./iterations/neb0_image07_iter46_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 11:00:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.596 0.614- 39 1.61 94 1.62 99 1.63 51 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.811 0.658 0.654- 92 1.63 97 1.65 82 1.68 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.226 0.652- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.594 0.505 0.719- 95 1.64 92 1.65 100 1.68 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.355 0.441 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.562- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.66 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.108 0.653- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.718 0.587- 28 1.66 24 1.68
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.594- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.586 0.664- 24 1.63 31 1.65
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.609 0.673- 117 0.99 10 1.62
95 0.547 0.352 0.697- 30 1.61 31 1.64
96 0.541 0.276 0.585- 110 0.99 30 1.66
97 0.833 0.783 0.700- 112 0.97 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.162 0.649 0.625- 114 0.97 10 1.63
100 0.718 0.465 0.766- 115 0.97 31 1.68
101 0.489 0.587 0.765- 116 0.98 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.613 0.229 0.562- 96 0.99
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.147 0.270 0.674- 98 0.98
114 0.111 0.616 0.658- 99 0.97
115 0.796 0.528 0.767- 100 0.97
116 0.525 0.585 0.804- 101 0.98
117 0.374 0.656 0.708- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303535150 0.089649560 0.609398390
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342386830 0.349784740 0.537049070
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318156210 0.595513810 0.614435520
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341564180 0.841363440 0.538927470
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811135370 0.123641550 0.617384000
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833717670 0.353650270 0.536081170
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.810974440 0.657596660 0.653522360
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836060440 0.855834300 0.545275880
0.963240440 0.387576060 0.650764680
0.539743340 0.226037270 0.652364120
0.593990010 0.504709780 0.719190950
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303509720 0.189197090 0.553055440
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.354861450 0.441049460 0.595120020
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193998940 0.407130670 0.514034650
0.262802610 0.072679470 0.356440280
0.151010410 0.072951870 0.637333550
0.009476160 0.147120430 0.336272340
0.896347930 0.231305260 0.658380690
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375397800 0.689356340 0.561948390
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373949410 0.945174510 0.591572600
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182396080 0.865542320 0.519790490
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921195640 0.538815830 0.678822800
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781865710 0.200866040 0.556205580
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918242230 0.429315260 0.585993630
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701819020 0.437053720 0.514552630
0.754273190 0.099930330 0.359976310
0.666035000 0.107815260 0.653110490
0.503729170 0.188385610 0.338070050
0.393090760 0.149926660 0.663260590
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825858890 0.717716720 0.586799780
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.881972900 0.978601820 0.594477460
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688758710 0.907395120 0.519356810
0.771688900 0.624455430 0.359925960
0.661888730 0.586461140 0.664113920
0.515654500 0.683876040 0.334365410
0.405843250 0.609050390 0.673036980
0.547011090 0.351748620 0.697104950
0.541355190 0.276064160 0.584654080
0.832733970 0.782985090 0.699890520
0.120055990 0.367148790 0.672723350
0.161735560 0.648719090 0.625339460
0.718045340 0.465140030 0.765889280
0.488769520 0.586660860 0.764527470
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.612560940 0.228972350 0.562001570
0.081549450 0.015969830 0.618828740
0.769094430 0.859246270 0.695550180
0.147307630 0.270368780 0.673912470
0.111455690 0.615720310 0.658492190
0.795755490 0.527527620 0.767282550
0.524805650 0.585324990 0.803624520
0.373714800 0.655731240 0.708285320
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30353515 0.08964956 0.60939839
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34238683 0.34978474 0.53704907
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31815621 0.59551381 0.61443552
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34156418 0.84136344 0.53892747
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81113537 0.12364155 0.61738400
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83371767 0.35365027 0.53608117
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81097444 0.65759666 0.65352236
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83606044 0.85583430 0.54527588
0.96324044 0.38757606 0.65076468
0.53974334 0.22603727 0.65236412
0.59399001 0.50470978 0.71919095
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30350972 0.18919709 0.55305544
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35486145 0.44104946 0.59512002
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19399894 0.40713067 0.51403465
0.26280261 0.07267947 0.35644028
0.15101041 0.07295187 0.63733355
0.00947616 0.14712043 0.33627234
0.89634793 0.23130526 0.65838069
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37539780 0.68935634 0.56194839
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37394941 0.94517451 0.59157260
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18239608 0.86554232 0.51979049
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92119564 0.53881583 0.67882280
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78186571 0.20086604 0.55620558
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91824223 0.42931526 0.58599363
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70181902 0.43705372 0.51455263
0.75427319 0.09993033 0.35997631
0.66603500 0.10781526 0.65311049
0.50372917 0.18838561 0.33807005
0.39309076 0.14992666 0.66326059
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82585889 0.71771672 0.58679978
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88197290 0.97860182 0.59447746
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68875871 0.90739512 0.51935681
0.77168890 0.62445543 0.35992596
0.66188873 0.58646114 0.66411392
