unittest.out 79.3 KB
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 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


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  **** **** ******  **  PROGRAM STARTED AT               2016-04-25 10:00:50.624
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 ***** ** ***  *** **   PROGRAM STARTED ON                   lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM STARTED BY                                 lauri
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 ***** **    ** ** **   PROGRAM PROCESS ID                                 11701
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  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/XC_functional/blyp
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 CP2K| version string:                                        CP2K version 2.6.2
 CP2K| source code revision number:                                    svn:15893
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                           ke 4.11.2015 08.48.42 +0200
 CP2K| Program compiled on                                   lauri-Lenovo-Z50-70
 CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
 CP2K| Input file name                                                  blyp.inp

 GLOBAL| Force Environment number                                              1
29
 GLOBAL| Basis set file name                                     ../../BASIS_SET
30
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
31
 GLOBAL| Potential file name                                ../../GTH_POTENTIALS
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 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                    si_bulk
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
48
 MEMORY| MemTotal              8070380       8070380       8070380       8070380
49 50 51 52 53 54
 MEMORY| MemFree               3001100       3001100       3001100       3001100
 MEMORY| Buffers                843640        843640        843640        843640
 MEMORY| Cached                2004444       2004444       2004444       2004444
 MEMORY| Slab                   484152        484152        484152        484152
 MEMORY| SReclaimable           444984        444984        444984        444984
 MEMORY| MemLikelyFree         6294168       6294168       6294168       6294168
55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                          160.165
 CELL_TOP| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
 CELL_TOP| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                              160.165
 CELL| Vector a [angstrom]:       5.431     0.000     0.000    |a| =       5.431
 CELL| Vector b [angstrom]:       0.000     5.431     0.000    |b| =       5.431
 CELL| Vector c [angstrom]:       0.000     0.000     5.431    |c| =       5.431
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                          160.165
 CELL_REF| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
 CELL_REF| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
 CELL_REF| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
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 **    ##   ##            ##          ##              ##                      **
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 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| BECKE88:
 FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}
 FUNCTIONAL| LYP:
 FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi
 FUNCTIONAL| on}

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    2
 QS| Density cutoff [a.u.]:                                                 25.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                                25.0
 QS|                           2) grid level                                 8.3
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        12.5
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                3.2E-02
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-05
 QS|                         eps_rho_gspace:                             1.0E-03
 QS|                         eps_rho_rspace:                             1.0E-03
 QS|                         eps_gvg_rspace:                             3.2E-02
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   3.2E-04


 ATOMIC KIND INFORMATION

  1. Atomic kind: Si                                    Number of atoms:       1

     Orbital Basis Set                                             DZVP-GTH-PADE

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    3s                1.203242       0.269412
                                                         0.468841      -0.102290
                                                         0.167986      -0.147195
                                                         0.057562      -0.015996

                          1       2    4s                1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.083755

                          1       3    4px               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565
                          1       3    4py               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565
                          1       3    4pz               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565

                          1       4    5px               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189
                          1       4    5py               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189
                          1       4    5pz               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189

                          2       1    3dx2              0.450000       0.406941
                          2       1    3dxy              0.450000       0.704842
                          2       1    3dxz              0.450000       0.704842
                          2       1    3dy2              0.450000       0.406941
                          2       1    3dyz              0.450000       0.704842
                          2       1    3dz2              0.450000       0.406941

     Potential information for                                       GTH-PADE-q4

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               2.582645
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.440000   -7.336103

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.422738    5.906928   -1.261894
                                   -1.261894    3.258196
                   1    0.484278    2.727013


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                          1
                             - Shell sets:                                     2
                             - Shells:                                         5
                             - Primitive Cartesian functions:                  5
                             - Cartesian basis functions:                     14
                             - Spherical basis functions:                     13

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          0
                             - Non-local part of the GTH pseudopotential:      2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Si  14    0.000000    0.000000    0.000000      4.00      28.0855




