./iterations/neb0_image07_iter45_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 10:41:34
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 1.63 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 0.341 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 0.657 0.653- 92 1.63 97 1.65 82 1.67 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 1.62 78 1.63 96 1.66 76 1.69
31 0.594 0.505 0.719- 95 1.64 92 1.65 101 1.68 100 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 0.376 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 0.183 0.865 0.520- 14 1.63 12 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 1.67
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 1.63
95 0.547 0.352 0.697- 30 1.62 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 0.695- 97 0.97
113 0.147 0.270 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.97
115 0.796 0.527 0.767- 100 0.97
116 0.524 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
0.303574780 0.089638150 0.609482800
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342412850 0.350042510 0.537167000
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318215140 0.595508030 0.614460230
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341440270 0.841300630 0.538962100
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811208360 0.123534660 0.617333280
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833713920 0.353633410 0.536114950
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.810977300 0.657419530 0.653388070
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836100170 0.855648910 0.545275570
0.963320460 0.387566310 0.650791740
0.539864730 0.225820590 0.652337710
0.593747520 0.504866430 0.719129390
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303547270 0.189249220 0.553063640
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355047080 0.441095790 0.595203170
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194049690 0.407139670 0.514035970
0.262802610 0.072679470 0.356440280
0.151168060 0.072876620 0.637264330
0.009476160 0.147120430 0.336272340
0.896274650 0.231345420 0.658366460
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375600100 0.689420690 0.562039480
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373883420 0.945130550 0.591588270
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182551980 0.865458120 0.519791300
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921211670 0.538730920 0.678767650
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781968690 0.200789780 0.556208220
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918216730 0.429332660 0.585999480
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701833580 0.437032820 0.514560890
0.754273190 0.099930330 0.359976310
0.666131480 0.107542840 0.653043390
0.503729170 0.188385610 0.338070050
0.393214380 0.149811330 0.663235150
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826021110 0.717702540 0.586746470
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.882230790 0.978716020 0.594424260
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688921870 0.907381080 0.519398370
0.771688900 0.624455430 0.359925960
0.661607220 0.586271760 0.664081840
0.515654500 0.683876040 0.334365410
0.405812740 0.609380070 0.673271200
0.546945050 0.351849490 0.697066180
0.541370550 0.275917910 0.584612430
0.832500360 0.782714910 0.699886450
0.120095050 0.367045600 0.672722270
0.161894080 0.648651590 0.625334180
0.717962780 0.464973740 0.766028240
0.489006470 0.586917280 0.764602300
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
0.612662410 0.228947850 0.561969490
0.081600370 0.016012250 0.618843220
0.768970750 0.859227890 0.695488590
0.147331280 0.270227460 0.673912210
0.111407440 0.615702040 0.658504900
0.795729140 0.527436890 0.767347420
0.524464370 0.585409690 0.803552780
0.373794670 0.655993800 0.708349770
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
0.30357478 0.08963815 0.60948280
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34241285 0.35004251 0.53716700
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31821514 0.59550803 0.61446023
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34144027 0.84130063 0.53896210
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81120836 0.12353466 0.61733328
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83371392 0.35363341 0.53611495
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81097730 0.65741953 0.65338807