0.51565450 0.68387604 0.33436541
0.40584325 0.60905039 0.67303698
0.54701109 0.35174862 0.69710495
0.54135519 0.27606416 0.58465408
0.83273397 0.78298509 0.69989052
0.12005599 0.36714879 0.67272335
0.16173556 0.64871909 0.62533946
0.71804534 0.46514003 0.76588928
0.48876952 0.58666086 0.76452747
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61256094 0.22897235 0.56200157
0.08154945 0.01596983 0.61882874
0.76909443 0.85924627 0.69555018
0.14730763 0.27036878 0.67391247
0.11145569 0.61572031 0.65849219
0.79575549 0.52752762 0.76728255
0.52480565 0.58532499 0.80362452
0.37371480 0.65573124 0.70828532
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95774363 0.87357400 14.27679047
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33632684 3.40841444 12.58181376
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10021592 5.80287713 14.39479874
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32831067 8.19851460 12.62582031
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90396261 1.20480283 14.46387479
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12401177 3.44608140 12.55913810
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90239446 6.40783229 15.31051272
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14684047 8.33952329 12.77454883
9.38612308 3.77666515 15.24590668
5.25943182 2.20257949 15.28337785
5.78802873 4.91805360 16.84897544
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95749583 1.84359699 12.95680587
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.45788352 4.29772707 13.94228139
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89038775 3.96721153 12.04263929
2.56083273 0.70821201 8.35056882
1.47149376 0.71086637 14.93124646
0.09233874 1.43358855 7.87808077
8.73430106 2.25391247 15.42433212
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65799629 6.71730877 13.16514706
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64388271 9.21008288 13.85917357
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77732577 8.43412134 12.17748527
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97642510 5.25039387 15.90324334
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61874968 1.95730297 13.03060634
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94764613 4.18338527 13.72847125
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83874911 4.25879130 12.05477436
7.34987933 0.97375311 8.43340980
6.49005817 1.05058639 15.30086356
4.90849823 1.83568967 7.92019695
3.83040215 1.46093335 15.53865686
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04743330 6.99366139 13.74735747
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.59422617 9.53580929 13.92722770
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71148527 8.84194842 12.16732515
7.51958358 6.08489354 8.43223021
6.44965559 5.71466502 15.55864840
5.02470246 6.66390697 7.83340583
3.95466650 5.93478190 15.76769500
5.33025110 3.42755111 16.33155170
5.27513821 2.69005752 13.69708870
8.11442628 7.62965727 16.39681114
1.16986398 3.57761530 15.76034737
1.57600305 6.32132640 14.65025276
6.99686357 4.53247330 17.94300897
4.76272661 5.71661115 17.91110492
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.96898982 2.23117985 13.16639294
0.79464394 0.15561513 14.49772170
7.49430224 8.37277061 16.29512704
1.43541269 2.63455991 15.78820570
1.08605991 5.99977573 15.42694431
7.75409614 5.14039794 17.97565005
5.11387419 5.70359401 18.82705809
3.64159660 6.38965504 16.59348183
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1360 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237584E+04 (-0.2386245E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -76147.76567954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05017191
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02292057
eigenvalues EBANDS = -1928.13568116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.58449490 eV
energy without entropy = 4237.60741547 energy(sigma->0) = 4237.59213509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664537E+04 (-0.4566887E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -76147.76567954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05017191
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01536929
eigenvalues EBANDS = -6592.71145848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.95299256 eV
energy without entropy = -426.96836185 energy(sigma->0) = -426.95811566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156425E+03 (-0.5133867E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -76147.76567954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05017191
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07721194
eigenvalues EBANDS = -7108.41576095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.59545238 eV
energy without entropy = -942.67266431 energy(sigma->0) = -942.62118969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234207E+02 (-0.1229511E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -76147.76567954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05017191
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08376362
eigenvalues EBANDS = -7120.76438393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.93752368 eV
energy without entropy = -955.02128730 energy(sigma->0) = -954.96544489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4054750E+00 (-0.4049202E+00)
number of electron 560.0000408 magnetization
augmentation part 51.8878792 magnetization
Broyden mixing:
rms(total) = 0.81204E+01 rms(broyden)= 0.81148E+01
rms(prec ) = 0.84325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -76147.76567954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05017191
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08167501
eigenvalues EBANDS = -7121.16777028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.34299864 eV
energy without entropy = -955.42467365 energy(sigma->0) = -955.37022364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080315E+03 (-0.4705575E+02)
number of electron 560.0000354 magnetization
augmentation part 42.2512137 magnetization
Broyden mixing:
rms(total) = 0.37598E+01 rms(broyden)= 0.37575E+01
rms(prec ) = 0.37934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77470.20362644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85785147
PAW double counting = 45878.28709455 -45481.65009257
entropy T*S EENTRO = 0.11480246
eigenvalues EBANDS = -5750.83341498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.31152667 eV
energy without entropy = -847.42632912 energy(sigma->0) = -847.34979415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5012720E+00 (-0.1469602E+01)
number of electron 560.0000351 magnetization