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-03
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.7819E-01     Volume (a.u.^3)      1080.8451
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3203         Volume (a.u.^3)      1080.8451
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                      Sum                        1                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        1                            -1
                      Sum                        1                            -1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  7
              Total number of matrix elements:                              1183
              Average number of particle pairs:                                7
              Maximum number of particle pairs:                                7
              Average number of matrix element:                             1183
              Maximum number of matrix elements:                            1183


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      1
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                     179
              Maximum number of matrix elements per CPU:                     179

 Number of electrons:                                                          4
 Number of occupied orbitals:                                                  2
 Number of molecular orbitals:                                                 2

 Number of orbital functions:                                                 13
 Number of independent orbital functions:                                     13

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Si

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       4.00
    Total number of electrons                                              14.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 2.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.191310                      -3.618313869735
                          2        0.731569E-01                  -3.691159009622
                          3        0.405574E-02                  -3.699900512584
                          4        0.328704E-02                  -3.699908407293
                          5        0.320845E-02                  -3.699909118998
                          6        0.316809E-02                  -3.699909477757
                          7        0.331859E-05                  -3.699923449535
                          8        0.110258E-06                  -3.699923449550

 Energy components [Hartree]           Total Energy ::           -3.699923449550
                                        Band Energy ::           -1.012729790251
                                     Kinetic Energy ::            1.397012768229
                                   Potential Energy ::           -5.096936217779
                                      Virial (-V/T) ::            3.648453567279
                                        Core Energy ::           -5.703543362687
                                          XC Energy ::           -0.980691562795
                                     Coulomb Energy ::            2.984311475932
                       Total Pseudopotential Energy ::           -7.145739758818
                       Local Pseudopotential Energy ::           -7.987908627736
                    Nonlocal Pseudopotential Energy ::            0.842168868918
                                        Confinement ::            0.451836279031

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.378230          -10.292155

                       1     1          2.000      -0.128135           -3.486734

 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                            4                 3.957                        1.011


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998453719        0.0001546281
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036805695
  Total charge density g-space grids:          -0.0036805695

446
     1 P_Mix/Diag. 0.40E+00    0.0     0.91054691        -3.7676530551 -3.77E+00
447 448 449 450 451 452 453

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998376779        0.0001623221
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036728755
  Total charge density g-space grids:          -0.0036728755

454
     2 P_Mix/Diag. 0.40E+00    0.0     1.43423699        -3.7630769565  4.58E-03
455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998261797        0.0001738203
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036613774
  Total charge density g-space grids:          -0.0036613774

     3 P_Mix/Diag. 0.40E+00    0.0     1.17313688        -3.7617744608  1.30E-03

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998114150        0.0001885850
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036466127
  Total charge density g-space grids:          -0.0036466127

     4 P_Mix/Diag. 0.40E+00    0.0     1.19324262        -3.7617213565  5.31E-05

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998216700        0.0001783300
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036568676
  Total charge density g-space grids:          -0.0036568676

     5 P_Mix/Diag. 0.40E+00    0.0     1.53629065        -3.7604565666  1.26E-03

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998178796        0.0001821204
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036530772
  Total charge density g-space grids:          -0.0036530772

     6 P_Mix/Diag. 0.40E+00    0.0     1.04343399        -3.7600601589  3.96E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998070461        0.0001929539
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036422437
  Total charge density g-space grids:          -0.0036422437

     7 P_Mix/Diag. 0.40E+00    0.0     1.11760522        -3.7602421542 -1.82E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998183755        0.0001816245
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036535731
  Total charge density g-space grids:          -0.0036535731

     8 P_Mix/Diag. 0.40E+00    0.0     1.55241328        -3.7597597549  4.82E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998160227        0.0001839773
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036512204
  Total charge density g-space grids:          -0.0036512204

     9 P_Mix/Diag. 0.40E+00    0.0     1.31913505        -3.7596485929  1.11E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998090244        0.0001909756
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036442221
  Total charge density g-space grids:          -0.0036442221