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83610017 0.85564891 0.54527557
0.96332046 0.38756631 0.65079174
0.53986473 0.22582059 0.65233771
0.59374752 0.50486643 0.71912939
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30354727 0.18924922 0.55306364
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35504708 0.44109579 0.59520317
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19404969 0.40713967 0.51403597
0.26280261 0.07267947 0.35644028
0.15116806 0.07287662 0.63726433
0.00947616 0.14712043 0.33627234
0.89627465 0.23134542 0.65836646
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37560010 0.68942069 0.56203948
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37388342 0.94513055 0.59158827
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18255198 0.86545812 0.51979130
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92121167 0.53873092 0.67876765
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78196869 0.20078978 0.55620822
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91821673 0.42933266 0.58599948
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70183358 0.43703282 0.51456089
0.75427319 0.09993033 0.35997631
0.66613148 0.10754284 0.65304339
0.50372917 0.18838561 0.33807005
0.39321438 0.14981133 0.66323515
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82602111 0.71770254 0.58674647
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88223079 0.97871602 0.59442426
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68892187 0.90738108 0.51939837
0.77168890 0.62445543 0.35992596
0.66160722 0.58627176 0.66408184
0.51565450 0.68387604 0.33436541
0.40581274 0.60938007 0.67327120
0.54694505 0.35184949 0.69706618
0.54137055 0.27591791 0.58461243
0.83250036 0.78271491 0.69988645
0.12009505 0.36704560 0.67272227
0.16189408 0.64865159 0.62533418
0.71796278 0.46497374 0.76602824
0.48900647 0.58691728 0.76460230
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
0.61266241 0.22894785 0.56196949
0.08160037 0.01601225 0.61884322
0.76897075 0.85922789 0.69548859
0.14733128 0.27022746 0.67391221
0.11140744 0.61570204 0.65850490
0.79572914 0.52743689 0.76734742
0.52446437 0.58540969 0.80355278
0.37379467 0.65599380 0.70834977
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95812980 0.87346282 14.27876800
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33658038 3.41092623 12.58457658
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10079015 5.80282081 14.39537764
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32710325 8.19790255 12.62663161
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90467385 1.20376126 14.46268654
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12397522 3.44591711 12.55992949
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90242232 6.40610627 15.30736662
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14722761 8.33771679 12.77454157
9.38690282 3.77657015 15.24654063
5.26061469 2.20046809 15.28275912
5.78566583 4.91958005 16.84753323
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95786173 1.84410496 12.95699798
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.45969236 4.29817853 13.94422940
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89088228 3.96729923 12.04267021
2.56083273 0.70821201 8.35056882
1.47302995 0.71013311 14.92962480
0.09233874 1.43358855 7.87808077
8.73358700 2.25430380 15.42399875
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65996757 6.71793582 13.16728108
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64323969 9.20965452 13.85954068
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77884491 8.43330087 12.17750424
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97658130 5.24956648 15.90195130
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61975315 1.95655987 13.03066819
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94739765 4.18355483 13.72860830
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83889099 4.25858765 12.05496787
7.34987933 0.97375311 8.43340980
6.49099830 1.04793185 15.29929157
4.90849823 1.83568967 7.92019695
3.83160675 1.45980954 15.53806086
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04901402 6.99352321 13.74610854
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.59673913 9.53692209 13.92598135
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71307516 8.84181161 12.16829880
7.51958358 6.08489354 8.43223021
6.44691247 5.71281964 15.55789684
