/null @@ -1,292 +0,0 @@ - -(translation vectors and rotation matrices are in lattice coordinates) - - 24 : nsymcrys - -Crystal symmetry : 1 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 2 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 3 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 4 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 5 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 6 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 7 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 8 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 9 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 10 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 11 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 12 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 13 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 14 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 15 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 16 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 17 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 18 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 19 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 20 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 21 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 22 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 23 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 24 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMGENR.OUT deleted file mode 100644 index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/SYMGENR.OUT +++ /dev/null @@ -1,64 +0,0 @@ - -Number of elements in symmetry group : 24 -Number of generators for symmetry group : 15 - -generating element: 23 , number of elemnts in orbit: 6 - (orbit of generator below) - 23 9 15 3 17 1 - -generating element: 22 , number of elemnts in orbit: 6 - (orbit of generator below) - 22 9 14 3 16 1 - -generating element: 2 , number of elemnts in orbit: 6 - (orbit of generator below) - 2 9 10 3 8 1 - -generating element: 7 , number of elemnts in orbit: 2 - (orbit of generator below) - 7 1 - -generating element: 20 , number of elemnts in orbit: 2 - (orbit of generator below) - 20 1 - -generating element: 5 , number of elemnts in orbit: 2 - (orbit of generator below) - 5 1 - -generating element: 12 , number of elemnts in orbit: 2 - (orbit of generator below) - 12 1 - -generating element: 6 , number of elemnts in orbit: 2 - (orbit of generator below) - 6 1 - -generating element: 24 , number of elemnts in orbit: 2 - (orbit of generator below) - 24 1 - -generating element: 18 , number of elemnts in orbit: 2 - (orbit of generator below) - 18 1 - -generating element: 21 , number of elemnts in orbit: 2 - (orbit of generator below) - 21 1 - -generating element: 13 , number of elemnts in orbit: 2 - (orbit of generator below) - 13 1 - -generating element: 4 , number of elemnts in orbit: 2 - (orbit of generator below) - 4 1 - -generating element: 11 , number of elemnts in orbit: 2 - (orbit of generator below) - 11 1 - -generating element: 19 , number of elemnts in orbit: 2 - (orbit of generator below) - 19 1 - diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMINV.OUT deleted file mode 100644 index 99a74fc0dc62fb552832edfdd8504252472de0fc..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/SYMINV.OUT +++ /dev/null @@ -1,553 +0,0 @@ - 24 : nsymcrys - -Crystal symmetry, Bravais symmetry : 1 1 - inverse operations : 1 1 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 2 5 - inverse operations : 8 11 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 3 6 - inverse operations : 9 12 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 4 7 - inverse operations : 4 7 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 5 8 - inverse operations : 5 8 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 6 9 - inverse operations : 6 9 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 7 10 - inverse operations : 7 10 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 8 11 - inverse operations : 2 5 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 9 12 - inverse operations : 3 6 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 10 21 - inverse operations : 10 21 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 11 23 - inverse operations : 11 23 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 12 24 - inverse operations : 12 24 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 13 2 - inverse operations : 13 2 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 14 3 - inverse operations : 14 3 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 15 4 - inverse operations : 15 4 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 16 13 - inverse operations : 22 19 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 17 14 - inverse operations : 23 20 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 18 15 - inverse operations : 18 15 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 19 16 - inverse operations : 19 16 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 20 17 - inverse operations : 20 17 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 21 18 - inverse operations : 21 18 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 22 19 - inverse operations : 16 13 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 23 20 - inverse operations : 17 14 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 24 22 - inverse operations : 24 22 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMLAT.OUT deleted file mode 100644 index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/SYMLAT.OUT +++ /dev/null @@ -1,121 +0,0 @@ - 24 : nsymlat - - 1 - 1 0 0 - 0 1 0 - 0 0 1 - - 2 - -1 0 0 - -1 1 0 - 0 0 1 - - 3 - -1 0 0 - 0 -1 0 - 0 0 -1 - - 4 - -1 0 0 - 0 -1 0 - 0 0 1 - - 5 - -1 1 0 - -1 0 0 - 0 0 -1 - - 6 - -1 1 0 - -1 0 0 - 0 0 1 - - 7 - -1 1 0 - 0 1 0 - 0 0 -1 - - 8 - -1 1 0 - 0 1 0 - 0 0 1 - - 9 - 0 -1 0 - -1 0 0 - 0 0 -1 - - 10 - 0 -1 0 - -1 0 0 - 0 0 1 - - 11 - 0 -1 0 - 1 -1 0 - 0 0 -1 - - 12 - 0 -1 0 - 1 -1 0 - 0 0 1 - - 13 - 0 1 0 - -1 1 0 - 0 0 -1 - - 14 - 0 1 0 - -1 1 0 - 0 0 1 - - 15 - 0 1 0 - 1 0 0 - 0 0 -1 - - 16 - 0 1 0 - 1 0 0 - 0 0 1 - - 17 - 1 -1 0 - 0 -1 0 - 0 0 -1 - - 18 - 1 -1 0 - 0 -1 0 - 0 0 1 - - 19 - 1 -1 0 - 1 0 0 - 0 0 -1 - - 20 - 1 -1 0 - 1 0 0 - 0 0 1 - - 21 - 1 0 0 - 0 1 0 - 0 0 -1 - - 22 - -1 0 0 - -1 1 0 - 0 0 -1 - - 23 - 1 0 0 - 1 -1 0 - 0 0 -1 - - 24 - 1 0 0 - 1 -1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMMULT.OUT deleted file mode 100644 index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/SYMMULT.OUT +++ /dev/null @@ -1,579 +0,0 @@ - -The symmetry group contains spatial inversion symmetry - (first and second group element and product below) - 1 1 1 - 1 2 2 - 1 3 3 - 1 4 4 - 1 5 5 - 1 6 6 - 1 7 7 - 1 8 8 - 1 9 9 - 1 10 10 - 1 11 11 - 1 12 12 - 1 13 13 - 1 14 14 - 1 15 15 - 1 16 16 - 1 17 17 - 1 18 18 - 1 19 19 - 1 20 20 - 1 21 21 - 1 22 22 - 1 23 23 - 1 24 24 - 2 1 2 - 2 2 9 - 2 3 8 - 2 4 12 - 2 5 11 - 2 6 5 - 2 7 4 - 2 8 1 - 2 9 10 - 2 10 3 - 2 11 7 - 2 12 6 - 2 13 18 - 2 14 23 - 2 15 22 - 2 16 15 - 2 17 14 - 2 18 21 - 2 19 20 - 2 20 13 - 2 21 24 - 2 22 17 - 2 23 16 - 2 24 19 - 3 1 3 - 3 2 8 - 3 3 9 - 3 4 11 - 3 5 12 - 3 6 4 - 3 7 5 - 3 8 10 - 3 9 1 - 3 10 2 - 3 11 6 - 3 12 7 - 3 13 19 - 3 14 22 - 3 15 23 - 3 16 14 - 3 17 15 - 3 18 20 - 3 19 21 - 3 20 24 - 3 21 13 - 3 22 16 - 3 23 17 - 3 24 18 - 4 1 4 - 4 2 7 - 4 3 6 - 4 4 1 - 4 5 10 - 4 6 3 - 4 7 2 - 4 8 12 - 4 9 11 - 4 10 5 - 4 11 9 - 4 12 8 - 4 13 16 - 4 14 21 - 4 15 20 - 4 16 13 - 4 17 24 - 4 18 23 - 4 19 22 - 4 20 15 - 4 21 14 - 4 22 19 - 4 23 18 - 4 24 17 - 5 1 5 - 5 2 6 - 5 3 7 - 5 4 10 - 5 5 1 - 5 6 2 - 5 7 3 - 5 8 11 - 5 9 12 - 5 10 4 - 5 11 8 - 5 12 9 - 5 13 17 - 5 14 20 - 5 15 21 - 5 16 24 - 5 17 13 - 5 18 22 - 5 19 23 - 5 20 14 - 5 21 15 - 5 22 18 - 5 23 19 - 5 24 16 - 6 1 6 - 6 2 12 - 6 3 11 - 6 4 9 - 6 5 8 - 6 6 1 - 6 7 10 - 6 8 5 - 6 9 4 - 6 10 7 - 6 11 3 - 6 12 2 - 6 13 22 - 6 14 19 - 6 15 18 - 6 16 21 - 6 17 20 - 6 18 15 - 6 19 14 - 6 20 17 - 6 21 16 - 6 22 13 - 6 23 24 - 6 24 23 - 7 1 7 - 7 2 11 - 7 3 12 - 7 4 8 - 7 5 9 - 7 6 10 - 7 7 1 - 7 8 4 - 7 9 5 - 7 10 6 - 7 11 2 - 7 12 3 - 7 13 23 - 7 14 18 - 7 15 19 - 7 16 20 - 7 17 21 - 7 18 14 - 7 19 15 - 7 20 16 - 7 21 17 - 7 22 24 - 7 23 13 - 7 24 22 - 8 1 8 - 8 2 1 - 8 3 10 - 8 4 7 - 8 5 6 - 8 6 12 - 8 7 11 - 8 8 3 - 8 9 2 - 8 10 9 - 8 11 5 - 8 12 4 - 8 13 20 - 8 14 17 - 8 15 16 - 8 16 23 - 8 17 22 - 8 18 13 - 8 19 24 - 8 20 19 - 8 21 18 - 8 22 15 - 8 23 14 - 8 24 21 - 9 1 9 - 9 2 10 - 9 3 1 - 9 4 6 - 9 5 7 - 9 6 11 - 9 7 12 - 9 8 2 - 9 9 3 - 9 10 8 - 9 11 4 - 9 12 5 - 9 13 21 - 9 14 16 - 9 15 17 - 9 16 22 - 9 17 23 - 9 18 24 - 9 19 13 - 9 20 18 - 9 21 19 - 9 22 14 - 9 23 15 - 9 24 20 - 10 1 10 - 10 2 3 - 10 3 2 - 10 4 5 - 10 5 4 - 10 6 7 - 10 7 6 - 10 8 9 - 10 9 8 - 10 10 1 - 10 11 12 - 10 12 11 - 10 13 24 - 10 14 15 - 10 15 14 - 10 16 17 - 10 17 16 - 10 18 19 - 10 19 18 - 10 20 21 - 10 21 20 - 10 22 23 - 10 23 22 - 10 24 13 - 11 1 11 - 11 2 5 - 11 3 4 - 11 4 3 - 11 5 2 - 11 6 9 - 11 7 8 - 11 8 7 - 11 9 6 - 11 10 12 - 11 11 1 - 11 12 10 - 11 13 14 - 11 14 13 - 11 15 24 - 11 16 19 - 11 17 18 - 11 18 17 - 11 19 16 - 11 20 23 - 11 21 22 - 11 22 21 - 11 23 20 - 11 24 15 - 12 1 12 - 12 2 4 - 12 3 5 - 12 4 2 - 12 5 3 - 12 6 8 - 12 7 9 - 12 8 6 - 12 9 7 - 12 10 11 - 12 11 10 - 12 12 1 - 12 13 15 - 12 14 24 - 12 15 13 - 12 16 18 - 12 17 19 - 12 18 16 - 12 19 17 - 12 20 22 - 12 21 23 - 12 22 20 - 12 23 21 - 12 24 14 - 13 1 13 - 13 2 20 - 13 3 21 - 13 4 22 - 13 5 23 - 13 6 16 - 13 7 17 - 13 8 18 - 13 9 19 - 13 10 24 - 13 11 14 - 13 12 15 - 13 13 1 - 13 14 11 - 13 15 12 - 13 16 6 - 13 17 7 - 13 18 8 - 13 19 9 - 13 20 2 - 13 21 3 - 13 22 4 - 13 23 5 - 13 24 10 - 14 1 14 - 14 2 23 - 14 3 22 - 14 4 21 - 14 5 20 - 14 6 19 - 14 7 18 - 14 8 17 - 14 9 16 - 14 10 15 - 14 11 13 - 14 12 24 - 14 13 11 - 14 14 1 - 14 15 10 - 14 16 9 - 14 17 8 - 14 18 7 - 14 19 6 - 14 20 5 - 14 21 4 - 14 22 3 - 14 23 2 - 14 24 12 - 15 1 15 - 15 2 22 - 15 3 23 - 15 4 20 - 15 5 21 - 15 6 18 - 15 7 19 - 15 8 16 - 15 9 17 - 15 10 14 - 15 11 24 - 15 12 13 - 15 13 12 - 15 14 10 - 15 15 1 - 15 16 8 - 15 17 9 - 15 18 6 - 15 19 7 - 15 20 4 - 15 21 5 - 15 22 2 - 15 23 3 - 15 24 11 - 16 1 16 - 16 2 15 - 16 3 14 - 16 4 19 - 16 5 18 - 16 6 13 - 16 7 24 - 16 8 23 - 16 9 22 - 16 10 17 - 16 11 21 - 16 12 20 - 16 13 4 - 16 14 9 - 16 15 8 - 16 16 3 - 16 17 2 - 16 18 12 - 16 19 11 - 16 20 7 - 16 21 6 - 16 22 1 - 16 23 10 - 16 24 5 - 17 1 17 - 17 2 14 - 17 3 15 - 17 4 18 - 17 5 19 - 17 6 24 - 17 7 13 - 17 8 22 - 17 9 23 - 17 10 16 - 17 11 20 - 17 12 21 - 17 13 5 - 17 14 8 - 17 15 9 - 17 16 2 - 17 17 3 - 17 18 11 - 17 19 12 - 17 20 6 - 17 21 7 - 17 22 10 - 17 23 1 - 17 24 4 - 18 1 18 - 18 2 13 - 18 3 24 - 18 4 17 - 18 5 16 - 18 6 15 - 18 7 14 - 18 8 21 - 18 9 20 - 18 10 19 - 18 11 23 - 18 12 22 - 18 13 2 - 18 14 7 - 18 15 6 - 18 16 5 - 18 17 4 - 18 18 1 - 18 19 10 - 18 20 9 - 18 21 8 - 18 22 12 - 18 23 11 - 18 24 3 - 19 1 19 - 19 2 24 - 19 3 13 - 19 4 16 - 19 5 17 - 19 6 14 - 19 7 15 - 19 8 20 - 19 9 21 - 19 10 18 - 19 11 22 - 19 12 23 - 19 13 3 - 19 14 6 - 19 15 7 - 19 16 4 - 19 17 5 - 19 18 10 - 19 19 1 - 19 20 8 - 19 21 9 - 19 22 11 - 19 23 12 - 19 24 2 - 20 1 20 - 20 2 19 - 20 3 18 - 20 4 15 - 20 5 14 - 20 6 23 - 20 7 22 - 20 8 13 - 20 9 24 - 20 10 21 - 20 11 17 - 20 12 16 - 20 13 8 - 20 14 5 - 20 15 4 - 20 16 12 - 20 17 11 - 20 18 3 - 20 19 2 - 20 20 1 - 20 21 10 - 20 22 7 - 20 23 6 - 20 24 9 - 21 1 21 - 21 2 18 - 21 3 19 - 21 4 14 - 21 5 15 - 21 6 22 - 21 7 23 - 21 8 24 - 21 9 13 - 21 10 20 - 21 11 16 - 21 12 17 - 21 13 9 - 21 14 4 - 21 15 5 - 21 16 11 - 21 17 12 - 21 18 2 - 21 19 3 - 21 20 10 - 21 21 1 - 21 22 6 - 21 23 7 - 21 24 8 - 22 1 22 - 22 2 17 - 22 3 16 - 22 4 13 - 22 5 24 - 22 6 21 - 22 7 20 - 22 8 15 - 22 9 14 - 22 10 23 - 22 11 19 - 22 12 18 - 22 13 6 - 22 14 3 - 22 15 2 - 22 16 1 - 22 17 10 - 22 18 5 - 22 19 4 - 22 20 12 - 22 21 11 - 22 22 9 - 22 23 8 - 22 24 7 - 23 1 23 - 23 2 16 - 23 3 17 - 23 4 24 - 23 5 13 - 23 6 20 - 23 7 21 - 23 8 14 - 23 9 15 - 23 10 22 - 23 11 18 - 23 12 19 - 23 13 7 - 23 14 2 - 23 15 3 - 23 16 10 - 23 17 1 - 23 18 4 - 23 19 5 - 23 20 11 - 23 21 12 - 23 22 8 - 23 23 9 - 23 24 6 - 24 1 24 - 24 2 21 - 24 3 20 - 24 4 23 - 24 5 22 - 24 6 17 - 24 7 16 - 24 8 19 - 24 9 18 - 24 10 13 - 24 11 15 - 24 12 14 - 24 13 10 - 24 14 12 - 24 15 11 - 24 16 7 - 24 17 6 - 24 18 9 - 24 19 8 - 24 20 3 - 24 21 2 - 24 22 5 - 24 23 4 - 24 24 1 diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMSITE.OUT deleted file mode 100644 index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/SYMSITE.OUT +++ /dev/null @@ -1,250 +0,0 @@ - -(rotation matrices are in lattice coordinates) - - -Species : 1 (Be), atom : 1 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - -Species : 1 (Be), atom : 2 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMT2.OUT deleted file mode 100644 index bb05abe7b443f916ab98ee79d68377b7b92504ed..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/SYMT2.OUT +++ /dev/null @@ -1,57 +0,0 @@ - -(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations - with respect to Cartesian coordinates) - - Upper limit for number of independent components : 2 - - ( e_22 0 0 ) - ( 0 e_22 0 ) - ( 0 0 e_33 ) - -(symmetrization matrices are in Cartesian coordinates) - -(1, 1)-component - 0.50000000 -0.00000000 0.00000000 - -0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 2)-component ; zero contribution - -0.00000000 0.00000000 0.00000000 - 0.00000000 -0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 1)-component ; zero contribution - -0.00000000 0.00000000 0.00000000 - 0.00000000 -0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 2)-component - 0.50000000 -0.00000000 0.00000000 - -0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 -0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 1)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 2)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 -0.00000000 0.00000000 - -(3, 3)-component - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 1.00000000 - diff --git a/test/examples/Be_opt/1-VOL/vol_05/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_05/TOTENERGY.OUT deleted file mode 100644 index d4545ee66062899b8b8a2c5f52f3eceb71358b47..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/TOTENERGY.OUT +++ /dev/null @@ -1,12 +0,0 @@ - -29.2929372119 - -29.3108073311 - -29.3252053959 - -29.3591134166 - -29.3606012778 - -29.3602253498 - -29.3602613244 - -29.3602585364 - -29.3602587071 - -29.3602586883 - -29.3602586875 - diff --git a/test/examples/Be_opt/1-VOL/vol_05/atoms.xml b/test/examples/Be_opt/1-VOL/vol_05/atoms.xml deleted file mode 100644 index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/atoms.xml +++ /dev/null @@ -1,11 +0,0 @@ - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_05/geometry.xml b/test/examples/Be_opt/1-VOL/vol_05/geometry.xml deleted file mode 100644 index 4c9c28d21e02d476d92533f4fbf39d889e2b9ff6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/geometry.xml +++ /dev/null @@ -1,15 +0,0 @@ - - - Be: Lattice optimization - - - 4.429000000 0.000000000 0.000000000 - -2.214500000 3.835626497 0.000000000 - 0.000000000 0.000000000 6.643500000 - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_05/info.xml b/test/examples/Be_opt/1-VOL/vol_05/info.xml deleted file mode 100644 index aa43a72ea6115bfd0b972832b6e0251919801efa..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/info.xml +++ /dev/null @@ -1,124 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 4.429000000 0.000000000 0.000000000 - -2.214500000 3.835626497 0.000000000 - 0.000000000 0.000000000 6.643500000 - 1.418646491 0.8190559369 -0.000000000 - 0.000000000 1.638111874 0.000000000 - 0.000000000 -0.000000000 0.9457643271 - - - - - - - - - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_05/input.xml b/test/examples/Be_opt/1-VOL/vol_05/input.xml deleted file mode 100644 index c71389c8c63f660ac0c4530aac66a54c8305db40..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/input.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0300000000000000 0.0000000000000000 0.0000000000000000 - -0.5150000000000000 0.8920061619999999 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.5449999999999999 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/1-VOL/vol_05/output.screen b/test/examples/Be_opt/1-VOL/vol_05/output.screen deleted file mode 100644 index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000 diff --git a/test/examples/Be_opt/1-VOL/vol_05/vol_05.xml b/test/examples/Be_opt/1-VOL/vol_05/vol_05.xml deleted file mode 100644 index c71389c8c63f660ac0c4530aac66a54c8305db40..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/1-VOL/vol_05/vol_05.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0300000000000000 0.0000000000000000 0.0000000000000000 - -0.5150000000000000 0.8920061619999999 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.5449999999999999 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/2-COA.xml b/test/examples/Be_opt/2-COA.xml deleted file mode 100644 index 6783e52e8730d0f20d7a0a6504d3289287119147..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0056186603143018 0.0000000000000000 0.0000000000000000 - -0.5028093301571509 0.8708913025461572 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.5307421523271643 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/2-COA/INFO_COA b/test/examples/Be_opt/2-COA/INFO_COA deleted file mode 100644 index ca7e4ac0e8dcbb25be3fa21e9cb4573f98ab306f..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/INFO_COA +++ /dev/null @@ -1,4 +0,0 @@ -Space-group number = 194 -Structure type = Hexagonal I -Maximum physical strain = 0.03 -Number of distorted structures = 5 diff --git a/test/examples/Be_opt/2-COA/coa-Parameters b/test/examples/Be_opt/2-COA/coa-Parameters deleted file mode 100644 index 9e8c720d0c3bbceb52e5430d68a8453bcd584637..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa-Parameters +++ /dev/null @@ -1,31 +0,0 @@ -COA, Deformation Matrix = -[(1+eps)^-.5 0 0 ] -[ 0 (1+eps)^-.5 0 ] -[ 0 0 (1+eps)^+1. ] - -coa_01, Physical strain = -0.03 -V1 --=> 1.0260612255010069 0.0000000000000000 0.0000000000000000 -V2 --=> -0.5130306127505034 0.8885950832389997 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.4703547759078772 - -coa_02, Physical strain = -0.015 -V1 --=> 1.0182186043358088 0.0000000000000000 0.0000000000000000 -V2 --=> -0.5091093021679044 0.8818031741073605 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.4930922208961432 - -coa_03, Physical strain = 1e-05 -V1 --=> 1.0105480578619488 0.0000000000000000 0.0000000000000000 -V2 --=> -0.5052740289309744 0.8751602860291173 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.5158448241810685 - -coa_04, Physical strain = 0.015 -V1 --=> 1.0030581756637258 0.0000000000000000 0.0000000000000000 -V2 --=> -0.5015290878318629 0.8686738578024483 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.5385671108726755 - -coa_05, Physical strain = 0.03 -V1 --=> 0.9957275670039379 0.0000000000000000 0.0000000000000000 -V2 --=> -0.4978637835019690 0.8623253645056121 0.0000000000000000 -V3 --=> 0.0000000000000000 0.0000000000000000 1.5613045558609417 - - Distorted parameters: END diff --git a/test/examples/Be_opt/2-COA/coa-optimized.xml b/test/examples/Be_opt/2-COA/coa-optimized.xml deleted file mode 100644 index 6783e52e8730d0f20d7a0a6504d3289287119147..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa-optimized.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0056186603143018 0.0000000000000000 0.0000000000000000 - -0.5028093301571509 0.8708913025461572 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.5307421523271643 - - - - - - - - - - - - - - - diff --git a/test/examples/Be_opt/2-COA/coa-xml/coa_01.xml b/test/examples/Be_opt/2-COA/coa-xml/coa_01.xml deleted file mode 100644 index d646aecba75a6ec08306be250e54f3293c5b56cb..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa-xml/coa_01.xml +++ /dev/null @@ -1,26 +0,0 @@ - - - - Be: Lattice optimization - - - - - 1.0260612255010069 0.0000000000000000 0.0000000000000000 - -0.5130306127505034 0.8885950832389997 0.0000000000000000 - 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a/test/examples/Be_opt/2-COA/coa_01/EVECSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_01/INFO.OUT b/test/examples/Be_opt/2-COA/coa_01/INFO.OUT deleted file mode 100644 index c8b5f0655fedc6d5d1db8bd3e3e5cca4fb7c70f2..