augmentation part 41.5656593 magnetization
Broyden mixing:
rms(total) = 0.14683E+01 rms(broyden)= 0.14681E+01
rms(prec ) = 0.14967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
1.2822 1.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77689.08011361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98886872
PAW double counting = 65465.59697339 -65068.64926941
entropy T*S EENTRO = 0.01930041
eigenvalues EBANDS = -5542.80187298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81025464 eV
energy without entropy = -846.82955504 energy(sigma->0) = -846.81668810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3507899E+00 (-0.1084615E+00)
number of electron 560.0000353 magnetization
augmentation part 41.7693622 magnetization
Broyden mixing:
rms(total) = 0.58884E+00 rms(broyden)= 0.58882E+00
rms(prec ) = 0.60705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
1.0945 1.0945 2.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77795.25638183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04503962
PAW double counting = 75718.34478624 -75321.41779453
entropy T*S EENTRO = 0.01830199
eigenvalues EBANDS = -5440.30927505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45946471 eV
energy without entropy = -846.47776670 energy(sigma->0) = -846.46556537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.8819809E-01 (-0.4916876E-01)
number of electron 560.0000351 magnetization
augmentation part 41.7056835 magnetization
Broyden mixing:
rms(total) = 0.11042E+00 rms(broyden)= 0.11021E+00
rms(prec ) = 0.12903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.5119 1.2572 0.9668 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77928.71562837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84620644
PAW double counting = 83376.53097016 -82980.15956059
entropy T*S EENTRO = 0.06652809
eigenvalues EBANDS = -5312.05564119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37126661 eV
energy without entropy = -846.43779470 energy(sigma->0) = -846.39344264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.4323111E-03 (-0.9353797E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6727114 magnetization
Broyden mixing:
rms(total) = 0.13898E+00 rms(broyden)= 0.13845E+00
rms(prec ) = 0.15402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
2.5147 1.3338 1.0110 1.0110 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77953.67539297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31516526
PAW double counting = 83002.29615803 -82605.91209942
entropy T*S EENTRO = 0.10590880
eigenvalues EBANDS = -5287.61729746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37169893 eV
energy without entropy = -846.47760772 energy(sigma->0) = -846.40700186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.2993831E-01 (-0.4254232E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6711916 magnetization
Broyden mixing:
rms(total) = 0.10666E+00 rms(broyden)= 0.10651E+00
rms(prec ) = 0.12053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.5305 1.3239 1.0307 0.9611 0.4239 0.4239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77957.68666289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38993814
PAW double counting = 82883.00612070 -82486.59482869
entropy T*S EENTRO = 0.11449697
eigenvalues EBANDS = -5283.68668369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34176062 eV
energy without entropy = -846.45625759 energy(sigma->0) = -846.37992627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.4730596E-03 (-0.6398862E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6714763 magnetization
Broyden mixing:
rms(total) = 0.79620E-01 rms(broyden)= 0.79081E-01
rms(prec ) = 0.98079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.5625 1.4309 1.0276 0.7363 0.7363 0.6320 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77963.48886118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43363877
PAW double counting = 82852.01368086 -82455.58558048
entropy T*S EENTRO = 0.11321906
eigenvalues EBANDS = -5277.94324343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34128756 eV
energy without entropy = -846.45450662 energy(sigma->0) = -846.37902724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.1043051E-01 (-0.1786466E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6750423 magnetization
Broyden mixing:
rms(total) = 0.79828E-01 rms(broyden)= 0.79446E-01
rms(prec ) = 0.96821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.5956 2.0671 1.0532 1.0532 0.9386 0.4832 0.4832 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77976.15045094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55946541
PAW double counting = 82695.56737153 -82299.08116661
entropy T*S EENTRO = 0.12056793
eigenvalues EBANDS = -5265.46250320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33085705 eV
energy without entropy = -846.45142497 energy(sigma->0) = -846.37104635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.8413876E-03 (-0.7027607E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6779966 magnetization
Broyden mixing:
rms(total) = 0.90668E-01 rms(broyden)= 0.89823E-01
rms(prec ) = 0.10888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
2.5743 2.3032 1.0612 1.0612 0.8480 0.5136 0.5136 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -77994.40101337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68554058
PAW double counting = 82438.65902730 -82042.10862068
entropy T*S EENTRO = 0.13616219
eigenvalues EBANDS = -5247.41697052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33001566 eV
energy without entropy = -846.46617785 energy(sigma->0) = -846.37540305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.5274845E-02 (-0.1435107E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6756222 magnetization
Broyden mixing:
rms(total) = 0.73720E-01 rms(broyden)= 0.73618E-01
rms(prec ) = 0.88613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
2.5367 2.4259 1.0652 1.0652 0.8298 0.8298 0.3641 0.3641 0.3844 0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78001.34160485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72787719
PAW double counting = 82362.98615516 -81966.42085149
entropy T*S EENTRO = 0.13968559
eigenvalues EBANDS = -5240.53186125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32474081 eV
energy without entropy = -846.46442640 energy(sigma->0) = -846.37130268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.5374837E-02 (-0.8948036E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6743904 magnetization
Broyden mixing:
rms(total) = 0.39833E-01 rms(broyden)= 0.39734E-01
rms(prec ) = 0.48817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0233