5.02470246 6.66390697 7.83340583
3.95436920 5.93799440 15.77318223
5.32960759 3.42853402 16.33064340
5.27528788 2.68863241 13.69611293
8.11214991 7.62702455 16.39671579
1.17024460 3.57660978 15.76032207
1.57754772 6.32066866 14.65012906
6.99605908 4.53085291 17.94626448
4.76503553 5.71910979 17.91285801
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
5.96997858 2.23094111 13.16564138
0.79514012 0.15602849 14.49806093
7.49309706 8.37259151 16.29368413
1.43564314 2.63318284 15.78819960
1.08558975 5.99959770 15.42724208
7.75383937 5.13951384 17.97716980
5.11054865 5.70441935 18.82537739
3.64237488 6.39221351 16.59499174
--------------------------------------------------------------------------------------------------------
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) : 0.4237585E+04 (-0.2386247E+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 = 46036.93662536
-Hartree energ DENC = -76144.25846844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05176913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02265644
eigenvalues EBANDS = -1928.18203869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.58514733 eV
energy without entropy = 4237.60780377 energy(sigma->0) = 4237.59269947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664558E+04 (-0.4567028E+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 = 46036.93662536
-Hartree energ DENC = -76144.25846844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05176913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01583192
eigenvalues EBANDS = -6592.77867675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.97300238 eV
energy without entropy = -426.98883430 energy(sigma->0) = -426.97827968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156288E+03 (-0.5133711E+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 = 46036.93662536
-Hartree energ DENC = -76144.25846844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05176913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05716512
eigenvalues EBANDS = -7108.44882045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60181287 eV
energy without entropy = -942.65897799 energy(sigma->0) = -942.62086791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234120E+02 (-0.1229425E+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 = 46036.93662536
-Hartree energ DENC = -76144.25846844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05176913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06153110
eigenvalues EBANDS = -7120.79438348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.94300993 eV
energy without entropy = -955.00454102 energy(sigma->0) = -954.96352029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4057380E+00 (-0.4051961E+00)
number of electron 560.0000415 magnetization
augmentation part 51.8899517 magnetization
Broyden mixing:
rms(total) = 0.81196E+01 rms(broyden)= 0.81140E+01
rms(prec ) = 0.84317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -76144.25846844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05176913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05994477
eigenvalues EBANDS = -7121.19853518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.34874795 eV
energy without entropy = -955.40869272 energy(sigma->0) = -955.36872954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080712E+03 (-0.4705861E+02)
number of electron 560.0000359 magnetization
augmentation part 42.2515153 magnetization
Broyden mixing:
rms(total) = 0.37583E+01 rms(broyden)= 0.37560E+01
rms(prec ) = 0.37915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77464.69942000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86722605
PAW double counting = 45875.31137166 -45478.67554569
entropy T*S EENTRO = 0.11820682
eigenvalues EBANDS = -5752.85313718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.27750199 eV
energy without entropy = -847.39570881 energy(sigma->0) = -847.31690427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4695630E+00 (-0.1466909E+01)
number of electron 560.0000357 magnetization
augmentation part 41.5662464 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.2774 1.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77684.19941744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99520089
PAW double counting = 65471.17630475 -65074.22836015
entropy T*S EENTRO = 0.05752847
eigenvalues EBANDS = -5544.26299187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80793900 eV