    10 P_Mix/Diag. 0.40E+00    0.0     1.42124885        -3.7596975373 -4.89E-05

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998147598        0.0001852402
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036499574
  Total charge density g-space grids:          -0.0036499574

    11 P_Mix/Diag. 0.40E+00    0.0     1.55681371        -3.7595305017  1.67E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998139593        0.0001860407
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036491569
  Total charge density g-space grids:          -0.0036491569

    12 P_Mix/Diag. 0.40E+00    0.0     1.54366578        -3.7595254937  5.01E-06

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998120286        0.0001879714
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036472262
  Total charge density g-space grids:          -0.0036472262

    13 P_Mix/Diag. 0.40E+00    0.0     1.54961040        -3.7595329296 -7.44E-06

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998132641        0.0001867359
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036484617
  Total charge density g-space grids:          -0.0036484617

    14 P_Mix/Diag. 0.40E+00    0.0     1.55797923        -3.7595065213  2.64E-05

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998131267        0.0001868733
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036483243
  Total charge density g-space grids:          -0.0036483243

    15 P_Mix/Diag. 0.40E+00    0.0     1.55791464        -3.7595065030  1.83E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998127882        0.0001872118
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036479858
  Total charge density g-space grids:          -0.0036479858

    16 P_Mix/Diag. 0.40E+00    0.0     1.55729009        -3.7595080837 -1.58E-06

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998130039        0.0001869961
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036482015
  Total charge density g-space grids:          -0.0036482015

    17 P_Mix/Diag. 0.40E+00    0.0     1.55805803        -3.7595030999  4.98E-06

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129817        0.0001870183
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481793
  Total charge density g-space grids:          -0.0036481793

    18 P_Mix/Diag. 0.40E+00    0.0     1.55810813        -3.7595030814  1.85E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129240        0.0001870760
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481216
  Total charge density g-space grids:          -0.0036481216

    19 P_Mix/Diag. 0.40E+00    0.0     1.55791276        -3.7595033429 -2.62E-07

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129617        0.0001870383
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481593
  Total charge density g-space grids:          -0.0036481593

    20 P_Mix/Diag. 0.40E+00    0.0     1.55804481        -3.7595023489  9.94E-07

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129580        0.0001870420
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481556
  Total charge density g-space grids:          -0.0036481556

    21 P_Mix/Diag. 0.40E+00    0.0     1.55805434        -3.7595023347  1.42E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129479        0.0001870521
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481456
  Total charge density g-space grids:          -0.0036481456

    22 P_Mix/Diag. 0.40E+00    0.0     1.55801129        -3.7595023719 -3.72E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129547        0.0001870453
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481523
  Total charge density g-space grids:          -0.0036481523

    23 P_Mix/Diag. 0.40E+00    0.0     1.55803848        -3.7595021729  1.99E-07

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129540        0.0001870460
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481517
  Total charge density g-space grids:          -0.0036481517

    24 P_Mix/Diag. 0.40E+00    0.0     1.55803991        -3.7595021675  5.44E-09

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129522        0.0001870478
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481499
  Total charge density g-space grids:          -0.0036481499

638
    25 P_Mix/Diag. 0.40E+00    0.0     1.55803093        -3.7595021713 -3.83E-09
639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129535        0.0001870465
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481511
  Total charge density g-space grids:          -0.0036481511

    26 P_Mix/Diag. 0.40E+00    0.0     1.55803669        -3.7595021317  3.96E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129534        0.0001870466
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481510
  Total charge density g-space grids:          -0.0036481510

    27 P_Mix/Diag. 0.40E+00    0.0     1.55803686        -3.7595021300  1.69E-09

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129530        0.0001870470
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481507
  Total charge density g-space grids:          -0.0036481507