2.5413 2.2939 1.1171 1.1171 1.0487 1.0487 0.5943 0.4266 0.4266 0.3541
0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78006.28194775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75226522
PAW double counting = 82339.79948413 -81943.22546827
entropy T*S EENTRO = 0.13964853
eigenvalues EBANDS = -5235.61920669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31936598 eV
energy without entropy = -846.45901451 energy(sigma->0) = -846.36591549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4435391E-03 (-0.9287228E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6748037 magnetization
Broyden mixing:
rms(total) = 0.16668E-01 rms(broyden)= 0.16143E-01
rms(prec ) = 0.23468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
2.6109 2.6109 1.2950 1.2950 1.1132 1.1132 0.7310 0.4233 0.4233 0.4314
0.3812 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78013.11178511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77546051
PAW double counting = 82366.81486240 -81970.23530885
entropy T*S EENTRO = 0.13774736
eigenvalues EBANDS = -5228.81664467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31980951 eV
energy without entropy = -846.45755687 energy(sigma->0) = -846.36572530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1942977E-02 (-0.2915625E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6746749 magnetization
Broyden mixing:
rms(total) = 0.12994E-01 rms(broyden)= 0.12967E-01
rms(prec ) = 0.17459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.8194 2.6118 1.6971 1.2119 1.0961 1.0961 0.7110 0.7110 0.4252 0.4252
0.4620 0.3690 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78025.02119522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82558911
PAW double counting = 82350.53099322 -81953.93709157
entropy T*S EENTRO = 0.14132206
eigenvalues EBANDS = -5216.97722893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32175249 eV
energy without entropy = -846.46307455 energy(sigma->0) = -846.36885984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2110381E-02 (-0.1913493E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6740732 magnetization
Broyden mixing:
rms(total) = 0.17263E-01 rms(broyden)= 0.17240E-01
rms(prec ) = 0.20993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
3.1225 2.6334 1.6858 1.3868 1.1195 1.1195 0.8417 0.8417 0.4234 0.4234
0.5075 0.4953 0.3654 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78031.48465743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84897131
PAW double counting = 82360.01902386 -81963.42471507
entropy T*S EENTRO = 0.14255924
eigenvalues EBANDS = -5210.54090362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32386287 eV
energy without entropy = -846.46642211 energy(sigma->0) = -846.37138262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2295549E-02 (-0.8084681E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6735143 magnetization
Broyden mixing:
rms(total) = 0.65415E-02 rms(broyden)= 0.64755E-02
rms(prec ) = 0.88774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
3.6951 2.6736 1.9780 1.9780 1.0822 1.0822 0.9873 0.9873 0.6413 0.6413
0.4232 0.4232 0.4220 0.3734 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78037.31148563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86656534
PAW double counting = 82367.20950171 -81970.61569244
entropy T*S EENTRO = 0.14403866
eigenvalues EBANDS = -5204.73494491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32615842 eV
energy without entropy = -846.47019708 energy(sigma->0) = -846.37417131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3350263E-02 (-0.7384386E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6729208 magnetization
Broyden mixing:
rms(total) = 0.57519E-02 rms(broyden)= 0.56947E-02
rms(prec ) = 0.71200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
4.4076 2.6064 2.0194 2.0194 1.1131 1.1131 0.9959 0.9959 0.7279 0.7279
0.7011 0.4231 0.4231 0.4325 0.3715 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78043.19588862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88105687
PAW double counting = 82380.30403963 -81983.71238100
entropy T*S EENTRO = 0.14447288
eigenvalues EBANDS = -5198.86666728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32950868 eV
energy without entropy = -846.47398156 energy(sigma->0) = -846.37766631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1287447E-02 (-0.2198790E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6731133 magnetization
Broyden mixing:
rms(total) = 0.32938E-02 rms(broyden)= 0.32891E-02
rms(prec ) = 0.40008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
4.9151 2.5358 2.1898 1.6896 1.6896 1.0669 1.0669 0.9776 0.9776 0.6696
0.6696 0.6651 0.4231 0.4231 0.4318 0.3717 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78045.53251141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88394261
PAW double counting = 82384.10967863 -81987.51698632
entropy T*S EENTRO = 0.14470271
eigenvalues EBANDS = -5196.53548120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33079613 eV
energy without entropy = -846.47549884 energy(sigma->0) = -846.37903037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.9647888E-03 (-0.7992919E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6734265 magnetization
Broyden mixing:
rms(total) = 0.28234E-02 rms(broyden)= 0.28219E-02
rms(prec ) = 0.34641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
5.8943 2.7758 2.4660 1.8019 1.8019 1.1134 1.1134 0.9643 0.9643 0.9597
0.7041 0.7041 0.6658 0.4231 0.4231 0.4316 0.3718 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78046.89095721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88256173
PAW double counting = 82392.71125075 -81996.11930719
entropy T*S EENTRO = 0.14470895
eigenvalues EBANDS = -5195.17587679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33176092 eV
energy without entropy = -846.47646987 energy(sigma->0) = -846.37999724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6305483E-03 (-0.6287720E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6732271 magnetization
Broyden mixing:
rms(total) = 0.14576E-02 rms(broyden)= 0.14323E-02
rms(prec ) = 0.17563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
6.5452 2.8131 2.5233 2.0949 2.0949 1.0909 1.0909 0.9927 0.9927 0.9439
0.9439 0.6929 0.6929 0.6588 0.4231 0.4231 0.4316 0.3718 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78047.81568651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88339472
PAW double counting = 82396.56850781 -81999.97792047
entropy T*S EENTRO = 0.14445884
eigenvalues EBANDS = -5194.25100469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33239147 eV