energy without entropy = -846.86546747 energy(sigma->0) = -846.82711516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.3466329E+00 (-0.9400276E-01)
number of electron 560.0000359 magnetization
augmentation part 41.7694857 magnetization
Broyden mixing:
rms(total) = 0.60899E+00 rms(broyden)= 0.60889E+00
rms(prec ) = 0.62806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
1.0711 1.0711 2.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77793.99552601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97302446
PAW double counting = 75497.24117986 -75100.33302909
entropy T*S EENTRO = 0.08165092
eigenvalues EBANDS = -5438.08240259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46130609 eV
energy without entropy = -846.54295702 energy(sigma->0) = -846.48852307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.7940555E-01 (-0.5574558E-01)
number of electron 560.0000358 magnetization
augmentation part 41.7216128 magnetization
Broyden mixing:
rms(total) = 0.14788E+00 rms(broyden)= 0.14754E+00
rms(prec ) = 0.16774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
2.5394 1.1085 1.1085 0.6730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77913.86631308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26089571
PAW double counting = 82700.69168354 -82304.27626454
entropy T*S EENTRO = 0.05885031
eigenvalues EBANDS = -5322.90454883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38190054 eV
energy without entropy = -846.44075085 energy(sigma->0) = -846.40151731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.1947827E-01 (-0.1001314E-01)
number of electron 560.0000359 magnetization
augmentation part 41.6924334 magnetization
Broyden mixing:
rms(total) = 0.14329E+00 rms(broyden)= 0.14259E+00
rms(prec ) = 0.16024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
2.5365 1.1241 1.1241 0.7329 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77946.44568313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23934914
PAW double counting = 83313.32601488 -82916.96356786
entropy T*S EENTRO = 0.09931583
eigenvalues EBANDS = -5291.27164748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36242227 eV
energy without entropy = -846.46173810 energy(sigma->0) = -846.39552755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2132973E-01 (-0.2678524E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6803782 magnetization
Broyden mixing:
rms(total) = 0.10452E+00 rms(broyden)= 0.10428E+00
rms(prec ) = 0.11744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.5385 1.3204 1.0556 0.9108 0.3608 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77951.88607963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33350688
PAW double counting = 83165.78616640 -82769.40658720
entropy T*S EENTRO = 0.10844724
eigenvalues EBANDS = -5285.93034258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34109254 eV
energy without entropy = -846.44953978 energy(sigma->0) = -846.37724162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) : 0.1107373E-02 (-0.1356824E-01)
number of electron 560.0000358 magnetization
augmentation part 41.6721411 magnetization
Broyden mixing:
rms(total) = 0.11946E+00 rms(broyden)= 0.11865E+00
rms(prec ) = 0.13716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.5722 1.6453 1.0162 0.9953 0.9953 0.2853 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77961.25648435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49603189
PAW double counting = 82901.08738305 -82504.66258967
entropy T*S EENTRO = 0.10317605
eigenvalues EBANDS = -5276.76129849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33998517 eV
energy without entropy = -846.44316122 energy(sigma->0) = -846.37437719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) : 0.5926878E-02 (-0.2733338E-02)
number of electron 560.0000358 magnetization
augmentation part 41.6763086 magnetization
Broyden mixing:
rms(total) = 0.88003E-01 rms(broyden)= 0.87158E-01
rms(prec ) = 0.10487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
2.5587 1.8429 0.9923 0.9923 0.6657 0.6657 0.2739 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77979.26948279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62982255
PAW double counting = 82626.38920164 -82229.88745863
entropy T*S EENTRO = 0.11980181
eigenvalues EBANDS = -5258.96973921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33405829 eV