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/INFO.OUT +++ /dev/null @@ -1,526 +0,0 @@ -================================================================================ -| EXCITING CARBON started = -| version hash id: = -| = -| Date (DD-MM-YYYY) : 03-05-2018 = -| Time (hh:mm:ss) : 10:49:34 = -| = -| All units are atomic (Hartree, Bohr, etc.) = -================================================================================ - -******************************************************************************** -| Structural optimisation starting from atomic densities * -******************************************************************************** - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Starting initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - Lattice vectors (cartesian) : - 4.4120632697 0.0000000000 0.0000000000 - -2.2060316348 3.8209588579 0.0000000000 - 0.0000000000 0.0000000000 6.3225255364 - - Reciprocal lattice vectors (cartesian) : - 1.4240922950 0.8222000734 -0.0000000000 - 0.0000000000 1.6444001469 0.0000000000 - 0.0000000000 -0.0000000000 0.9937777667 - - Unit cell volume : 106.5871095870 - Brillouin zone volume : 2.3272064925 - - Species : 1 (Be) - parameters loaded from : Be.xml - name : beryllium - nuclear charge : -4.00000000 - electronic charge : 4.00000000 - atomic mass : 16428.20279000 - muffin-tin radius : 1.95000000 - # of radial points in muffin-tin : 250 - - atomic positions (lattice) : - 1 : 0.00000000 0.00000000 0.00000000 - 2 : 0.66666666 0.33333334 0.50000000 - - Total number of atoms per unit cell : 2 - - Spin treatment : spin-unpolarised - - Number of Bravais lattice symmetries : 24 - Number of crystal symmetries : 24 - - k-point grid : 6 6 4 - Total number of k-points : 21 - k-point set is reduced with crystal symmetries - - R^MT_min * |G+k|_max (rgkmax) : 7.00000000 - Species with R^MT_min : 1 (Be) - Maximum |G+k| for APW functions : 3.58974359 - Maximum |G| for potential and density : 12.00000000 - - G-vector grid sizes : 18 18 25 - Total number of G-vectors : 3127 - - Maximum angular momentum used for - APW functions : 8 - computing H and O matrix elements : 8 - potential and density : 8 - inner part of muffin-tin : 2 - - Total nuclear charge : -8.00000000 - Total electronic charge : 8.00000000 - Total core charge : 4.00000000 - Total valence charge : 4.00000000 - - Number of empty states : 5 - Total number of valence states : 8 - - Maximum Hamiltonian size : 99 - Maximum number of plane-waves : 97 - Total number of local-orbitals : 2 - - Exchange-correlation type : 22 - PBEsol, Phys. Rev. Lett. 100, 136406 (2008) - Generalised gradient approximation (GGA) - - Smearing scheme : Gaussian - Smearing width : 0.00100000 - - Using multisecant Broyden potential mixing - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Ending initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -******************************************************************************** -| Groundstate module started * -******************************************************************************** - Output level for this task is set to normal - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop started + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Density and potential initialised from atomic data - - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 1 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.29784537 - _______________________________________________________________ - Fermi energy : 0.24422591 - Kinetic energy : 29.18018694 - Coulomb energy : -52.83526410 - Exchange energy : -5.34048072 - Correlation energy : -0.30228749 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00116527 - valence : 4.00000000 - interstitial : 1.64858201 - charge in muffin-tin spheres : - atom 1 Be : 3.17570900 - atom 2 Be : 3.17570900 - total charge in muffin-tins : 6.35141799 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03324092 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 1.68 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 2 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.31400145 - _______________________________________________________________ - Fermi energy : 0.24391669 - Kinetic energy : 29.17505753 - Coulomb energy : -52.84543354 - Exchange energy : -5.34131567 - Correlation energy : -0.30230977 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00116081 - valence : 4.00000000 - interstitial : 1.64939940 - charge in muffin-tin spheres : - atom 1 Be : 3.17530030 - atom 2 Be : 3.17530030 - total charge in muffin-tins : 6.35060060 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03241170 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 2.91 - - RMS change in effective potential (target) : 3.87765 ( 0.100000E-05) - Absolute change in total energy (target) : 0.161561E-01 ( 0.100000E-05) - Charge distance (target) : 0.870670E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 3 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.32707155 - _______________________________________________________________ - Fermi energy : 0.24365055 - Kinetic energy : 29.17072195 - Coulomb energy : -52.85348985 - Exchange energy : -5.34197633 - Correlation energy : -0.30232732 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115726 - valence : 4.00000000 - interstitial : 1.65007538 - charge in muffin-tin spheres : - atom 1 Be : 3.17496231 - atom 2 Be : 3.17496231 - total charge in muffin-tins : 6.34992462 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03173937 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 4.12 - - RMS change in effective potential (target) : 2.80240 ( 0.100000E-05) - Absolute change in total energy (target) : 0.130701E-01 ( 0.100000E-05) - Charge distance (target) : 0.704627E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 4 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35853505 - _______________________________________________________________ - Fermi energy : 0.24281636 - Kinetic energy : 29.15812456 - Coulomb energy : -52.87090849 - Exchange energy : -5.34338486 - Correlation energy : -0.30236626 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114920 - valence : 4.00000000 - interstitial : 1.65184628 - charge in muffin-tin spheres : - atom 1 Be : 3.17407686 - atom 2 Be : 3.17407686 - total charge in muffin-tins : 6.34815372 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03011320 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 5.35 - - RMS change in effective potential (target) : 0.122894E-01 ( 0.100000E-05) - Absolute change in total energy (target) : 0.314635E-01 ( 0.100000E-05) - Charge distance (target) : 0.168251E-02 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 5 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35970214 - _______________________________________________________________ - Fermi energy : 0.24282993 - Kinetic energy : 29.15814635 - Coulomb energy : -52.87199744 - Exchange energy : -5.34348418 - Correlation energy : -0.30236686 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114880 - valence : 4.00000000 - interstitial : 1.65184071 - charge in muffin-tin spheres : - atom 1 Be : 3.17407965 - atom 2 Be : 3.17407965 - total charge in muffin-tins : 6.34815929 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03009054 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 6.58 - - RMS change in effective potential (target) : 0.315927E-02 ( 0.100000E-05) - Absolute change in total energy (target) : 0.116709E-02 ( 0.100000E-05) - Charge distance (target) : 0.345427E-04 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 6 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35939520 - _______________________________________________________________ - Fermi energy : 0.24282974 - Kinetic energy : 29.15817800 - Coulomb energy : -52.87174560 - Exchange energy : -5.34346075 - Correlation energy : -0.30236685 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114890 - valence : 4.00000000 - interstitial : 1.65184550 - charge in muffin-tin spheres : - atom 1 Be : 3.17407725 - atom 2 Be : 3.17407725 - total charge in muffin-tins : 6.34815450 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03009251 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 7.80 - - RMS change in effective potential (target) : 0.269601E-03 ( 0.100000E-05) - Absolute change in total energy (target) : 0.306937E-03 ( 0.100000E-05) - Charge distance (target) : 0.509209E-05 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 7 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35942861 - _______________________________________________________________ - Fermi energy : 0.24282935 - Kinetic energy : 29.15816993 - Coulomb energy : -52.87176871 - Exchange energy : -5.34346299 - Correlation energy : -0.30236683 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114889 - valence : 4.00000000 - interstitial : 1.65184433 - charge in muffin-tin spheres : - atom 1 Be : 3.17407783 - atom 2 Be : 3.17407783 - total charge in muffin-tins : 6.34815567 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03009294 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 9.03 - - RMS change in effective potential (target) : 0.181009E-04 ( 0.100000E-05) - Absolute change in total energy (target) : 0.334043E-04 ( 0.100000E-05) - Charge distance (target) : 0.597209E-06 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 8 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35942580 - _______________________________________________________________ - Fermi energy : 0.24282940 - Kinetic energy : 29.15817087 - Coulomb energy : -52.87176701 - Exchange energy : -5.34346282 - Correlation energy : -0.30236684 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114889 - valence : 4.00000000 - interstitial : 1.65184449 - charge in muffin-tin spheres : - atom 1 Be : 3.17407776 - atom 2 Be : 3.17407776 - total charge in muffin-tins : 6.34815551 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03009286 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 10.27 - - RMS change in effective potential (target) : 0.990619E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.280814E-05 ( 0.100000E-05) - Charge distance (target) : 0.909493E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 9 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35942605 - _______________________________________________________________ - Fermi energy : 0.24282939 - Kinetic energy : 29.15817075 - Coulomb energy : -52.87176714 - Exchange energy : -5.34346283 - Correlation energy : -0.30236683 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114889 - valence : 4.00000000 - interstitial : 1.65184447 - charge in muffin-tin spheres : - atom 1 Be : 3.17407777 - atom 2 Be : 3.17407777 - total charge in muffin-tins : 6.34815553 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03009287 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 11.50 - - RMS change in effective potential (target) : 0.887537E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.252420E-06 ( 0.100000E-05) - Charge distance (target) : 0.129645E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 10 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35942602 - _______________________________________________________________ - Fermi energy : 0.24282939 - Kinetic energy : 29.15817077 - Coulomb energy : -52.87176712 - Exchange energy : -5.34346283 - Correlation energy : -0.30236683 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114889 - valence : 4.00000000 - interstitial : 1.65184447 - charge in muffin-tin spheres : - atom 1 Be : 3.17407777 - atom 2 Be : 3.17407777 - total charge in muffin-tins : 6.34815553 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03009287 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - - Wall time (seconds) : 12.81 - - RMS change in effective potential (target) : 0.872579E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.283964E-07 ( 0.100000E-05) - Charge distance (target) : 0.162949E-08 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Convergency criteria checked for the last 2 iterations + -| Convergence targets achieved. Performing final SCF iteration + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35942602 - _______________________________________________________________ - Fermi energy : 0.24282939 - Kinetic energy : 29.15817077 - Coulomb energy : -52.87176712 - Exchange energy : -5.34346283 - Correlation energy : -0.30236683 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114889 - valence : 4.00000000 - interstitial : 1.65184447 - charge in muffin-tin spheres : - atom 1 Be : 3.17407777 - atom 2 Be : 3.17407777 - total charge in muffin-tins : 6.34815553 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03009287 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 21 0.3333 0.3333 0.5000 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop stopped + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - STATE.OUT is written - --------------------------------------------------------------------------------- -| Writing atomic positions and forces - --------------------------------------------------------------------------------- - - Atomic positions (lattice) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.66666666 0.33333334 0.50000000 - - Total atomic forces including IBS (cartesian) : - atom 1 Be : 0.00000000 -0.00000000 0.00000000 - atom 2 Be : -0.00000000 0.00000000 0.00000000 - - Atomic force components including IBS (cartesian) : - atom 1 Be : -0.00000000 0.00000000 0.00000000 HF force - : 0.00000000 -0.00000000 0.00000000 core correction - : 0.00000000 -0.00000000 0.00000000 IBS correction - atom 2 Be : 0.00000000 -0.00000000 0.00000000 HF force - : -0.00000000 0.00000000 0.00000000 core correction - : 0.00000000 0.00000000 0.00000000 IBS correction - -******************************************************************************** -| Groundstate module stopped * -******************************************************************************** - -******************************************************************************** -| Structure-optimization module started * -******************************************************************************** - Output level for this task is set to normal - - Maximum displacement tau_BFGS is : 0.3000 - Maximum displacement tau_newton is : 0.2000 - Maximum force target reached already at the initial configuration - -******************************************************************************** -| Structure-optimization module stopped * -******************************************************************************** - - Total time spent (seconds) : 12.86 - -================================================================================ -| EXCITING CARBON stopped = -================================================================================ diff --git a/test/examples/Be_opt/2-COA/coa_01/KPOINTS.OUT b/test/examples/Be_opt/2-COA/coa_01/KPOINTS.OUT deleted file mode 100644 index 14087e75167c737fd22543cc565ca2dbcf94076e..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/KPOINTS.OUT +++ /dev/null @@ -1,22 +0,0 @@ - 21 : nkpt; k-point, vkl, wkpt, nmat below - 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99 - 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 93 - 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 86 - 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 84 - 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 87 - 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 83 - 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 92 - 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 87 - 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 89 - 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 85 - 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80 - 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 87 - 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 84 - 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83 - 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82 - 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 86 - 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82 - 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82 - 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82 - 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 82 - 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 86 diff --git a/test/examples/Be_opt/2-COA/coa_01/LATTICE.OUT b/test/examples/Be_opt/2-COA/coa_01/LATTICE.OUT deleted file mode 100644 index 1df6c4449ddcc37d2c2a5db8c318c5fe9aa58d95..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/LATTICE.OUT +++ /dev/null @@ -1,41 +0,0 @@ - -+----------------------------+ -| Real-space lattice vectors | -+----------------------------+ - -vector a1 : 4.412063270 0.000000000 0.000000000 -vector a2 : -2.206031635 3.820958858 0.000000000 -vector a3 : 0.000000000 0.000000000 6.322525536 - -Stored column-wise as a matrix : - 4.412063270 -2.206031635 0.000000000 - 0.000000000 3.820958858 0.000000000 - 0.000000000 0.000000000 6.322525536 - -Inverse of matrix : - 0.2266513282 0.1308572059 -0.000000000 - 0.000000000 0.2617144118 0.000000000 - 0.000000000 -0.000000000 0.1581646439 - -Unit cell volume : 106.5871096 - - -+----------------------------------+ -| Reciprocal-space lattice vectors | -+----------------------------------+ - -vector b1 : 1.424092295 0.8222000734 -0.000000000 -vector b2 : 0.000000000 1.644400147 0.000000000 -vector b3 : 0.000000000 -0.000000000 0.9937777667 - -Stored column-wise as a matrix : - 1.424092295 0.000000000 0.000000000 - 0.8222000734 1.644400147 -0.000000000 - -0.000000000 0.000000000 0.9937777667 - -Inverse of matrix : - 0.7022016786 0.000000000 -0.000000000 - -0.3511008393 0.6081244896 0.000000000 - 0.000000000 -0.000000000 1.006261192 - -Brillouin zone volume : 2.327206492 diff --git a/test/examples/Be_opt/2-COA/coa_01/LINENGY.OUT b/test/examples/Be_opt/2-COA/coa_01/LINENGY.OUT deleted file mode 100644 index fb97c002cfd34b1f2d3649940aad58f68035a014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/LINENGY.OUT +++ /dev/null @@ -1,46 +0,0 @@ - -Species : 1 (Be), atom : 1 - APW functions : - l = 0, order = 1 : 0.2300000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2300000000 - l.o. = 1, l = 0, order = 2 : 0.2300000000 - -Species : 1 (Be), atom : 2 - APW functions : - l = 0, order = 1 : 0.2300000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2300000000 - l.o. = 1, l = 0, order = 2 : 0.2300000000 diff --git a/test/examples/Be_opt/2-COA/coa_01/OCCSV.OUT b/test/examples/Be_opt/2-COA/coa_01/OCCSV.OUT deleted file mode 100644 index e07bf9f43e0f4460a81c20fefce85d2377be9e04..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/2-COA/coa_01/OCCSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_01/RMSDVEFF.OUT b/test/examples/Be_opt/2-COA/coa_01/RMSDVEFF.OUT deleted file mode 100644 index b9a653b218bc14868ac5254ae74724928b548557..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/RMSDVEFF.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 3.877647226 - 2.802400657 - 0.1228938475E-01 - 0.3159268241E-02 - 0.2696005011E-03 - 0.1810087192E-04 - 0.9906191117E-06 - 0.8875366116E-07 - 0.8725788934E-07 - diff --git a/test/examples/Be_opt/2-COA/coa_01/STATE.OUT b/test/examples/Be_opt/2-COA/coa_01/STATE.OUT deleted file mode 100644 index 0f11efe9461082313e60b9220b3c6ce7a2f95a09..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/2-COA/coa_01/STATE.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMCRYS.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMCRYS.OUT deleted file mode 100644 index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/SYMCRYS.OUT +++ /dev/null @@ -1,292 +0,0 @@ - -(translation vectors and rotation matrices are in lattice coordinates) - - 24 : nsymcrys - -Crystal symmetry : 1 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 2 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 3 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 4 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 5 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 6 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 7 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 8 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 9 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 10 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 11 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 12 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 13 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 14 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 15 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 16 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 17 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 18 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 19 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 20 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 21 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 22 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 23 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 24 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMGENR.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMGENR.OUT deleted file mode 100644 index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/SYMGENR.OUT +++ /dev/null @@ -1,64 +0,0 @@ - -Number of elements in symmetry group : 24 -Number of generators for symmetry group : 15 - -generating element: 23 , number of elemnts in orbit: 6 - (orbit of generator below) - 23 9 15 3 17 1 - -generating element: 22 , number of elemnts in orbit: 6 - (orbit of generator below) - 22 9 14 3 16 1 - -generating element: 2 , number of elemnts in orbit: 6 - (orbit of generator below) - 2 9 10 3 8 1 - -generating element: 7 , number of elemnts in orbit: 2 - (orbit of generator below) - 7 1 - -generating element: 20 , number of elemnts in orbit: 2 - (orbit of generator below) - 20 1 - -generating element: 5 , number of elemnts in orbit: 2 - (orbit of generator below) - 5 1 - -generating element: 12 , number of elemnts in orbit: 2 - (orbit of generator below) - 12 1 - -generating element: 6 , number of elemnts in orbit: 2 - (orbit of generator below) - 6 1 - -generating element: 24 , number of elemnts in orbit: 2 - (orbit of generator below) - 24 1 - -generating element: 18 , number of elemnts in orbit: 2 - (orbit of generator below) - 18 1 - -generating element: 21 , number of elemnts in orbit: 2 - (orbit of generator below) - 21 1 - -generating element: 13 , number of elemnts in orbit: 2 - (orbit of generator below) - 13 1 - -generating element: 4 , number of elemnts in orbit: 2 - (orbit of generator below) - 4 1 - -generating element: 11 , number of elemnts in orbit: 2 - (orbit of generator below) - 11 1 - -generating element: 19 , number of elemnts in orbit: 2 - (orbit of generator below) - 19 1 - diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMINV.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMINV.OUT deleted file mode 100644 index 7c3704abc9ac831f2663bbc7a77cd443018e04db..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/SYMINV.OUT +++ /dev/null @@ -1,553 +0,0 @@ - 24 : nsymcrys - -Crystal symmetry, Bravais symmetry : 1 1 - inverse operations : 1 1 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 2 5 - inverse operations : 8 11 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 3 6 - inverse operations : 9 12 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 4 7 - inverse operations : 4 7 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 5 8 - inverse operations : 5 8 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 6 9 - inverse operations : 6 9 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 7 10 - inverse operations : 7 10 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 8 11 - inverse operations : 2 5 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 9 12 - inverse operations : 3 6 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 10 21 - inverse operations : 10 21 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 11 23 - inverse operations : 11 23 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 12 24 - inverse operations : 12 24 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 13 2 - inverse operations : 13 2 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 14 3 - inverse operations : 14 3 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 15 4 - inverse operations : 15 4 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 16 13 - inverse operations : 22 19 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 17 14 - inverse operations : 23 20 - spatial rotation and inverse (lattice coordinates): - 0 1 0 1 -1 0 - -1 1 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 18 15 - inverse operations : 18 15 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 19 16 - inverse operations : 19 16 - spatial rotation and inverse (lattice coordinates): - 0 1 0 0 1 0 - 1 0 0 1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 20 17 - inverse operations : 20 17 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 21 18 - inverse operations : 21 18 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 1 -1 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 22 19 - inverse operations : 16 13 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 23 20 - inverse operations : 17 14 - spatial rotation and inverse (lattice coordinates): - 1 -1 0 0 1 0 - 1 0 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 24 22 - inverse operations : 24 22 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMLAT.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMLAT.OUT deleted file mode 100644 index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/SYMLAT.OUT +++ /dev/null @@ -1,121 +0,0 @@ - 24 : nsymlat - - 1 - 1 0 0 - 0 1 0 - 0 0 1 - - 2 - -1 0 0 - -1 1 0 - 0 0 1 - - 3 - -1 0 0 - 0 -1 0 - 0 0 -1 - - 4 - -1 0 0 - 0 -1 0 - 0 0 1 - - 5 - -1 1 0 - -1 0 0 - 0 0 -1 - - 6 - -1 1 0 - -1 0 0 - 0 0 1 - - 7 - -1 1 0 - 0 1 0 - 0 0 -1 - - 8 - -1 1 0 - 0 1 0 - 0 0 1 - - 9 - 0 -1 0 - -1 0 0 - 0 0 -1 - - 10 - 0 -1 0 - -1 0 0 - 0 0 1 - - 11 - 0 -1 0 - 1 -1 0 - 0 0 -1 - - 12 - 0 -1 0 - 1 -1 0 - 0 0 1 - - 13 - 0 1 0 - -1 1 0 - 0 0 -1 - - 14 - 0 1 0 - -1 1 0 - 0 0 1 - - 15 - 0 1 0 - 1 0 0 - 0 0 -1 - - 16 - 0 1 0 - 1 0 0 - 0 0 1 - - 17 - 1 -1 0 - 0 -1 0 - 0 0 -1 - - 18 - 1 -1 0 - 0 -1 0 - 0 0 1 - - 19 - 1 -1 0 - 1 0 0 - 0 0 -1 - - 20 - 1 -1 0 - 1 0 0 - 0 0 1 - - 21 - 1 0 0 - 0 1 0 - 0 0 -1 - - 22 - -1 0 0 - -1 1 0 - 0 0 -1 - - 23 - 1 0 0 - 1 -1 0 - 0 0 -1 - - 24 - 1 0 0 - 1 -1 0 - 0 0 1 diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMMULT.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMMULT.OUT deleted file mode 100644 index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/SYMMULT.OUT +++ /dev/null @@ -1,579 +0,0 @@ - -The symmetry group contains spatial inversion symmetry - (first and second group element and product below) - 1 1 1 - 1 2 2 - 1 3 3 - 1 4 4 - 1 5 5 - 1 6 6 - 1 7 7 - 1 8 8 - 1 9 9 - 1 10 10 - 1 11 11 - 1 12 12 - 1 13 13 - 1 14 14 - 1 15 15 - 1 16 16 - 1 17 17 - 1 18 18 - 1 19 19 - 1 20 20 - 1 21 21 - 1 22 22 - 1 23 23 - 1 24 24 - 2 1 2 - 2 2 9 - 2 3 8 - 2 4 12 - 2 5 11 - 2 6 5 - 2 7 4 - 2 8 1 - 2 9 10 - 2 10 3 - 2 11 7 - 2 12 6 - 2 13 18 - 2 14 23 - 2 15 22 - 2 16 15 - 2 17 14 - 2 18 21 - 2 19 20 - 2 20 13 - 2 21 24 - 2 22 17 - 2 23 16 - 2 24 19 - 3 1 3 - 3 2 8 - 3 3 9 - 3 4 11 - 3 5 12 - 3 6 4 - 3 7 5 - 3 8 10 - 3 9 1 - 3 10 2 - 3 11 6 - 3 12 7 - 3 13 19 - 3 14 22 - 3 15 23 - 3 16 14 - 3 17 15 - 3 18 20 - 3 19 21 - 3 20 24 - 3 21 13 - 3 22 16 - 3 23 17 - 3 24 18 - 4 1 4 - 4 2 7 - 4 3 6 - 4 4 1 - 4 5 10 - 4 6 3 - 4 7 2 - 4 8 12 - 4 9 11 - 4 10 5 - 4 11 9 - 4 12 8 - 4 13 16 - 4 14 21 - 4 15 20 - 4 16 13 - 4 17 24 - 4 18 23 - 4 19 22 - 4 20 15 - 4 21 14 - 4 22 19 - 4 23 18 - 4 24 17 - 5 1 5 - 5 2 6 - 5 3 7 - 5 4 10 - 5 5 1 - 5 6 2 - 5 7 3 - 5 8 11 - 5 9 12 - 5 10 4 - 5 11 8 - 5 12 9 - 5 13 17 - 5 14 20 - 5 15 21 - 5 16 24 - 5 17 13 - 5 18 22 - 5 19 23 - 5 20 14 - 5 21 15 - 5 22 18 - 5 23 19 - 5 24 16 - 6 1 6 - 6 2 12 - 6 3 11 - 6 4 9 - 6 5 8 - 6 6 1 - 6 7 10 - 6 8 5 - 6 9 4 - 6 10 7 - 6 11 3 - 6 12 2 - 6 13 22 - 6 14 19 - 6 15 18 - 6 16 21 - 6 17 20 - 6 18 15 - 6 19 14 - 6 20 17 - 6 21 16 - 6 22 13 - 6 23 24 - 6 24 23 - 7 1 7 - 7 2 11 - 7 3 12 - 7 4 8 - 7 5 9 - 7 6 10 - 7 7 1 - 7 8 4 - 7 9 5 - 7 10 6 - 7 11 2 - 7 12 3 - 7 13 23 - 7 14 18 - 7 15 19 - 7 16 20 - 7 17 21 - 7 18 14 - 7 19 15 - 7 20 16 - 7 21 17 - 7 22 24 - 7 23 13 - 7 24 22 - 8 1 8 - 8 2 1 - 8 3 10 - 8 4 7 - 8 5 6 - 8 6 12 - 8 7 11 - 8 8 3 - 8 9 2 - 8 10 9 - 8 11 5 - 8 12 4 - 8 13 20 - 8 14 17 - 8 15 16 - 8 16 23 - 8 17 22 - 8 18 13 - 8 19 24 - 8 20 19 - 8 21 18 - 8 22 15 - 8 23 14 - 8 24 21 - 9 1 9 - 9 2 10 - 9 3 1 - 9 4 6 - 9 5 7 - 9 6 11 - 9 7 12 - 9 8 2 - 9 9 3 - 9 10 8 - 9 11 4 - 9 12 5 - 9 13 21 - 9 14 16 - 9 15 17 - 9 16 22 - 9 17 23 - 9 18 24 - 9 19 13 - 9 20 18 - 9 21 19 - 9 22 14 - 9 23 15 - 9 24 20 - 10 1 10 - 10 2 3 - 10 3 2 - 10 4 5 - 10 5 4 - 10 6 7 - 10 7 6 - 10 8 9 - 10 9 8 - 10 10 1 - 10 11 12 - 10 12 11 - 10 13 24 - 10 14 15 - 10 15 14 - 10 16 17 - 10 17 16 - 10 18 19 - 10 19 18 - 10 20 21 - 10 21 20 - 10 22 23 - 10 23 22 - 10 24 13 - 11 1 11 - 11 2 5 - 11 3 4 - 11 4 3 - 11 5 2 - 11 6 9 - 11 7 8 - 11 8 7 - 11 9 6 - 11 10 12 - 11 11 1 - 11 12 10 - 11 13 14 - 11 14 13 - 11 15 24 - 11 16 19 - 11 17 18 - 11 18 17 - 11 19 16 - 11 20 23 - 11 21 22 - 11 22 21 - 11 23 20 - 11 24 15 - 12 1 12 - 12 2 4 - 12 3 5 - 12 4 2 - 12 5 3 - 12 6 8 - 12 7 9 - 12 8 6 - 12 9 7 - 12 10 11 - 12 11 10 - 12 12 1 - 12 13 15 - 12 14 24 - 12 15 13 - 12 16 18 - 12 17 19 - 12 18 16 - 12 19 17 - 12 20 22 - 12 21 23 - 12 22 20 - 12 23 21 - 12 24 14 - 13 1 13 - 13 2 20 - 13 3 21 - 13 4 22 - 13 5 23 - 13 6 16 - 13 7 17 - 13 8 18 - 13 9 19 - 13 10 24 - 13 11 14 - 13 12 15 - 13 13 1 - 13 14 11 - 13 15 12 - 13 16 6 - 13 17 7 - 13 18 8 - 13 19 9 - 13 20 2 - 13 21 3 - 13 22 4 - 13 23 5 - 13 24 10 - 14 1 14 - 14 2 23 - 14 3 22 - 14 4 21 - 14 5 20 - 14 6 19 - 14 7 18 - 14 8 17 - 14 9 16 - 14 10 15 - 14 11 13 - 14 12 24 - 14 13 11 - 14 14 1 - 14 15 10 - 14 16 9 - 14 17 8 - 14 18 7 - 14 19 6 - 14 20 5 - 14 21 4 - 14 22 3 - 14 23 2 - 14 24 12 - 15 1 15 - 15 2 22 - 15 3 23 - 15 4 20 - 15 5 21 - 15 6 18 - 15 7 19 - 15 8 16 - 15 9 17 - 15 10 14 - 15 11 24 - 15 12 13 - 15 13 12 - 15 14 10 - 15 15 1 - 15 16 8 - 15 17 9 - 15 18 6 - 15 19 7 - 15 20 4 - 15 21 5 - 15 22 2 - 15 23 3 - 15 24 11 - 16 1 16 - 16 2 15 - 16 3 14 - 16 4 19 - 16 5 18 - 16 6 13 - 16 7 24 - 16 8 23 - 16 9 22 - 16 10 17 - 16 11 21 - 16 12 20 - 16 13 4 - 16 14 9 - 16 15 8 - 16 16 3 - 16 17 2 - 16 18 12 - 16 19 11 - 16 20 7 - 16 21 6 - 16 22 1 - 16 23 10 - 16 24 5 - 17 1 17 - 17 2 14 - 17 3 15 - 17 4 18 - 17 5 19 - 17 6 24 - 17 7 13 - 17 8 22 - 17 9 23 - 17 10 16 - 17 11 20 - 17 12 21 - 17 13 5 - 17 14 8 - 17 15 9 - 17 16 2 - 17 17 3 - 17 18 11 - 17 19 12 - 17 20 6 - 17 21 7 - 17 22 10 - 17 23 1 - 17 24 4 - 18 1 18 - 18 2 13 - 18 3 24 - 18 4 17 - 18 5 16 - 18 6 15 - 18 7 14 - 18 8 21 - 18 9 20 - 18 10 19 - 18 11 23 - 18 12 22 - 18 13 2 - 18 14 7 - 18 15 6 - 18 16 5 - 18 17 4 - 18 18 1 - 18 19 10 - 18 20 9 - 18 21 8 - 18 22 12 - 18 23 11 - 18 24 3 - 19 1 19 - 19 2 24 - 19 3 13 - 19 4 16 - 19 5 17 - 19 6 14 - 19 7 15 - 19 8 20 - 19 9 21 - 19 10 18 - 19 11 22 - 19 12 23 - 19 13 3 - 19 14 6 - 19 15 7 - 19 16 4 - 19 17 5 - 19 18 10 - 19 19 1 - 19 20 8 - 19 21 9 - 19 22 11 - 19 23 12 - 19 24 2 - 20 1 20 - 20 2 19 - 20 3 18 - 20 4 15 - 20 5 14 - 20 6 23 - 20 7 22 - 20 8 13 - 20 9 24 - 20 10 21 - 20 11 17 - 20 12 16 - 20 13 8 - 20 14 5 - 20 15 4 - 20 16 12 - 20 17 11 - 20 18 3 - 20 19 2 - 20 20 1 - 20 21 10 - 20 22 7 - 20 23 6 - 20 24 9 - 21 1 21 - 21 2 18 - 21 3 19 - 21 4 14 - 21 5 15 - 21 6 22 - 21 7 23 - 21 8 24 - 21 9 13 - 21 10 20 - 21 11 16 - 21 12 17 - 21 13 9 - 21 14 4 - 21 15 5 - 21 16 11 - 21 17 12 - 21 18 2 - 21 19 3 - 21 20 10 - 21 21 1 - 21 22 6 - 21 23 7 - 21 24 8 - 22 1 22 - 22 2 17 - 22 3 16 - 22 4 13 - 22 5 24 - 22 6 21 - 22 7 20 - 22 8 15 - 22 9 14 - 22 10 23 - 22 11 19 - 22 12 18 - 22 13 6 - 22 14 3 - 22 15 2 - 22 16 1 - 22 17 10 - 22 18 5 - 22 19 4 - 22 20 12 - 22 21 11 - 22 22 9 - 22 23 8 - 22 24 7 - 23 1 23 - 23 2 16 - 23 3 17 - 23 4 24 - 23 5 13 - 23 6 20 - 23 7 21 - 23 8 14 - 23 9 15 - 23 10 22 - 23 11 18 - 23 12 19 - 23 13 7 - 23 14 2 - 23 15 3 - 23 16 10 - 23 17 1 - 23 18 4 - 23 19 5 - 23 20 11 - 23 21 12 - 23 22 8 - 23 23 9 - 23 24 6 - 24 1 24 - 24 2 21 - 24 3 20 - 24 4 23 - 24 5 22 - 24 6 17 - 24 7 16 - 24 8 19 - 24 9 18 - 24 10 13 - 24 11 15 - 24 12 14 - 24 13 10 - 24 14 12 - 24 15 11 - 24 16 7 - 24 17 6 - 24 18 9 - 24 19 8 - 24 20 3 - 24 21 2 - 24 22 5 - 24 23 4 - 24 24 1 diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMSITE.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMSITE.OUT deleted file mode 100644 index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/SYMSITE.OUT +++ /dev/null @@ -1,250 +0,0 @@ - -(rotation matrices are in lattice coordinates) - - -Species : 1 (Be), atom : 1 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - -Species : 1 (Be), atom : 2 - 12 : nsymsite - - Site symmetry : 1 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 2 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 3 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 4 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 5 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 6 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 7 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 8 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 9 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 10 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 11 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - - Site symmetry : 12 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMT2.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMT2.OUT deleted file mode 100644 index c2e4d7ab290a87671a7dec2345747cba8a325825..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/SYMT2.OUT +++ /dev/null @@ -1,57 +0,0 @@ - -(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations - with respect to Cartesian coordinates) - - Upper limit for number of independent components : 2 - - ( e_22 0 0 ) - ( 0 e_22 0 ) - ( 0 0 e_33 ) - -(symmetrization matrices are in Cartesian coordinates) - -(1, 1)-component - 0.50000000 0.00000000 0.00000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 2)-component ; zero contribution - -0.00000000 -0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(1, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 1)-component ; zero contribution - -0.00000000 0.00000000 0.00000000 - -0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 2)-component - 0.50000000 0.00000000 0.00000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(2, 3)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 -0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 1)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -(3, 2)-component ; zero contribution - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 -0.00000000 0.00000000 - -(3, 3)-component - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 1.00000000 - diff --git a/test/examples/Be_opt/2-COA/coa_01/TOTENERGY.OUT b/test/examples/Be_opt/2-COA/coa_01/TOTENERGY.OUT deleted file mode 100644 index cf569c4c003ab25a35fa49db119e45275dd01aa3..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_01/TOTENERGY.OUT +++ /dev/null @@ -1,12 +0,0 @@ - -29.2978453719 - -29.3140014471 - -29.3270715537 - -29.3585350482 - -29.3597021398 - -29.3593952027 - -29.3594286069 - -29.3594257988 - -29.3594260512 - -29.3594260228 - 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-Species : 1 (Be), atom : 1 - n = 1, l = 0, k = 1 : -3.386292277 - -Species : 1 (Be), atom : 2 - n = 1, l = 0, k = 1 : -3.386292277 diff --git a/test/examples/Be_opt/2-COA/coa_02/EVALFV.OUT b/test/examples/Be_opt/2-COA/coa_02/EVALFV.OUT deleted file mode 100644 index 6a499cb36c1a3d1c6bed8586730ffdc20189d5c8..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/2-COA/coa_02/EVALFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_02/EVALSV.OUT b/test/examples/Be_opt/2-COA/coa_02/EVALSV.OUT deleted file mode 100644 index 2c5574d3c25e8ba131b3f73d762f9f5f95982d3e..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/2-COA/coa_02/EVALSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_02/EVECFV.OUT b/test/examples/Be_opt/2-COA/coa_02/EVECFV.OUT deleted file mode 100644 index 0b9ad7f9e486b538e6c54dc724c423d3a755a1bb..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/2-COA/coa_02/EVECFV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_02/EVECSV.OUT b/test/examples/Be_opt/2-COA/coa_02/EVECSV.OUT deleted file mode 100644 index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/2-COA/coa_02/EVECSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_02/INFO.OUT b/test/examples/Be_opt/2-COA/coa_02/INFO.OUT deleted file mode 100644 index 2c6d35e8ec2634a24f2ed60b0d3f894235c88b01..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_02/INFO.OUT +++ /dev/null @@ -1,526 +0,0 @@ -================================================================================ -| EXCITING CARBON started = -| version hash id: = -| = -| Date (DD-MM-YYYY) : 03-05-2018 = -| Time (hh:mm:ss) : 10:49:47 = -| = -| All units are atomic (Hartree, Bohr, etc.) = -================================================================================ - -******************************************************************************** -| Structural optimisation starting from atomic densities * -******************************************************************************** - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Starting initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - Lattice vectors (cartesian) : - 4.3783399986 0.0000000000 0.0000000000 - -2.1891699993 3.7917536487 0.0000000000 - 0.0000000000 0.0000000000 6.4202965499 - - Reciprocal lattice vectors (cartesian) : - 1.4350610755 0.8285329018 -0.0000000000 - 0.0000000000 1.6570658037 0.0000000000 - 0.0000000000 -0.0000000000 0.9786440951 - - Unit cell volume : 106.5871095870 - Brillouin zone volume : 2.3272064925 - - Species : 1 (Be) - parameters loaded from : Be.xml - name : beryllium - nuclear charge : -4.00000000 - electronic charge : 4.00000000 - atomic mass : 16428.20279000 - muffin-tin radius : 1.95000000 - # of radial points in muffin-tin : 250 - - atomic positions (lattice) : - 1 : 0.00000000 0.00000000 0.00000000 - 2 : 0.66666666 0.33333334 0.50000000 - - Total number of atoms per unit cell : 2 - - Spin treatment : spin-unpolarised - - Number of Bravais lattice symmetries : 24 - Number of crystal symmetries : 24 - - k-point grid : 6 6 4 - Total number of k-points : 21 - k-point set is reduced with crystal symmetries - - R^MT_min * |G+k|_max (rgkmax) : 7.00000000 - Species with R^MT_min : 1 (Be) - Maximum |G+k| for APW functions : 3.58974359 - Maximum |G| for potential and density : 12.00000000 - - G-vector grid sizes : 18 18 25 - Total number of G-vectors : 3139 - - Maximum angular momentum used for - APW functions : 8 - computing H and O matrix elements : 8 - potential and density : 8 - inner part of muffin-tin : 2 - - Total nuclear charge : -8.00000000 - Total electronic charge : 8.00000000 - Total core charge : 4.00000000 - Total valence charge : 4.00000000 - - Number of empty states : 5 - Total number of valence states : 8 - - Maximum Hamiltonian size : 99 - Maximum number of plane-waves : 97 - Total number of local-orbitals : 2 - - Exchange-correlation type : 22 - PBEsol, Phys. Rev. Lett. 100, 136406 (2008) - Generalised gradient approximation (GGA) - - Smearing scheme : Gaussian - Smearing width : 0.00100000 - - Using multisecant Broyden potential mixing - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Ending initialization + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -******************************************************************************** -| Groundstate module started * -******************************************************************************** - Output level for this task is set to normal - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop started + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Density and potential initialised from atomic data - - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 1 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.29528550 - _______________________________________________________________ - Fermi energy : 0.23679590 - Kinetic energy : 29.17692335 - Coulomb energy : -52.83023825 - Exchange energy : -5.33959843 - Correlation energy : -0.30237216 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00116478 - valence : 4.00000000 - interstitial : 1.65518684 - charge in muffin-tin spheres : - atom 1 Be : 3.17240658 - atom 2 Be : 3.17240658 - total charge in muffin-tins : 6.34481316 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03523893 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 1.76 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 2 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.31247541 - _______________________________________________________________ - Fermi energy : 0.23644082 - Kinetic energy : 29.17116564 - Coulomb energy : -52.84076794 - Exchange energy : -5.34048297 - Correlation energy : -0.30239014 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00116015 - valence : 4.00000000 - interstitial : 1.65584873 - charge in muffin-tin spheres : - atom 1 Be : 3.17207564 - atom 2 Be : 3.17207564 - total charge in muffin-tins : 6.34415127 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03525380 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 2.98 - - RMS change in effective potential (target) : 3.87585 ( 0.100000E-05) - Absolute change in total energy (target) : 0.171899E-01 ( 0.100000E-05) - Charge distance (target) : 0.804364E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 3 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.32635391 - _______________________________________________________________ - Fermi energy : 0.23613818 - Kinetic energy : 29.16633391 - Coulomb energy : -52.84910150 - Exchange energy : -5.34118202 - Correlation energy : -0.30240430 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00115647 - valence : 4.00000000 - interstitial : 1.65639884 - charge in muffin-tin spheres : - atom 1 Be : 3.17180058 - atom 2 Be : 3.17180058 - total charge in muffin-tins : 6.34360116 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03526592 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 4.20 - - RMS change in effective potential (target) : 2.80063 ( 0.100000E-05) - Absolute change in total energy (target) : 0.138785E-01 ( 0.100000E-05) - Charge distance (target) : 0.651157E-03 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 4 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.35938625 - _______________________________________________________________ - Fermi energy : 0.23522246 - Kinetic energy : 29.15260921 - Coulomb energy : -52.86690634 - Exchange energy : -5.34265329 - Correlation energy : -0.30243583 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114820 - valence : 4.00000000 - interstitial : 1.65787211 - charge in muffin-tin spheres : - atom 1 Be : 3.17106395 - atom 2 Be : 3.17106395 - total charge in muffin-tins : 6.34212789 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03529610 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 