energy without entropy = -846.47685031 energy(sigma->0) = -846.38054441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.2815162E-03 (-0.2416388E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6731571 magnetization
Broyden mixing:
rms(total) = 0.74351E-03 rms(broyden)= 0.74190E-03
rms(prec ) = 0.94477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
7.1187 3.1219 2.5400 2.0849 2.0849 1.1018 1.1018 1.1721 1.0878 0.8655
0.8655 0.8942 0.4231 0.4231 0.7019 0.7019 0.6731 0.4316 0.3718 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78048.27655164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88457161
PAW double counting = 82396.73174525 -82000.14119578
entropy T*S EENTRO = 0.14456685
eigenvalues EBANDS = -5193.79166812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33267298 eV
energy without entropy = -846.47723984 energy(sigma->0) = -846.38086194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1421550E-03 (-0.7713340E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6731491 magnetization
Broyden mixing:
rms(total) = 0.89806E-03 rms(broyden)= 0.89595E-03
rms(prec ) = 0.10466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
7.5922 3.2265 2.5702 2.2667 1.8580 1.8580 1.1134 1.1134 1.0082 1.0082
0.9817 0.8491 0.8491 0.4231 0.4231 0.6809 0.6809 0.6410 0.2875 0.3718
0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78048.32152757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88376077
PAW double counting = 82396.27729030 -81999.68691922
entropy T*S EENTRO = 0.14445940
eigenvalues EBANDS = -5193.74573767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33281514 eV
energy without entropy = -846.47727454 energy(sigma->0) = -846.38096827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6780369E-04 (-0.1152096E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6731456 magnetization
Broyden mixing:
rms(total) = 0.72040E-03 rms(broyden)= 0.71127E-03
rms(prec ) = 0.86320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
7.7254 3.6090 2.5926 2.0990 2.0990 2.1575 1.1419 1.1419 1.0717 1.0717
0.9153 0.9153 0.9579 0.4231 0.4231 0.6854 0.6854 0.6759 0.6759 0.2875
0.4317 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78048.38523115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88382260
PAW double counting = 82394.30750820 -81997.71678591
entropy T*S EENTRO = 0.14450998
eigenvalues EBANDS = -5193.68256550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33288294 eV
energy without entropy = -846.47739293 energy(sigma->0) = -846.38105294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2650254E-04 (-0.6275063E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6731496 magnetization
Broyden mixing:
rms(total) = 0.49349E-03 rms(broyden)= 0.48793E-03
rms(prec ) = 0.56614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
7.9540 4.1536 2.7495 2.5222 1.8628 1.8628 1.5701 1.1397 1.1397 1.0752
1.0752 0.9050 0.9050 0.4231 0.4231 0.7778 0.7778 0.6930 0.6930 0.2875
0.3718 0.4317 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78048.33132798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88350011
PAW double counting = 82394.17515922 -81997.58442506
entropy T*S EENTRO = 0.14439553
eigenvalues EBANDS = -5193.73607011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33290945 eV
energy without entropy = -846.47730498 energy(sigma->0) = -846.38104129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9475792E-05 (-0.2204577E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6731496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.39868785
-Hartree energ DENC = -78048.34406970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88363642
PAW double counting = 82393.76970533 -81997.17883599
entropy T*S EENTRO = 0.14440575
eigenvalues EBANDS = -5193.72361956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33291892 eV
energy without entropy = -846.47732467 energy(sigma->0) = -846.38105417
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.1035 2 -90.1143 3 -90.1184 4 -89.9104 5 -89.9533
6 -90.1011 7 -90.2423 8 -90.0343 9 -90.0614 10 -89.6730
11 -89.9101 12 -90.2449 13 -90.0987 14 -90.0678 15 -90.2316
16 -90.0734 17 -90.9874 18 -89.9137 19 -90.1897 20 -90.0674
21 -90.2631 22 -90.0164 23 -89.9909 24 -90.5296 25 -89.9150
26 -90.3566 27 -90.0784 28 -91.1054 29 -90.5917 30 -90.4832
31 -90.3087 32 -75.4634 33 -76.1153 34 -75.9859 35 -76.0250
36 -76.4570 37 -75.9432 38 -75.9769 39 -75.6008 40 -75.9796
41 -76.1026 42 -76.0005 43 -75.7008 44 -75.9783 45 -76.2292
46 -75.9513 47 -76.5418 48 -75.4450 49 -75.9169 50 -75.9375
51 -75.9058 52 -76.4442 53 -76.0522 54 -75.9975 55 -76.1248
56 -75.9864 57 -76.1249 58 -75.9963 59 -76.1667 60 -75.9306
61 -75.8975 62 -76.3369 63 -75.4520 64 -76.2858 65 -75.9455
66 -76.7272 67 -76.4884 68 -76.2108 69 -75.9400 70 -76.3839
71 -75.9979 72 -76.2025 73 -75.9916 74 -76.3411 75 -76.0229
76 -76.4797 77 -76.0711 78 -76.1416 79 -75.4488 80 -75.8832
81 -75.9223 82 -76.3526 83 -76.4941 84 -76.0019 85 -75.9738
86 -76.7461 87 -76.0071 88 -76.3593 89 -76.0035 90 -76.2659
91 -75.9460 92 -75.9606 93 -75.9624 94 -76.0376 95 -76.2388
96 -76.2721 97 -76.1135 98 -76.1732 99 -75.7400 100 -75.7508
101 -76.1249 102 -38.9429 103 -40.6868 104 -38.9560 105 -40.6673
106 -38.9248 107 -40.7115 108 -38.9424 109 -40.7196 110 -40.2028
111 -40.2279 112 -40.3960 113 -40.0502 114 -39.9314 115 -40.0424
116 -40.1838 117 -39.8508
E-fermi : -2.2951 XC(G=0): -6.1300 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2049 2.00000
2 -21.6881 2.00000
3 -21.6230 2.00000
4 -21.5166 2.00000
5 -21.4957 2.00000
6 -21.4001 2.00000
7 -21.3762 2.00000
8 -21.3367 2.00000
9 -21.3037 2.00000
10 -21.2776 2.00000
11 -21.2689 2.00000
12 -21.2490 2.00000
13 -21.2083 2.00000
14 -21.0969 2.00000
15 -21.0705 2.00000
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19 -20.8574 2.00000
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22 -20.7595 2.00000
23 -20.7387 2.00000
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28 -20.4123 2.00000
29 -20.3530 2.00000
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37 -20.0894 2.00000
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56 -19.6613 2.00000
57 -19.6598 2.00000
58 -19.6547 2.00000
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63 -19.6084 2.00000
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91 -9.5520 2.00000
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93 -9.0244 2.00000
94 -8.8918 2.00000
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100 -8.6256 2.00000
101 -8.5645 2.00000
102 -8.5067 2.00000
103 -8.4554 2.00000
104 -8.3083 2.00000
105 -8.2688 2.00000
106 -8.2614 2.00000
107 -8.1712 2.00000
108 -8.1246 2.00000
109 -8.0158 2.00000
110 -8.0050 2.00000
111 -7.9963 2.00000
112 -7.9760 2.00000
113 -7.9100 2.00000