energy without entropy = -846.45386010 energy(sigma->0) = -846.37399223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) : 0.8210699E-02 (-0.5962002E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6736303 magnetization
Broyden mixing:
rms(total) = 0.44457E-01 rms(broyden)= 0.43761E-01
rms(prec ) = 0.56634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
2.4855 2.4464 1.0428 1.0428 0.8764 0.8764 0.2671 0.2671 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77984.10216603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67298811
PAW double counting = 82543.55611014 -82147.04360413
entropy T*S EENTRO = 0.11683496
eigenvalues EBANDS = -5254.17980699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32584759 eV
energy without entropy = -846.44268255 energy(sigma->0) = -846.36479258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.3948426E-02 (-0.7841433E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6748855 magnetization
Broyden mixing:
rms(total) = 0.20100E-01 rms(broyden)= 0.20010E-01
rms(prec ) = 0.29038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.5570 2.5570 1.0742 1.0742 0.9166 0.9166 0.5875 0.3247 0.2693 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -77998.95569275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75288435
PAW double counting = 82354.68727266 -81958.12440746
entropy T*S EENTRO = 0.12567546
eigenvalues EBANDS = -5239.46142778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32189917 eV
energy without entropy = -846.44757463 energy(sigma->0) = -846.36379099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.1491443E-03 (-0.6647116E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6758536 magnetization
Broyden mixing:
rms(total) = 0.21489E-01 rms(broyden)= 0.21423E-01
rms(prec ) = 0.28907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.7719 2.5891 1.1806 1.1806 0.8878 0.8878 0.8720 0.4535 0.2699 0.2699
0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78007.48168017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78381394
PAW double counting = 82313.44762916 -81916.86987853
entropy T*S EENTRO = 0.12971504
eigenvalues EBANDS = -5230.98514582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32175002 eV
energy without entropy = -846.45146506 energy(sigma->0) = -846.36498837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.3646163E-03 (-0.3472518E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6767009 magnetization
Broyden mixing:
rms(total) = 0.12733E-01 rms(broyden)= 0.12639E-01
rms(prec ) = 0.18192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.9535 2.5608 1.8130 1.0621 1.0621 1.0361 0.8892 0.8892 0.4724 0.2699
0.2699 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78018.08557079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82277321
PAW double counting = 82298.72221155 -81902.13135047
entropy T*S EENTRO = 0.13580905
eigenvalues EBANDS = -5220.43978355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32211464 eV
energy without entropy = -846.45792369 energy(sigma->0) = -846.36738432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.3291003E-02 (-0.3011062E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6760300 magnetization
Broyden mixing:
rms(total) = 0.11899E-01 rms(broyden)= 0.11838E-01
rms(prec ) = 0.15288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
3.5289 2.4801 2.4801 0.9951 0.9951 1.0437 1.0437 0.7918 0.7918 0.4741
0.2700 0.2700 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78029.28158647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86032744
PAW double counting = 82347.20439540 -81950.61531184
entropy T*S EENTRO = 0.13980788
eigenvalues EBANDS = -5209.28683441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32540564 eV
energy without entropy = -846.46521353 energy(sigma->0) = -846.37200827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2894138E-02 (-0.2659615E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6751383 magnetization
Broyden mixing:
rms(total) = 0.72982E-02 rms(broyden)= 0.72328E-02
rms(prec ) = 0.91247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
3.7618 2.5959 2.3812 1.0473 1.0473 1.0506 1.0506 0.9742 0.7214 0.5078
0.4946 0.2700 0.2700 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78036.72919644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88114767
PAW double counting = 82367.58713933 -81970.99831450
entropy T*S EENTRO = 0.14356957
eigenvalues EBANDS = -5201.86644176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32829978 eV