5.49 - - RMS change in effective potential (target) : 0.128729E-01 ( 0.100000E-05) - Absolute change in total energy (target) : 0.330323E-01 ( 0.100000E-05) - Charge distance (target) : 0.155845E-02 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 5 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36074149 - _______________________________________________________________ - Fermi energy : 0.23523212 - Kinetic energy : 29.15255684 - Coulomb energy : -52.86809880 - Exchange energy : -5.34276332 - Correlation energy : -0.30243621 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114775 - valence : 4.00000000 - interstitial : 1.65785612 - charge in muffin-tin spheres : - atom 1 Be : 3.17107194 - atom 2 Be : 3.17107194 - total charge in muffin-tins : 6.34214388 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03529617 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 6.68 - - RMS change in effective potential (target) : 0.342351E-02 ( 0.100000E-05) - Absolute change in total energy (target) : 0.135524E-02 ( 0.100000E-05) - Charge distance (target) : 0.312563E-04 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 6 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36039457 - _______________________________________________________________ - Fermi energy : 0.23523255 - Kinetic energy : 29.15260192 - Coulomb energy : -52.86782280 - Exchange energy : -5.34273746 - Correlation energy : -0.30243624 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114786 - valence : 4.00000000 - interstitial : 1.65786282 - charge in muffin-tin spheres : - atom 1 Be : 3.17106859 - atom 2 Be : 3.17106859 - total charge in muffin-tins : 6.34213718 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03529623 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 7.90 - - RMS change in effective potential (target) : 0.271796E-03 ( 0.100000E-05) - Absolute change in total energy (target) : 0.346914E-03 ( 0.100000E-05) - Charge distance (target) : 0.472012E-05 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 7 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36042864 - _______________________________________________________________ - Fermi energy : 0.23523215 - Kinetic energy : 29.15259354 - Coulomb energy : -52.86784623 - Exchange energy : -5.34273973 - Correlation energy : -0.30243622 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114785 - valence : 4.00000000 - interstitial : 1.65786162 - charge in muffin-tin spheres : - atom 1 Be : 3.17106919 - atom 2 Be : 3.17106919 - total charge in muffin-tins : 6.34213838 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03529621 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 9.13 - - RMS change in effective potential (target) : 0.181501E-04 ( 0.100000E-05) - Absolute change in total energy (target) : 0.340699E-04 ( 0.100000E-05) - Charge distance (target) : 0.641081E-06 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 8 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36042589 - _______________________________________________________________ - Fermi energy : 0.23523220 - Kinetic energy : 29.15259444 - Coulomb energy : -52.86784455 - Exchange energy : -5.34273956 - Correlation energy : -0.30243622 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114785 - valence : 4.00000000 - interstitial : 1.65786177 - charge in muffin-tin spheres : - atom 1 Be : 3.17106912 - atom 2 Be : 3.17106912 - total charge in muffin-tins : 6.34213823 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03529621 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 10.37 - - RMS change in effective potential (target) : 0.800701E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.275275E-05 ( 0.100000E-05) - Charge distance (target) : 0.885110E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 9 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36042610 - _______________________________________________________________ - Fermi energy : 0.23523219 - Kinetic energy : 29.15259434 - Coulomb energy : -52.86784465 - Exchange energy : -5.34273957 - Correlation energy : -0.30243622 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114785 - valence : 4.00000000 - interstitial : 1.65786175 - charge in muffin-tin spheres : - atom 1 Be : 3.17106912 - atom 2 Be : 3.17106912 - total charge in muffin-tins : 6.34213825 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03529621 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 11.59 - - RMS change in effective potential (target) : 0.154447E-06 ( 0.100000E-05) - Absolute change in total energy (target) : 0.210909E-06 ( 0.100000E-05) - Charge distance (target) : 0.114537E-07 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| SCF iteration number : 10 + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36042609 - _______________________________________________________________ - Fermi energy : 0.23523219 - Kinetic energy : 29.15259435 - Coulomb energy : -52.86784464 - Exchange energy : -5.34273957 - Correlation energy : -0.30243622 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114785 - valence : 4.00000000 - interstitial : 1.65786175 - charge in muffin-tin spheres : - atom 1 Be : 3.17106912 - atom 2 Be : 3.17106912 - total charge in muffin-tins : 6.34213825 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03529621 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - - Wall time (seconds) : 12.80 - - RMS change in effective potential (target) : 0.676288E-07 ( 0.100000E-05) - Absolute change in total energy (target) : 0.170469E-07 ( 0.100000E-05) - Charge distance (target) : 0.908197E-09 ( 0.100000E-04) - Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04) - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Convergency criteria checked for the last 2 iterations + -| Convergence targets achieved. Performing final SCF iteration + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Total energy : -29.36042607 - _______________________________________________________________ - Fermi energy : 0.23523219 - Kinetic energy : 29.15259435 - Coulomb energy : -52.86784464 - Exchange energy : -5.34273957 - Correlation energy : -0.30243622 - - DOS at Fermi energy (states/Ha/cell) : 0.00000000 - - Electron charges : - core : 4.00000000 - core leakage : 0.00114785 - valence : 4.00000000 - interstitial : 1.65786175 - charge in muffin-tin spheres : - atom 1 Be : 3.17106912 - atom 2 Be : 3.17106912 - total charge in muffin-tins : 6.34213825 - total charge : 8.00000000 - - Estimated fundamental gap : 0.03529621 - valence-band maximum at 5 0.1667 0.1667 0.0000 - conduction-band minimum at 3 0.3333 0.0000 0.0000 - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -| Self-consistent loop stopped + -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - STATE.OUT is written - --------------------------------------------------------------------------------- -| Writing atomic positions and forces - --------------------------------------------------------------------------------- - - Atomic positions (lattice) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.66666666 0.33333334 0.50000000 - - Total atomic forces including IBS (cartesian) : - atom 1 Be : 0.00000000 0.00000000 0.00000000 - atom 2 Be : 0.00000000 -0.00000000 0.00000000 - - Atomic force components including IBS (cartesian) : - atom 1 Be : -0.00000000 0.00000000 0.00000000 HF force - : 0.00000000 0.00000000 0.00000000 core correction - : -0.00000000 0.00000000 0.00000000 IBS correction - atom 2 Be : 0.00000000 -0.00000000 0.00000000 HF force - : -0.00000000 -0.00000000 0.00000000 core correction - : 0.00000000 -0.00000000 0.00000000 IBS correction - -******************************************************************************** -| Groundstate module stopped * -******************************************************************************** - -******************************************************************************** -| Structure-optimization module started * -******************************************************************************** - Output level for this task is set to normal - - Maximum displacement tau_BFGS is : 0.3000 - Maximum displacement tau_newton is : 0.2000 - Maximum force target reached already at the initial configuration - -******************************************************************************** -| Structure-optimization module stopped * -******************************************************************************** - - Total time spent (seconds) : 12.77 - -================================================================================ -| EXCITING CARBON stopped = -================================================================================ diff --git a/test/examples/Be_opt/2-COA/coa_02/KPOINTS.OUT b/test/examples/Be_opt/2-COA/coa_02/KPOINTS.OUT deleted file mode 100644 index 2fc15093283a3174dd08e3a836d9c1046d261e84..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_02/KPOINTS.OUT +++ /dev/null @@ -1,22 +0,0 @@ - 21 : nkpt; k-point, vkl, wkpt, nmat below - 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99 - 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 88 - 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 86 - 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 80 - 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 87 - 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 82 - 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 92 - 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 93 - 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 88 - 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 85 - 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80 - 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 87 - 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 82 - 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83 - 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82 - 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 86 - 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82 - 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82 - 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82 - 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 84 - 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 92 diff --git a/test/examples/Be_opt/2-COA/coa_02/LATTICE.OUT b/test/examples/Be_opt/2-COA/coa_02/LATTICE.OUT deleted file mode 100644 index cbee55d609b73b0b40686104d1e17fdf07bce14d..