Commit 2016ebf5 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

deleted unnecessary files

parent b0119f62
21 : nkpt
8 : nstsv
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.1446291333 2.000000000
2 0.1355127209 2.000000000
3 0.3866612846 0.000000000
4 0.9115750494 0.000000000
5 0.9115768191 0.000000000
6 1.041067375 0.000000000
7 1.041069171 0.000000000
8 1.212375020 0.000000000
2 0.1666666667 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.1151453997 2.000000000
2 0.1758946647 2.000000000
3 0.3856692592 0.000000000
4 0.7279066334 0.000000000
5 0.7930697129 0.000000000
6 1.051980276 0.000000000
7 1.082019004 0.000000000
8 1.084773034 0.000000000
3 0.3333333333 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.2657821853E-01 2.000000000
2 0.2952425038 0.000000000
3 0.3163081975 0.000000000
4 0.5713449938 0.000000000
5 0.6832212582 0.000000000
6 0.7848050392 0.000000000
7 0.8575025634 0.000000000
8 1.028399544 0.000000000
4 0.5000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.8810879827E-01 2.000000000
2 0.1702013234 2.000000000
3 0.4464290144 0.000000000
4 0.5616146091 0.000000000
5 0.6006560377 0.000000000
6 0.6449932319 0.000000000
7 0.7169923205 0.000000000
8 0.9981596802 0.000000000
5 0.1666666667 0.1666666667 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.5567881175E-01 2.000000000
2 0.2559492216 2.000000000
3 0.3741815188 0.000000000
4 0.5482145196 0.000000000
5 0.6693276439 0.000000000
6 0.9100309876 0.000000000
7 0.9869513990 0.000000000
8 1.011175150 0.000000000
6 0.3333333333 0.1666666667 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.6226950254E-01 2.000000000
2 0.2564955134 2.000000000
3 0.4094733304 0.000000000
4 0.4394565719 0.000000000
5 0.6056705230 0.000000000
6 0.6643419161 0.000000000
7 0.8727743159 0.000000000
8 0.9602784328 0.000000000
7 0.3333333333 0.3333333333 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.1825605762 2.000000000
2 0.2488933967 2.000000000
3 0.2488940000 2.000000000
4 0.5662511395 0.000000000
5 0.5662512445 0.000000000
6 0.5929477936 0.000000000
7 0.7861285653 0.000000000
8 0.9016227079 0.000000000
8 0.000000000 0.000000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.1226061237 2.000000000
2 0.4935822086E-01 2.000000000
3 0.5275769508 0.000000000
4 0.9341461714 0.000000000
5 0.9341481406 0.000000000
6 1.034465732 0.000000000
7 1.034468003 0.000000000
8 1.068622845 0.000000000
9 0.1666666667 0.000000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.9301039930E-01 2.000000000
2 0.8199546734E-01 2.000000000
3 0.5299957840 0.000000000
4 0.7513530972 0.000000000
5 0.8206185142 0.000000000
6 0.9475489755 0.000000000
7 1.014546307 0.000000000
8 1.034339536 0.000000000
10 0.3333333333 0.000000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.4863743654E-02 2.000000000
2 0.1677505745 2.000000000
3 0.4257914200 0.000000000
4 0.6033070225 0.000000000
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6 0.7178907942 0.000000000
7 0.9291326441 0.000000000
8 0.9959446485 0.000000000
11 0.5000000000 0.000000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.1061585015 2.000000000
2 0.1679631041 2.000000000
3 0.3990137253 0.000000000
4 0.4271409647 0.000000000
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6 0.7835322058 0.000000000
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8 0.8950702342 0.000000000
12 0.1666666667 0.1666666667 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.3359403557E-01 2.000000000
2 0.1438285651 2.000000000
3 0.5210379746 0.000000000
4 0.5702987950 0.000000000
5 0.6736054292 0.000000000
6 0.8229745952 0.000000000
7 0.8837107783 0.000000000
8 1.039674266 0.000000000
13 0.3333333333 0.1666666667 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.8276718405E-01 2.000000000
2 0.2191703135 2.000000000
3 0.3686816858 0.000000000
4 0.4878348288 0.000000000
5 0.5561755950 0.000000000
6 0.7074024202 0.000000000
7 0.8699386550 0.000000000
8 0.9602326544 0.000000000
14 0.3333333333 0.3333333333 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.2132323269 2.000000000
2 0.2444680739 2.000000000
3 0.2444684910 2.000000000
4 0.4525495310 0.000000000
5 0.5620957637 0.000000000
6 0.5620958582 0.000000000
7 0.9476135568 0.000000000
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15 0.000000000 0.000000000 0.5000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.5650285986E-01 2.000000000
2 -0.5650285420E-01 2.000000000
3 0.7900162051 0.000000000
4 0.7900162077 0.000000000
5 0.9910091569 0.000000000
6 0.9910092592 0.000000000
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8 0.9910114023 0.000000000
16 0.1666666667 0.000000000 0.5000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.2634722316E-01 2.000000000
2 -0.2634721166E-01 2.000000000
3 0.7529739684 0.000000000
4 0.7529740783 0.000000000
5 0.8766151040 0.000000000
6 0.8766151457 0.000000000
7 0.9009907823 0.000000000
8 0.9009910024 0.000000000
17 0.3333333333 0.000000000 0.5000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.6036549205E-01 2.000000000
2 0.6036553227E-01 2.000000000
3 0.5164833257 0.000000000
4 0.5164833571 0.000000000
5 0.7973811777 0.000000000
6 0.7973814446 0.000000000
7 0.8979451081 0.000000000
8 0.8979451508 0.000000000
18 0.5000000000 0.000000000 0.5000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.1461121965 2.000000000
2 0.1461123010 2.000000000
3 0.3649076521 0.000000000
4 0.3649077118 0.000000000
5 0.7603479499 0.000000000
6 0.7603482491 0.000000000
7 0.9646150598 0.000000000
8 0.9646151239 0.000000000
19 0.1666666667 0.1666666667 0.5000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.3310225632E-01 2.000000000
2 0.3310229505E-01 2.000000000
3 0.6289576247 0.000000000
4 0.6289576658 0.000000000
5 0.6974177510 0.000000000
6 0.6974180497 0.000000000
7 0.9267109106 0.000000000
8 0.9267109498 0.000000000
20 0.3333333333 0.1666666667 0.5000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.1408574551 2.000000000
2 0.1408575498 2.000000000
3 0.4066713013 0.000000000
4 0.4066713720 0.000000000
5 0.6401475308 0.000000000
6 0.6401477586 0.000000000
7 0.9756265733 0.000000000
8 0.9756266149 0.000000000
21 0.3333333333 0.3333333333 0.5000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 0.2401808035 2.000000000
2 0.2401808540 2.000000000
3 0.3046341637 0.000000000
4 0.3046341882 0.000000000
5 0.5586884306 0.000000000
6 0.5586885287 0.000000000
7 1.004801181 0.000000000
8 1.004801312 0.000000000
Species : 1 (Be)
atom 1 is equivalent to atom(s)
1 2
atom 2 is equivalent to atom(s)
1 2
Species : 1 (Be), atom : 1
n = 1, l = 0, k = 1 : -3.336976714
Species : 1 (Be), atom : 2
n = 1, l = 0, k = 1 : -3.336976714
================================================================================
| 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