energy without entropy = -846.47186935 energy(sigma->0) = -846.37615630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1025261E-02 (-0.7350890E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6750731 magnetization
Broyden mixing:
rms(total) = 0.70793E-02 rms(broyden)= 0.70674E-02
rms(prec ) = 0.85073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
3.7342 2.6057 2.3869 1.1364 1.1364 1.0610 1.0610 1.0203 0.6682 0.5830
0.5830 0.4783 0.2700 0.2700 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78037.91503477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88164716
PAW double counting = 82368.20517253 -81971.61662348
entropy T*S EENTRO = 0.14286185
eigenvalues EBANDS = -5200.68114468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32932504 eV
energy without entropy = -846.47218689 energy(sigma->0) = -846.37694566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1037839E-02 (-0.1620817E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6748154 magnetization
Broyden mixing:
rms(total) = 0.62059E-02 rms(broyden)= 0.61989E-02
rms(prec ) = 0.77859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
4.7853 2.6217 2.4454 1.4076 1.4076 1.0331 1.0331 0.8435 0.8435 0.8243
0.8243 0.6351 0.4802 0.2700 0.2700 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78039.47895872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88514951
PAW double counting = 82374.63292045 -81978.04469738
entropy T*S EENTRO = 0.14267315
eigenvalues EBANDS = -5199.12124624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33036288 eV
energy without entropy = -846.47303603 energy(sigma->0) = -846.37792060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1791122E-02 (-0.3784738E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6747703 magnetization
Broyden mixing:
rms(total) = 0.49172E-02 rms(broyden)= 0.48613E-02
rms(prec ) = 0.58532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
5.4459 2.5998 2.3091 2.3091 1.0886 1.0886 1.1010 1.1010 0.9381 0.7132
0.7132 0.7451 0.6990 0.4820 0.2700 0.2700 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78042.54471984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88847132
PAW double counting = 82381.80123149 -81985.21220745
entropy T*S EENTRO = 0.14340149
eigenvalues EBANDS = -5196.06212737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33215400 eV
energy without entropy = -846.47555550 energy(sigma->0) = -846.37995450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.8738787E-03 (-0.1380672E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6747404 magnetization
Broyden mixing:
rms(total) = 0.17200E-02 rms(broyden)= 0.17004E-02
rms(prec ) = 0.21041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
6.1587 2.7423 2.4466 2.4466 0.9835 0.9835 1.1458 1.1458 1.0823 0.8980
0.8980 0.8231 0.6513 0.6513 0.4810 0.2700 0.2700 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78043.51995846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88872988
PAW double counting = 82381.77022200 -81985.18122036
entropy T*S EENTRO = 0.14296245
eigenvalues EBANDS = -5195.08755974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33302788 eV
energy without entropy = -846.47599033 energy(sigma->0) = -846.38068203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.5102580E-03 (-0.5224456E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6747837 magnetization
Broyden mixing:
rms(total) = 0.19166E-02 rms(broyden)= 0.19109E-02
rms(prec ) = 0.21776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
6.6986 2.9071 2.4962 2.1430 2.1430 1.0310 1.0310 1.1180 1.1180 0.9272
0.9272 0.7867 0.7867 0.6792 0.6792 0.4810 0.2700 0.2700 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78044.25803535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88840209
PAW double counting = 82382.11918904 -81985.53043011
entropy T*S EENTRO = 0.14293148
eigenvalues EBANDS = -5194.34939163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33353814 eV
energy without entropy = -846.47646961 energy(sigma->0) = -846.38118196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2264232E-03 (-0.1977191E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6746724 magnetization
Broyden mixing:
rms(total) = 0.80258E-03 rms(broyden)= 0.79721E-03
rms(prec ) = 0.97788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
6.9798 3.0537 2.5095 2.0875 2.0875 1.4455 1.0319 1.0319 1.0350 1.0350