114 -7.8839 2.00000
115 -7.8688 2.00000
116 -7.8278 2.00000
117 -7.8115 2.00000
118 -7.7947 2.00000
119 -7.7600 2.00000
120 -7.7174 2.00000
121 -7.6928 2.00000
122 -7.6609 2.00000
123 -7.6437 2.00000
124 -7.6031 2.00000
125 -7.5830 2.00000
126 -7.5356 2.00000
127 -7.5183 2.00000
128 -7.4798 2.00000
129 -7.4777 2.00000
130 -7.4561 2.00000
131 -7.3991 2.00000
132 -7.3836 2.00000
133 -7.3332 2.00000
134 -7.3320 2.00000
135 -7.3178 2.00000
136 -7.2414 2.00000
137 -7.1832 2.00000
138 -7.1704 2.00000
139 -6.9791 2.00000
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142 -6.3519 2.00000
143 -6.0500 2.00000
144 -5.8372 2.00000
145 -5.7273 2.00000
146 -5.6991 2.00000
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148 -5.5859 2.00000
149 -5.5123 2.00000
150 -5.4795 2.00000
151 -5.4355 2.00000
152 -5.4119 2.00000
153 -5.3777 2.00000
154 -5.3412 2.00000
155 -5.3238 2.00000
156 -5.2883 2.00000
157 -5.2753 2.00000
158 -5.2651 2.00000
159 -5.2381 2.00000
160 -5.2306 2.00000
161 -5.2162 2.00000
162 -5.1826 2.00000
163 -5.1431 2.00000
164 -5.1198 2.00000
165 -5.1010 2.00000
166 -5.0965 2.00000
167 -5.0632 2.00000
168 -4.9941 2.00000
169 -4.9843 2.00000
170 -4.9514 2.00000
171 -4.9134 2.00000
172 -4.9058 2.00000
173 -4.8804 2.00000
174 -4.8398 2.00000
175 -4.8220 2.00000
176 -4.8141 2.00000
177 -4.7890 2.00000
178 -4.7547 2.00000
179 -4.7088 2.00000
180 -4.6866 2.00000
181 -4.6722 2.00000
182 -4.6472 2.00000
183 -4.6410 2.00000
184 -4.6142 2.00000
185 -4.5825 2.00000
186 -4.5681 2.00000
187 -4.5550 2.00000
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190 -4.5147 2.00000
191 -4.4940 2.00000
192 -4.4483 2.00000
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194 -4.4072 2.00000
195 -4.3924 2.00000
196 -4.3804 2.00000
197 -4.3431 2.00000
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204 -4.1636 2.00000
205 -4.1401 2.00000
206 -4.1321 2.00000
207 -4.1082 2.00000
208 -4.0819 2.00000
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210 -4.0530 2.00000
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212 -4.0201 2.00000
213 -3.9755 2.00000
214 -3.9357 2.00000
215 -3.8991 2.00000
216 -3.8679 2.00000
217 -3.8608 2.00000
218 -3.8019 2.00000
219 -3.7975 2.00000
220 -3.7699 2.00000
221 -3.7596 2.00000
222 -3.7518 2.00000
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224 -3.6893 2.00000
225 -3.6599 2.00000
226 -3.6424 2.00000
227 -3.6190 2.00000
228 -3.6035 2.00000
229 -3.5949 2.00000
230 -3.5749 2.00000
231 -3.5567 2.00000
232 -3.5488 2.00000
233 -3.5369 2.00000
234 -3.5126 2.00000
235 -3.4731 2.00000
236 -3.4417 2.00000
237 -3.4113 2.00000
238 -3.4011 2.00000
239 -3.3850 2.00000
240 -3.3631 2.00000
241 -3.3557 2.00000
242 -3.3249 2.00000
243 -3.2916 2.00000
244 -3.2771 2.00000
245 -3.2418 2.00000
246 -3.2089 2.00000
247 -3.1771 2.00000
248 -3.1646 2.00000
249 -3.1551 2.00000
250 -3.1427 2.00000
251 -3.1253 2.00000
252 -3.1128 2.00000
253 -3.0762 2.00000
254 -3.0634 2.00000
255 -3.0356 2.00000
256 -3.0042 2.00001
257 -2.9887 2.00001
258 -2.9556 2.00003
259 -2.9522 2.00003
260 -2.9460 2.00004
261 -2.9320 2.00006
262 -2.8892 2.00022
263 -2.8778 2.00030
264 -2.8555 2.00054
265 -2.8480 2.00065
266 -2.7968 2.00223
267 -2.7616 2.00473
268 -2.7331 2.00824
269 -2.7019 2.01430
270 -2.6594 2.02721
271 -2.6561 2.02847
272 -2.5936 2.05597
273 -2.5408 2.07091
274 -2.5337 2.07059
275 -2.5062 2.05994
276 -2.4890 2.04338
277 -2.4490 1.96366
278 -2.4435 1.94747
279 -2.3993 1.76279
280 -2.3856 1.68631
281 2.6653 -0.00000
282 3.1225 0.00000
283 3.6549 0.00000
284 4.0400 0.00000
285 4.3811 0.00000
286 4.4046 0.00000
287 4.5174 0.00000
288 4.5812 0.00000
289 4.6516 0.00000
290 4.8332 0.00000
291 4.9428 0.00000
292 5.0395 0.00000
293 5.1143 0.00000
294 5.2964 0.00000
295 5.3042 0.00000
296 5.3868 0.00000
297 5.4009 0.00000
298 5.4360 0.00000
299 5.5403 0.00000
300 5.5564 0.00000
301 5.5864 0.00000
302 5.6725 0.00000
303 5.7744 0.00000
304 5.8350 0.00000
305 5.8523 0.00000
306 5.9502 0.00000
307 6.0124 0.00000
308 6.0899 0.00000
309 6.1604 0.00000
310 6.2164 0.00000
311 6.2431 0.00000
312 6.2853 0.00000
313 6.3348 0.00000
314 6.3825 0.00000
315 6.4126 0.00000
316 6.4515 0.00000
317 6.4896 0.00000
318 6.4966 0.00000
319 6.5442 0.00000
320 6.5613 0.00000
321 6.6038 0.00000
322 6.6171 0.00000
323 6.6493 0.00000
324 6.6840 0.00000
325 6.7020 0.00000
326 6.7438 0.00000
327 6.7930 0.00000
328 6.8028 0.00000
329 6.8686 0.00000
330 6.8805 0.00000
331 6.9150 0.00000
332 6.9336 0.00000
333 6.9439 0.00000
334 6.9991 0.00000
335 7.0313 0.00000
336 7.0524 0.00000
337 7.0903 0.00000
338 7.1057 0.00000
339 7.1722 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1861 2.00000
2 -21.7244 2.00000
3 -21.5896 2.00000
4 -21.5238 2.00000
5 -21.4503 2.00000
6 -21.4457 2.00000
7 -21.4072 2.00000
8 -21.3443 2.00000
9 -21.2858 2.00000
10 -21.2469 2.00000
11 -21.2222 2.00000
12 -21.2053 2.00000
13 -21.1619 2.00000
14 -21.1550 2.00000
15 -21.1311 2.00000
16 -21.1185 2.00000
17 -21.0377 2.00000
18 -21.0008 2.00000
19 -20.8091 2.00000
20 -20.7621 2.00000
21 -20.7363 2.00000
22 -20.7290 2.00000
23 -20.6656 2.00000
24 -20.6178 2.00000
25 -20.5089 2.00000
26 -20.4837 2.00000
27 -20.4518 2.00000
28 -20.4319 2.00000
29 -20.4240 2.00000
30 -20.3724 2.00000
31 -20.2627 2.00000
32 -20.2412 2.00000
33 -20.2168 2.00000
34 -20.1658 2.00000
35 -20.1598 2.00000
36 -20.1429 2.00000
37 -20.1069 2.00000
38 -20.0560 2.00000
39 -20.0360 2.00000
40 -20.0271 2.00000
41 -19.9744 2.00000
42 -19.9386 2.00000
43 -19.9022 2.00000
44 -19.8881 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57481.34077 57432.49417-68873.62481 -2.25938 303.96821 -140.80885
Hartree 67584.84032 67208.65285-56745.04645 27.14294 301.48575 -33.06830
E(xc) -2611.05513 -2609.33161 -2610.72979 0.78347 -0.16440 -0.32344
Local ************************117729.15558 -1.04055 -609.91903 131.38466
n-local -803.43010 -795.11825 -778.88756 -9.40054 -0.75716 -4.42730
augment 337.06277 331.33550 328.74492 -0.30893 0.40705 3.11245
Kinetic 10558.99018 10466.93396 10424.43866 -6.46306 5.17246 46.71567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9330057 -25.4311654 -42.3522497 8.4539511 0.1928805 2.5848891
in kB -11.4756141 -18.3165842 -30.5038536 6.0888876 0.1389206 1.8617447
external PRESSURE = -20.0986840 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.156E+02 0.113E+03 -.344E+03 0.544E+01 -.128E+03 0.325E+03 0.101E+02 0.149E+02 0.190E+02 -.319E-03 -.727E-06 0.163E-02
-.574E+02 0.824E+02 0.855E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.105E-03 0.197E-03 -.961E-03
-.783E+02 -.451E+02 0.116E+03 0.964E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.397E-03 -.407E-03 0.140E-02