    28 P_Mix/Diag. 0.40E+00    0.0     1.55803502        -3.7595021299  7.46E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129533        0.0001870467
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    29 P_Mix/Diag. 0.40E+00    0.0     1.55803625        -3.7595021221  7.84E-09

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129533        0.0001870467
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    30 P_Mix/Diag. 0.40E+00    0.0     1.55803625        -3.7595021216  4.75E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481508
  Total charge density g-space grids:          -0.0036481508

    31 P_Mix/Diag. 0.40E+00    0.0     1.55803588        -3.7595021214  2.11E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    32 P_Mix/Diag. 0.40E+00    0.0     1.55803614        -3.7595021198  1.54E-09

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    33 P_Mix/Diag. 0.40E+00    0.0     1.55803613        -3.7595021197  1.26E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    34 P_Mix/Diag. 0.40E+00    0.0     1.55803606        -3.7595021196  8.77E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    35 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021193  2.99E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    36 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021193  3.25E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    37 P_Mix/Diag. 0.40E+00    0.0     1.55803610        -3.7595021193  2.81E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    38 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  5.71E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    39 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  8.14E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    40 P_Mix/Diag. 0.40E+00    0.0     1.55803610        -3.7595021192  8.09E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    41 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.07E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    42 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  2.00E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    43 P_Mix/Diag. 0.40E+00    0.0     1.55803610        -3.7595021192  2.20E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    44 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.94E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    45 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.83E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    46 P_Mix/Diag. 0.40E+00    0.0     1.55803610        -3.7595021192  5.81E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    47 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  3.32E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    48 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.16E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    49 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.50E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    50 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  5.06E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    51 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  2.71E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    52 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.04E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    53 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.00E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    54 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  6.22E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    55 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.07E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    56 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    57 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.33E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    58 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  3.55E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    59 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    60 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    61 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    62 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -1.78E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    63 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    64 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.78E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    65 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    66 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    67 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    68 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -1.78E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    69 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    70 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    71 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    72 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    73 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  2.22E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    74 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -1.78E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    75 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    76 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    77 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -1.33E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    78 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    79 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.33E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    80 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    81 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    82 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  2.22E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    83 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -2.66E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    84 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    85 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    86 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -1.78E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    87 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    88 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  2.66E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    89 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -2.22E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    90 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    91 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  1.33E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    92 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -2.22E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    93 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    94 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  2.66E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    95 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    96 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    97 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    98 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192 -4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

    99 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

   100 P_Mix/Diag. 0.40E+00    0.0     1.55803611        -3.7595021192  4.44E-16

  *** SCF run NOT converged ***


  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -10.25799242814102
  Core Hamiltonian energy:                                      1.96224373129099
  Hartree energy:                                               5.52057009396194
  Exchange-correlation energy:                                 -0.98432351627813

  Total energy:                                                -3.75950211916622


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     Si       1          4.000000                 -0.000000
 # Total charge                  4.000000                 -0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       Si     1       4.000          3.460                          0.540

  Total Charge                                                             0.540
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998129532        0.0001870468
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036481509
  Total charge density g-space grids:          -0.0036481509


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):               -3.743992420430962


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                      CPU                  ACC      ACC%
 number of processed stacks                   101                    0       0.0
 matmuls inhomo. stacks                         0                    0       0.0
 matmuls total                                101                    0       0.0
 flops  13 x   13 x    2                    68276                    0       0.0
 flops total                                68276                    0       0.0
 marketing flops                            68276
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:            311          cutoff [a.u.]           25.00
 count for grid        2:            332          cutoff [a.u.]            8.33
 total gridlevel count  :            643

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                3         0.000
1312 1313
 MP_Bcast              102         0.000                  4.                1.70
 MP_Allreduce         1170         0.001                  8.               17.33
1314
 MP_Sync                 2         0.000
1315
 MP_Alltoall          2316         0.001                522.              848.94
1316
 MP_Wait              2424         0.001
1317 1318
 MP_ISend              808         0.001                228.              133.66
 MP_IRecv              808         0.000                228.              429.62
1319
 MP_Memory            2424         0.001
1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 2.6.2, the CP2K developers group (2015).
 CP2K is freely available from http://www.cp2k.org/ .