0.9771 0.8321 0.8321 0.7246 0.6854 0.6854 0.4811 0.2700 0.2700 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78044.66423013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88959666
PAW double counting = 82381.64650500 -81985.05846367
entropy T*S EENTRO = 0.14311507
eigenvalues EBANDS = -5193.94408385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33376456 eV
energy without entropy = -846.47687963 energy(sigma->0) = -846.38146959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8540840E-04 (-0.7175139E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6746692 magnetization
Broyden mixing:
rms(total) = 0.57792E-03 rms(broyden)= 0.57263E-03
rms(prec ) = 0.67434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
7.6319 3.0659 2.5036 2.5036 2.4983 1.3525 1.0503 1.0503 1.1283 1.1283
0.9976 0.9976 0.9733 0.7619 0.7619 0.6887 0.6887 0.4811 0.2700 0.2700
0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78044.72623253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88950628
PAW double counting = 82380.50484493 -81983.91676517
entropy T*S EENTRO = 0.14305351
eigenvalues EBANDS = -5193.88205334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33384997 eV
energy without entropy = -846.47690348 energy(sigma->0) = -846.38153447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6208680E-04 (-0.4012351E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6746757 magnetization
Broyden mixing:
rms(total) = 0.24796E-03 rms(broyden)= 0.24661E-03
rms(prec ) = 0.29712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
7.9621 3.6455 2.5872 2.5101 2.5101 1.4745 1.4745 1.0252 1.0252 1.0555
1.0555 0.9343 0.9343 0.6885 0.6885 0.8334 0.7471 0.7471 0.2700 0.2700
0.4811 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78044.81093026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88956899
PAW double counting = 82379.80971081 -81983.22147312
entropy T*S EENTRO = 0.14297951
eigenvalues EBANDS = -5193.79756434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33391206 eV
energy without entropy = -846.47689156 energy(sigma->0) = -846.38157189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1807504E-04 (-0.2992166E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6747024 magnetization
Broyden mixing:
rms(total) = 0.16946E-03 rms(broyden)= 0.16907E-03
rms(prec ) = 0.19413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
7.9811 3.7578 2.5973 2.5720 2.5720 1.4993 1.4993 1.0160 1.0160 1.0679
1.0679 0.2700 0.2700 0.3053 0.8982 0.8982 0.6866 0.6866 0.4811 0.7763
0.7763 0.7056 0.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78044.82549567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88955135
PAW double counting = 82379.86012636 -81983.27183578
entropy T*S EENTRO = 0.14292363
eigenvalues EBANDS = -5193.78299638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33393013 eV
energy without entropy = -846.47685376 energy(sigma->0) = -846.38157134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3443049E-05 (-0.9581952E-07)
number of electron 560.0000357 magnetization
augmentation part 41.6747024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.93662536
-Hartree energ DENC = -78044.82879293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88963080
PAW double counting = 82380.05836452 -81983.47011229
entropy T*S EENTRO = 0.14291045
eigenvalues EBANDS = -5193.77973049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33393358 eV
energy without entropy = -846.47684403 energy(sigma->0) = -846.38157039
--------------------------------------------------------------------------------------------------------
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 -90.0987 2 -90.1099 3 -90.1173 4 -89.9061 5 -89.9518
6 -90.0967 7 -90.2446 8 -90.0315 9 -90.0578 10 -89.6885
11 -89.9061 12 -90.2509 13 -90.0946 14 -90.0673 15 -90.2285
16 -90.0683 17 -90.9890 18 -89.9095 19 -90.1865 20 -90.0626
21 -90.2652 22 -90.0145 23 -89.9868 24 -90.5533 25 -89.9108
26 -90.3590 27 -90.0738 28 -91.1100 29 -90.5996 30 -90.4991
31 -90.3149 32 -75.4592 33 -76.1148 34 -75.9813 35 -76.0112
36 -76.4531 37 -75.9345 38 -75.9728 39 -75.6263 40 -75.9752
41 -76.0934 42 -75.9960 43 -75.7014 44 -75.9730 45 -76.2421
46 -75.9446 47 -76.5437 48 -75.4408 49 -75.9148 50 -75.9338
51 -75.9134 52 -76.4404 53 -76.0507 54 -75.9934 55 -76.1200
56 -75.9821 57 -76.1178 58 -75.9921 59 -76.1756 60 -75.9268
61 -75.8932 62 -76.3544 63 -75.4478 64 -76.2844 65 -75.9405
66 -76.7325 67 -76.4844 68 -76.2078 69 -75.9349 70 -76.3886
71 -75.9931 72 -76.1985 73 -75.9870 74 -76.3414 75 -76.0189