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.709E+01 0.124E+02 -.158E+02 -.489E-03 -.448E-03 0.135E-02
-.672E+02 -.107E+03 -.488E+03 0.766E+02 0.131E+03 0.482E+03 -.945E+01 -.242E+02 0.580E+01 -.843E-03 -.151E-03 0.223E-02
-.529E-01 0.701E+02 0.696E+03 0.471E+00 -.869E+02 -.699E+03 -.325E+00 0.168E+02 0.343E+01 0.133E-03 -.624E-03 0.339E-03
0.821E+01 0.626E+02 -.126E+03 -.124E+02 -.784E+02 0.112E+03 0.536E+01 0.155E+02 0.123E+02 -.669E-03 -.329E-03 0.172E-02
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.786E-03 -.343E-03 0.512E-03
-.751E+01 -.146E+03 -.322E+03 0.305E+00 0.167E+03 0.336E+03 0.722E+01 -.211E+02 -.138E+02 -.128E-03 -.152E-03 0.175E-02
-.311E+02 0.590E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.529E+01 0.152E+02 -.119E+02 -.796E-03 0.472E-04 0.175E-02
0.148E+02 0.211E+03 -.903E+03 -.213E+02 -.233E+03 0.918E+03 0.630E+01 0.222E+02 -.159E+02 0.115E-03 0.744E-03 0.132E-02
-.146E+02 -.616E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 -.829E-04 -.670E-04 0.129E-02
0.753E+02 0.128E+03 -.992E+03 -.872E+02 -.132E+03 0.102E+04 0.119E+02 0.371E+01 -.293E+02 0.664E-03 0.578E-03 0.149E-02
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.284E-03 -.367E-03 -.422E-03
0.447E+02 -.581E+02 -.111E+03 -.558E+02 0.703E+02 0.126E+03 0.109E+02 -.122E+02 -.153E+02 -.666E-05 0.321E-05 0.151E-02
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.535E-03 0.799E-04 0.114E-02
-.495E+01 0.483E+01 -.491E+03 0.540E+01 -.199E+02 0.480E+03 -.488E+00 0.151E+02 0.107E+02 -.620E-03 -.145E-03 0.192E-02
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.126E-03 -.193E-03 -.987E-03
-.608E+02 -.367E+02 0.808E+02 0.759E+02 0.487E+02 -.938E+02 -.151E+02 -.119E+02 0.129E+02 -.435E-03 0.502E-03 0.156E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.328E-03 0.459E-03 0.148E-02
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0.445E+01 0.490E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.158E+00 0.151E+02 0.361E+01 0.382E-03 0.259E-03 0.134E-03
0.466E+02 0.624E+02 -.182E+03 -.606E+02 -.758E+02 0.167E+03 0.131E+02 0.137E+02 0.175E+02 -.584E-03 0.401E-03 0.176E-02
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.325E-03 0.408E-03 0.742E-03
0.249E+02 0.152E+02 -.389E+03 -.351E+02 -.888E+01 0.402E+03 0.102E+02 -.631E+01 -.122E+02 -.132E-03 0.215E-03 0.145E-02
-.362E+02 0.228E+02 0.127E+03 0.459E+02 -.302E+02 -.113E+03 -.972E+01 0.740E+01 -.145E+02 -.849E-03 -.564E-05 0.175E-02
0.511E+02 -.114E+03 -.644E+03 -.690E+02 0.115E+03 0.625E+03 0.180E+02 -.117E+01 0.193E+02 0.259E-03 -.130E-02 0.348E-02
-.234E+02 -.527E+02 0.302E+03 0.290E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.206E-03 0.231E-03 0.136E-02
0.501E+02 -.141E+03 -.820E+03 -.240E+02 0.129E+03 0.817E+03 -.263E+02 0.127E+02 0.412E+01 0.123E-02 -.583E-03 0.238E-02
0.580E+02 0.101E+03 -.911E+03 -.663E+02 -.104E+03 0.924E+03 0.844E+01 0.301E+01 -.122E+02 0.201E-02 0.159E-02 0.264E-02
0.453E+00 -.753E+01 -.496E+03 -.207E+02 0.326E+02 0.488E+03 0.202E+02 -.251E+02 0.807E+01 0.754E-03 0.256E-03 0.192E-02
-.912E+02 -.171E+03 -.942E+03 0.120E+03 0.165E+03 0.968E+03 -.291E+02 0.578E+01 -.261E+02 -.997E-03 -.135E-02 0.610E-03
-.101E+03 0.690E+01 -.922E+03 0.123E+03 0.242E+02 0.933E+03 -.219E+02 -.311E+02 -.105E+02 -.493E-03 0.136E-03 0.178E-02
0.885E+02 -.152E+03 -.695E+03 -.100E+03 0.176E+03 0.669E+03 0.119E+02 -.234E+02 0.258E+02 -.312E-04 -.271E-03 0.186E-02
-.106E+03 0.946E+02 -.913E+03 0.983E+02 -.127E+03 0.931E+03 0.829E+01 0.323E+02 -.183E+02 -.336E-03 0.498E-03 -.138E-02
0.154E+03 -.130E+03 -.868E+03 -.184E+03 0.144E+03 0.853E+03 0.309E+02 -.139E+02 0.156E+02 0.199E-02 -.186E-02 -.533E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.875E-04 0.133E-03 -.221E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.567E-04 -.113E-03 -.317E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.149E-03 0.218E-03 -.179E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.269E-04 0.695E-04 -.320E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.518E-04 0.348E-03 -.133E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.582E-06 -.398E-04 -.264E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.732E-04 -.724E-04 -.830E-04
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.413E-04 0.125E-04 -.306E-03
-.298E+02 0.429E+02 -.297E+02 0.351E+02 -.463E+02 0.255E+02 -.534E+01 0.349E+01 0.435E+01 0.696E-04 0.101E-04 0.257E-03
0.462E+02 0.545E+02 -.941E+02 -.520E+02 -.591E+02 0.906E+02 0.577E+01 0.464E+01 0.343E+01 -.731E-04 0.244E-04 0.195E-03
0.494E+02 -.755E+02 -.144E+03 -.545E+02 0.820E+02 0.144E+03 0.515E+01 -.640E+01 0.633E+00 -.454E-04 -.161E-03 0.896E-04
-.252E+02 0.750E+02 -.160E+03 0.276E+02 -.828E+02 0.161E+03 -.238E+01 0.776E+01 -.346E+00 -.488E-04 0.105E-03 0.259E-03
0.288E+02 -.408E+01 -.197E+03 -.332E+02 0.146E+01 0.204E+03 0.434E+01 0.258E+01 -.653E+01 -.229E-04 -.754E-04 0.232E-03
-.800E+02 -.498E+02 -.153E+03 0.866E+02 0.548E+02 0.153E+03 -.659E+01 -.503E+01 -.424E+00 -.132E-02 -.107E-02 -.218E-03
-.113E+02 -.150E+02 -.195E+03 0.140E+02 0.149E+02 0.202E+03 -.272E+01 0.978E-02 -.758E+01 0.288E-03 -.356E-03 -.808E-03
0.485E+02 -.665E+02 -.200E+03 -.505E+02 0.696E+02 0.206E+03 0.220E+01 -.343E+01 -.657E+01 0.274E-03 -.272E-03 0.206E-03
-----------------------------------------------------------------------------------------------
-.960E+02 -.789E+02 0.533E+02 0.533E-12 -.483E-12 0.225E-11 0.960E+02 0.789E+02 -.533E+02 0.398E-02 -.382E-02 0.102E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.031965 0.056608 0.008473
3.59852 1.21201 7.19910 -0.068684 -0.053958 0.023657
2.95774 0.87357 14.27679 0.011193 0.025586 0.160212
0.93550 3.87752 3.50982 -0.018533 -0.008813 0.087620
0.86725 3.72603 10.84013 -0.135258 0.352387 -0.622600
3.38170 3.61775 5.35951 0.015511 0.013953 0.068596
3.33633 3.40841 12.58181 0.050762 0.034584 -0.012549
1.21249 6.15458 8.95201 -0.046610 -0.149936 0.104356
3.65594 6.08705 7.18763 0.012125 0.020977 0.117829
3.10022 5.80288 14.39480 -0.151553 -0.014304 -0.143390
1.06302 8.73520 3.43736 0.014833 -0.008082 0.092236
0.81718 8.54004 10.86348 0.306266 -0.105285 -0.037389
3.46113 8.49872 5.35635 -0.001917 -0.049348 0.091843
3.32831 8.19851 12.62582 -0.075564 -0.014488 -0.071370
6.04509 1.69179 9.06343 0.064113 -0.081175 -0.236595
8.42924 0.96791 7.22369 0.076835 -0.006368 -0.011144
7.90396 1.20480 14.46387 -0.141532 -0.009076 0.029358
5.77098 3.59982 3.48316 0.012947 0.023871 0.073890
5.80366 4.14238 10.80307 -0.208201 0.874660 -0.276910
8.20936 3.39079 5.37960 0.034778 0.000088 0.098787
8.12401 3.44608 12.55914 0.008963 0.028151 0.038960
6.11699 6.61877 9.02632 -0.050943 -0.072565 0.103012
8.49158 5.89577 7.15046 -0.000687 0.032864 0.087634
7.90239 6.40783 15.31051 0.184499 0.155715 0.016070