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_02/LATTICE.OUT +++ /dev/null @@ -1,41 +0,0 @@ - -+----------------------------+ -| Real-space lattice vectors | -+----------------------------+ - -vector a1 : 4.378339999 0.000000000 0.000000000 -vector a2 : -2.189169999 3.791753649 0.000000000 -vector a3 : 0.000000000 0.000000000 6.420296550 - -Stored column-wise as a matrix : - 4.378339999 -2.189169999 0.000000000 - 0.000000000 3.791753649 0.000000000 - 0.000000000 0.000000000 6.420296550 - -Inverse of matrix : - 0.2283970638 0.1318651068 -0.000000000 - 0.000000000 0.2637302137 0.000000000 - 0.000000000 -0.000000000 0.1557560453 - -Unit cell volume : 106.5871096 - - -+----------------------------------+ -| Reciprocal-space lattice vectors | -+----------------------------------+ - -vector b1 : 1.435061075 0.8285329018 -0.000000000 -vector b2 : 0.000000000 1.657065804 0.000000000 -vector b3 : 0.000000000 -0.000000000 0.9786440951 - -Stored column-wise as a matrix : - 1.435061075 0.000000000 0.000000000 - 0.8285329018 1.657065804 -0.000000000 - -0.000000000 0.000000000 0.9786440951 - -Inverse of matrix : - 0.6968344533 0.000000000 -0.000000000 - -0.3484172267 0.6034763362 0.000000000 - 0.000000000 -0.000000000 1.021821932 - -Brillouin zone volume : 2.327206492 diff --git a/test/examples/Be_opt/2-COA/coa_02/LINENGY.OUT b/test/examples/Be_opt/2-COA/coa_02/LINENGY.OUT deleted file mode 100644 index 7ea980c9b7adfd3bacae662b0a9ca9790dcc96f7..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_02/LINENGY.OUT +++ /dev/null @@ -1,46 +0,0 @@ - -Species : 1 (Be), atom : 1 - APW functions : - l = 0, order = 1 : 0.2325000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2325000000 - l.o. = 1, l = 0, order = 2 : 0.2325000000 - -Species : 1 (Be), atom : 2 - APW functions : - l = 0, order = 1 : 0.2325000000 - l = 1, order = 1 : 0.1500000000 - l = 1, order = 2 : 0.1500000000 - l = 2, order = 1 : 0.1500000000 - l = 2, order = 2 : 0.1500000000 - l = 3, order = 1 : 0.1500000000 - l = 3, order = 2 : 0.1500000000 - l = 4, order = 1 : 0.1500000000 - l = 4, order = 2 : 0.1500000000 - l = 5, order = 1 : 0.1500000000 - l = 5, order = 2 : 0.1500000000 - l = 6, order = 1 : 0.1500000000 - l = 6, order = 2 : 0.1500000000 - l = 7, order = 1 : 0.1500000000 - l = 7, order = 2 : 0.1500000000 - l = 8, order = 1 : 0.1500000000 - l = 8, order = 2 : 0.1500000000 - local-orbital functions : - l.o. = 1, l = 0, order = 1 : 0.2325000000 - l.o. = 1, l = 0, order = 2 : 0.2325000000 diff --git a/test/examples/Be_opt/2-COA/coa_02/OCCSV.OUT b/test/examples/Be_opt/2-COA/coa_02/OCCSV.OUT deleted file mode 100644 index e07bf9f43e0f4460a81c20fefce85d2377be9e04..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/2-COA/coa_02/OCCSV.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_02/RMSDVEFF.OUT b/test/examples/Be_opt/2-COA/coa_02/RMSDVEFF.OUT deleted file mode 100644 index 14486b081d94e9a01b31deb095275f5e4a2d1429..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_02/RMSDVEFF.OUT +++ /dev/null @@ -1,10 +0,0 @@ - 3.875854442 - 2.800633201 - 0.1287286939E-01 - 0.3423514528E-02 - 0.2717958587E-03 - 0.1815013539E-04 - 0.8007011144E-06 - 0.1544472471E-06 - 0.6762880254E-07 - diff --git a/test/examples/Be_opt/2-COA/coa_02/STATE.OUT b/test/examples/Be_opt/2-COA/coa_02/STATE.OUT deleted file mode 100644 index 00d15d87758ef323162a3e94be03761a84c94a2b..0000000000000000000000000000000000000000 Binary files a/test/examples/Be_opt/2-COA/coa_02/STATE.OUT and /dev/null differ diff --git a/test/examples/Be_opt/2-COA/coa_02/SYMCRYS.OUT b/test/examples/Be_opt/2-COA/coa_02/SYMCRYS.OUT deleted file mode 100644 index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_02/SYMCRYS.OUT +++ /dev/null @@ -1,292 +0,0 @@ - -(translation vectors and rotation matrices are in lattice coordinates) - - 24 : nsymcrys - -Crystal symmetry : 1 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 2 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 3 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 4 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 5 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - -1 1 0 - 0 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 6 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 7 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - -1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 8 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 9 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 0 -1 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 10 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 0 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 11 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 12 - spatial translation : - 0.000000000 0.000000000 0.000000000 - spatial rotation : - 1 0 0 - 1 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 13 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 14 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 15 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 16 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 17 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - -1 1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 18 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 19 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 0 1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 20 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 21 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 0 -1 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 22 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 23 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - 1 -1 0 - 1 0 0 - 0 0 1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 - -Crystal symmetry : 24 - spatial translation : - 0.3333333400 0.6666666600 0.5000000000 - spatial rotation : - -1 0 0 - -1 1 0 - 0 0 -1 - global spin rotation : - 1 0 0 - 0 1 0 - 0 0 1 diff --git a/test/examples/Be_opt/2-COA/coa_02/SYMGENR.OUT b/test/examples/Be_opt/2-COA/coa_02/SYMGENR.OUT deleted file mode 100644 index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_02/SYMGENR.OUT +++ /dev/null @@ -1,64 +0,0 @@ - -Number of elements in symmetry group : 24 -Number of generators for symmetry group : 15 - -generating element: 23 , number of elemnts in orbit: 6 - (orbit of generator below) - 23 9 15 3 17 1 - -generating element: 22 , number of elemnts in orbit: 6 - (orbit of generator below) - 22 9 14 3 16 1 - -generating element: 2 , number of elemnts in orbit: 6 - (orbit of generator below) - 2 9 10 3 8 1 - -generating element: 7 , number of elemnts in orbit: 2 - (orbit of generator below) - 7 1 - -generating element: 20 , number of elemnts in orbit: 2 - (orbit of generator below) - 20 1 - -generating element: 5 , number of elemnts in orbit: 2 - (orbit of generator below) - 5 1 - -generating element: 12 , number of elemnts in orbit: 2 - (orbit of generator below) - 12 1 - -generating element: 6 , number of elemnts in orbit: 2 - (orbit of generator below) - 6 1 - -generating element: 24 , number of elemnts in orbit: 2 - (orbit of generator below) - 24 1 - -generating element: 18 , number of elemnts in orbit: 2 - (orbit of generator below) - 18 1 - -generating element: 21 , number of elemnts in orbit: 2 - (orbit of generator below) - 21 1 - -generating element: 13 , number of elemnts in orbit: 2 - (orbit of generator below) - 13 1 - -generating element: 4 , number of elemnts in orbit: 2 - (orbit of generator below) - 4 1 - -generating element: 11 , number of elemnts in orbit: 2 - (orbit of generator below) - 11 1 - -generating element: 19 , number of elemnts in orbit: 2 - (orbit of generator below) - 19 1 - diff --git a/test/examples/Be_opt/2-COA/coa_02/SYMINV.OUT b/test/examples/Be_opt/2-COA/coa_02/SYMINV.OUT deleted file mode 100644 index 861e775b25d2365b7ab12377534793161c95ef12..0000000000000000000000000000000000000000 --- a/test/examples/Be_opt/2-COA/coa_02/SYMINV.OUT +++ /dev/null @@ -1,553 +0,0 @@ - 24 : nsymcrys - -Crystal symmetry, Bravais symmetry : 1 1 - inverse operations : 1 1 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 2 5 - inverse operations : 8 11 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 3 6 - inverse operations : 9 12 - spatial rotation and inverse (lattice coordinates): - -1 1 0 0 -1 0 - -1 0 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 4 7 - inverse operations : 4 7 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 5 8 - inverse operations : 5 8 - spatial rotation and inverse (lattice coordinates): - -1 1 0 -1 1 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 6 9 - inverse operations : 6 9 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 7 10 - inverse operations : 7 10 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 0 -1 0 - -1 0 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 8 11 - inverse operations : 2 5 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 9 12 - inverse operations : 3 6 - spatial rotation and inverse (lattice coordinates): - 0 -1 0 -1 1 0 - 1 -1 0 -1 0 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 10 21 - inverse operations : 10 21 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 11 23 - inverse operations : 11 23 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 12 24 - inverse operations : 12 24 - spatial rotation and inverse (lattice coordinates): - 1 0 0 1 0 0 - 1 -1 0 1 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000 - 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 13 2 - inverse operations : 13 2 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - -1 1 0 -1 1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000 - -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4378340024E-07 2.527835740 3.210148275 0.4378340024E-07 2.527835740 3.210148275 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 14 3 - inverse operations : 14 3 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 -1 0 0 -1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inverse (Cartesian coordinates) : - 0.4378340024E-07 2.527835740 3.210148275 0.4378340024E-07 2.527835740 3.210148275 - global spin rotation and inverse (lattice coordinates) : - 1 0 0 1 0 0 - 0 1 0 0 1 0 - 0 0 1 0 0 1 - global spin rotation and inverse (Cartesian coordinates) : - 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - -Crystal symmetry, Bravais symmetry : 15 4 - inverse operations : 15 4 - spatial rotation and inverse (lattice coordinates): - -1 0 0 -1 0 0 - 0 -1 0 0 -1 0 - 0 0 1 0 0 1 - spatial rotation and inverse (Cartesian coordinates): - -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 - 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 - 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 - spatial translation and inverse (lattice coordinates) : - 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000 - spatial translation and inver