 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 http://dx.doi.org/10.1080/002689797170220


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). 
 DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT
 ASYMPTOTIC-BEHAVIOR.
 http://dx.doi.org/10.1103/PhysRevA.38.3098


 LEE, CT; YANG, WT; PARR, RG. 
 PHYSICAL REVIEW B, 37 (2), 785-789 (1988). 
 DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A
 FUNCTIONAL OF THE ELECTRON-DENSITY.
 http://dx.doi.org/10.1103/PhysRevB.37.785


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 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419
 CP2K                                 1  1.0    0.002    0.002    1.108    1.108
 qs_forces                            1  2.0    0.000    0.000    1.082    1.082
 qs_energies_scf                      1  3.0    0.000    0.000    1.074    1.074
 scf_env_do_scf                       1  4.0    0.000    0.000    1.059    1.059
 scf_env_do_scf_inner_loop          100  5.0    0.007    0.007    1.059    1.059
 rebuild_ks_matrix                  101  7.0    0.000    0.000    0.809    0.809
 qs_ks_build_kohn_sham_matrix       101  8.0    0.009    0.009    0.809    0.809
 qs_ks_update_qs_env                100  6.0    0.000    0.000    0.802    0.802
 qs_vxc_create                      101  9.0    0.001    0.001    0.602    0.602
 xc_vxc_pw_create                   101 10.0    0.022    0.022    0.602    0.602
 fft_wrap_pw1pw2                   1314 10.7    0.004    0.004    0.411    0.411
 xc_rho_set_and_dset_create         101 11.0    0.053    0.053    0.409    0.409
 fft_wrap_pw1pw2_30                1112 11.8    0.022    0.022    0.395    0.395
 fft3d_s                           1315 12.7    0.268    0.268    0.279    0.279
 xc_functional_eval                 202 12.0    0.001    0.001    0.228    0.228
 qs_rho_update_rho                  101  6.0    0.000    0.000    0.147    0.147
 calculate_rho_elec                 101  7.0    0.058    0.058    0.147    0.147
1420 1421
 sum_up_and_integrate               101  9.0    0.003    0.003    0.133    0.133
 integrate_v_rspace                 101 10.0    0.076    0.076    0.130    0.130
1422 1423 1424 1425 1426 1427
 xb88_lda_eval                      101 13.0    0.126    0.126    0.126    0.126
 lyp_lda_eval                       101 13.0    0.102    0.102    0.102    0.102
 density_rs2pw                      101  8.0    0.001    0.001    0.088    0.088
 pw_scatter_s                       707 13.0    0.056    0.056    0.056    0.056
 calculate_dm_sparse                100  6.0    0.000    0.000    0.055    0.055
 cp_dbcsr_plus_fm_fm_t_native       101  7.0    0.001    0.001    0.055    0.055
1428
 potential_pw2rs                    101 11.0    0.001    0.001    0.049    0.049
1429 1430
 pw_gather_s                        607 12.5    0.049    0.049    0.049    0.049
 dbcsr_mm_cannon_multiply           101  8.0    0.004    0.004    0.041    0.041
1431
 pw_derive                          606 11.5    0.035    0.035    0.035    0.035
1432
 quickstep_create_force_env           1  2.0    0.000    0.000    0.023    0.023
1433
 dbcsr_complete_redistribute        302  9.0    0.010    0.010    0.023    0.023
1434 1435
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1436
  **** **** ******  **  PROGRAM ENDED AT                 2016-04-25 10:00:51.812
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 ***** ** ***  *** **   PROGRAM RAN ON                       lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM RAN BY                                     lauri
1439
 ***** **    ** ** **   PROGRAM PROCESS ID                                 11701
1440 1441 1442
  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/XC_functional/blyp