5.84218 8.47711 3.46119 0.000637 0.013753 0.082557
5.70641 9.01642 10.85556 0.377009 -0.679817 0.510073
8.30775 8.28976 5.30811 0.003884 -0.011982 0.120142
8.14684 8.33952 12.77455 -0.047316 -0.090614 0.106315
9.38612 3.77667 15.24591 0.042400 0.158644 0.017515
5.25943 2.20258 15.28338 -0.016538 -0.116638 -0.053210
5.78803 4.91805 16.84898 -0.036159 -0.028054 -0.015849
0.65333 0.17188 2.42458 -0.009633 -0.011694 -0.032828
0.74994 0.30361 10.27605 -0.113366 -0.005702 -0.051201
2.89341 2.36961 6.29161 -0.002744 0.038901 -0.018070
2.95750 1.84360 12.95681 -0.035530 -0.064124 -0.096298
1.46045 2.64167 2.52413 0.009327 0.007422 -0.042723
1.47769 2.71859 9.72552 -0.029715 -0.103871 -0.031568
4.03057 4.79419 6.27937 0.010449 -0.109922 -0.060418
3.45788 4.29773 13.94228 -0.063858 -0.119843 -0.118736
4.48867 3.03385 4.31613 0.055661 -0.022679 -0.048660
4.32554 3.67707 11.26406 -0.486982 -0.659824 1.251224
2.12600 4.26732 4.55778 -0.072823 0.018951 -0.052273
1.89039 3.96721 12.04264 -0.041907 -0.041649 -0.008435
2.56083 0.70821 8.35057 0.038250 -0.002032 -0.023280
1.47149 0.71087 14.93125 -0.019304 0.010233 -0.020620
0.09234 1.43359 7.87808 -0.022781 0.023406 -0.031330
8.73430 2.25391 15.42433 0.037310 -0.044291 0.019626
0.45069 5.09392 2.57366 0.007198 -0.002395 -0.018928
0.64666 5.15975 10.10701 -0.251700 0.125861 -0.355844
2.96019 7.25541 6.28748 -0.023538 0.084098 -0.068938
3.65800 6.71731 13.16515 -0.067803 0.018036 -0.168498
1.57142 7.45479 2.50207 0.003416 -0.012913 -0.034294
1.35941 7.60751 9.65855 -0.038427 0.100147 0.049829
4.06550 9.69238 6.28906 0.018427 -0.061931 -0.040123
3.64388 9.21008 13.85917 0.022479 0.006487 -0.006224
4.59993 7.91068 4.35144 0.057708 0.007622 -0.043904
4.24174 8.50351 11.33393 0.341634 0.198601 -0.384885
2.23129 9.13437 4.50555 -0.068680 0.022004 -0.053532
1.77733 8.43412 12.17749 0.007569 0.059437 0.011243
2.65578 5.64968 8.40041 0.027765 0.020986 -0.056533
0.23574 6.28246 7.66394 0.003994 0.045456 -0.057091
8.97643 5.25039 15.90324 0.006106 0.130514 -0.004948
5.39286 9.64919 2.45196 0.025899 -0.018722 -0.027800
5.56414 0.80571 10.34677 0.079687 -0.053680 0.262193
7.92117 1.92295 6.01240 -0.025546 0.062349 -0.024931
7.61875 1.95730 13.03061 -0.007907 0.015524 0.016878
6.29447 2.33133 2.54012 -0.008371 -0.006301 -0.032511
6.37552 3.18754 9.61375 0.064926 -0.053240 0.200427
8.52188 4.35878 6.64657 -0.009989 -0.109200 -0.088682
8.94765 4.18339 13.72847 -0.031622 -0.027281 -0.038451
9.45771 3.23266 4.35854 0.092462 -0.017052 -0.078141
9.17844 3.20512 11.41567 1.169249 -0.323339 -1.803466
6.93539 3.97313 4.56129 -0.069652 0.019518 -0.051166
6.83875 4.25879 12.05477 0.007934 0.015498 0.003245
7.34988 0.97375 8.43341 -0.103101 0.028905 0.072933
6.49006 1.05059 15.30086 -0.131872 0.099369 -0.003846
4.90850 1.83569 7.92020 0.044539 0.015771 0.060103
3.83040 1.46093 15.53866 0.013511 0.066747 -0.129980
5.35614 4.78866 2.48025 0.012698 0.009973 -0.046303
5.68422 5.66589 10.26642 -0.192982 0.032529 -0.316857
8.00619 6.80270 5.89388 -0.018043 0.076384 -0.068228
8.04743 6.99366 13.74736 -0.039867 0.036827 0.145028
6.33458 7.19421 2.52223 0.011726 0.002609 -0.030579
6.27448 8.11851 9.63065 -0.018358 0.124250 -0.052499
8.62408 9.22829 6.60010 0.002946 -0.070887 -0.058913
8.59423 9.53581 13.92723 -0.035352 0.004030 0.016540
9.55504 8.15649 4.28762 0.094121 -0.006342 -0.073549
9.08290 8.09782 11.38952 -0.919527 0.270985 1.981586
7.03777 8.88650 4.49301 -0.086561 0.049877 -0.075971
6.71149 8.84195 12.16733 -0.019962 0.033113 -0.006155
7.51958 6.08489 8.43223 -0.007741 -0.012588 -0.023124
6.44966 5.71467 15.55865 0.105359 0.033737 -0.064396
5.02470 6.66391 7.83341 -0.029927 0.017415 -0.077731
3.95467 5.93478 15.76769 -0.205102 0.466837 0.964536
5.33025 3.42755 16.33155 0.133310 -0.146744 0.026025
5.27514 2.69006 13.69709 0.043121 -0.063262 0.135514
8.11443 7.62966 16.39681 0.062991 -0.027728 -0.100895
1.16986 3.57762 15.76035 -0.009027 0.045966 -0.008852
1.57600 6.32133 14.65025 -0.091655 0.092274 -0.142328
6.99686 4.53247 17.94301 0.158087 0.001894 -0.073209
4.76273 5.71661 17.91110 0.276699 -0.109013 0.587013
0.96103 1.11568 2.52083 -0.000762 -0.003960 0.005298
1.90207 2.92574 1.70741 0.006610 -0.012087 0.018945
0.89076 5.98822 2.57460 -0.000966 -0.008871 0.010766
2.00258 7.70348 1.66802 0.000779 -0.009876 0.034734
5.72800 0.84158 2.53904 0.001404 -0.013678 -0.012466
6.67070 2.59686 1.68494 0.001234 -0.006024 0.023362
5.73064 5.71084 2.54542 0.005751 -0.007055 0.007966
6.72419 7.44694 1.66909 0.007762 -0.013340 0.030765
5.96899 2.23118 13.16639 -0.080706 0.065519 0.069784
0.79464 0.15562 14.49772 -0.031460 -0.014243 0.001329
7.49430 8.37277 16.29513 0.059531 0.030954 0.072043
1.43541 2.63456 15.78821 0.016335 0.016514 0.005684
1.08606 5.99978 15.42694 -0.023640 -0.040586 0.052064
7.75410 5.14040 17.97565 0.087562 -0.045345 -0.028684
5.11387 5.70359 18.82706 -0.071243 -0.084552 -0.406415
3.64160 6.38966 16.59348 0.200912 -0.377000 -0.818505
-----------------------------------------------------------------------------------
total drift: 0.022937 0.004468 0.036480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3329189211 eV
energy without entropy= -846.4773246667 energy(sigma->0) = -846.38105417
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.121
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 1.001 0.517 2.150
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.930 0.455 2.002
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.425 1.906
29 0.623 0.959 0.478 2.060
30 0.621 0.958 0.480 2.060
31 0.609 0.920 0.452 1.981
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.965 0.006 4.207
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.994 0.006 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.949 0.006 4.195
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.220
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.958 0.004 4.191
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.976 0.006 4.222
93 1.230 3.008 0.005 4.243
94 1.240 2.985 0.009 4.233
95 1.227 2.998 0.004 4.229
96 1.246 2.974 0.010 4.231
97 1.245 2.949 0.011 4.205
98 1.246 2.956 0.011 4.213
99 1.242 2.968 0.010 4.220
100 1.246 2.944 0.011 4.200
101 1.248 2.940 0.011 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.153 0.006 0.000 0.160
116 0.152 0.005 0.000 0.158
117 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 108.11 239.27 16.09 363.47
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1080.112
User time (sec): 869.867
System time (sec): 210.245
Elapsed time (sec): 1080.681
Maximum memory used (kb): 945356.
Average memory used (kb): N/A
Minor page faults: 324607
Major page faults: 0
Voluntary context switches: 24416