76 -76.4913 77 -76.0672 78 -76.1599 79 -75.4448 80 -75.8819
81 -75.9178 82 -76.3838 83 -76.4901 84 -76.0022 85 -75.9685
86 -76.7488 87 -76.0026 88 -76.3648 89 -75.9990 90 -76.2669
91 -75.9429 92 -75.9677 93 -75.9597 94 -76.0390 95 -76.2392
96 -76.2767 97 -76.1181 98 -76.1868 99 -75.7459 100 -75.7480
101 -76.1295 102 -38.9388 103 -40.6832 104 -38.9521 105 -40.6638
106 -38.9207 107 -40.7077 108 -38.9384 109 -40.7158 110 -40.2078
111 -40.2487 112 -40.3839 113 -40.0604 114 -39.9267 115 -40.0265
116 -40.2455 117 -39.8925
E-fermi : -2.2908 XC(G=0): -6.1304 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2107 2.00000
2 -21.6868 2.00000
3 -21.6274 2.00000
4 -21.5191 2.00000
5 -21.4983 2.00000
6 -21.4047 2.00000
7 -21.3744 2.00000
8 -21.3325 2.00000
9 -21.3000 2.00000
10 -21.2766 2.00000
11 -21.2676 2.00000
12 -21.2450 2.00000
13 -21.2124 2.00000
14 -21.0929 2.00000
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22 -20.7552 2.00000
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27 -20.4541 2.00000
28 -20.4118 2.00000
29 -20.3551 2.00000
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31 -20.2941 2.00000
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35 -20.1777 2.00000
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37 -20.0934 2.00000
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45 -19.8752 2.00000
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52 -19.7235 2.00000
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56 -19.6616 2.00000
57 -19.6571 2.00000
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60 -19.6246 2.00000
61 -19.6193 2.00000
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63 -19.6042 2.00000
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65 -19.5742 2.00000
66 -19.5585 2.00000
67 -19.5505 2.00000
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82 -9.9524 2.00000
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93 -9.0308 2.00000
94 -8.8896 2.00000
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97 -8.7714 2.00000
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99 -8.7085 2.00000
100 -8.6261 2.00000
101 -8.5616 2.00000
102 -8.5035 2.00000
103 -8.4572 2.00000
104 -8.3117 2.00000
105 -8.2682 2.00000
106 -8.2641 2.00000
107 -8.1840 2.00000
108 -8.1288 2.00000
109 -8.0123 2.00000
110 -8.0013 2.00000
111 -7.9967 2.00000
112 -7.9721 2.00000
113 -7.9092 2.00000
114 -7.8841 2.00000
115 -7.8648 2.00000
116 -7.8276 2.00000
117 -7.8080 2.00000
118 -7.7910 2.00000
119 -7.7588 2.00000
120 -7.7144 2.00000
121 -7.6905 2.00000
122 -7.6600 2.00000
123 -7.6428 2.00000
124 -7.6002 2.00000
125 -7.5868 2.00000
126 -7.5332 2.00000
127 -7.5165 2.00000
128 -7.4805 2.00000
129 -7.4741 2.00000
130 -7.4545 2.00000
131 -7.3973 2.00000
132 -7.3877 2.00000
133 -7.3360 2.00000
134 -7.3283 2.00000
135 -7.3162 2.00000
136 -7.2415 2.00000
137 -7.1887 2.00000
138 -7.1704 2.00000
139 -6.9929 2.00000
140 -6.9020 2.00000
141 -6.7554 2.00000
142 -6.3606 2.00000
143 -6.0576 2.00000
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145 -5.7232 2.00000
146 -5.7027 2.00000
147 -5.6455 2.00000
148 -5.5872 2.00000
149 -5.5156 2.00000
150 -5.4831 2.00000
151 -5.4384 2.00000
152 -5.4097 2.00000
153 -5.3750 2.00000
154 -5.3392 2.00000
155 -5.3205 2.00000
156 -5.2885 2.00000
157 -5.2760 2.00000
158 -5.2626 2.00000
159 -5.2357 2.00000
160 -5.2284 2.00000
161 -5.2184 2.00000
162 -5.1865 2.00000
163 -5.1412 2.00000
164 -5.1202 2.00000
165 -5.1012 2.00000
166 -5.0935 2.00000
167 -5.0659 2.00000
168 -4.9933 2.00000
169 -4.9839 2.00000
170 -4.9485 2.00000
171 -4.9138 2.00000
172 -4.9031 2.00000
173 -4.8783 2.00000
174 -4.8429 2.00000
175 -4.8191 2.00000
176 -4.8141 2.00000
177 -4.7888 2.00000
178 -4.7521 2.00000
179 -4.7056 2.00000
180 -4.6879 2.00000
181 -4.6704 2.00000
182 -4.6471 2.00000
183 -4.6410 2.00000
184 -4.6157 2.00000
185 -4.5797 2.00000
186 -4.5683 2.00000
187 -4.5535 2.00000
188 -4.5339 2.00000
189 -4.5317 2.00000
190 -4.5117 2.00000
191 -4.4976 2.00000
192 -4.4504 2.00000
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194 -4.4052 2.00000
195 -4.3905 2.00000
196 -4.3827 2.00000
197 -4.3439 2.00000
198 -4.3423 2.00000
199 -4.3149 2.00000
200 -4.2766 2.00000
201 -4.2435 2.00000
202 -4.2137 2.00000
203 -4.1908 2.00000
204 -4.1620 2.00000
205 -4.1379 2.00000
206 -4.1308 2.00000
207 -4.1051 2.00000
208 -4.0814 2.00000
209 -4.0786 2.00000
210 -4.0525 2.00000
211 -4.0359 2.00000
212 -4.0188 2.00000
213 -3.9789 2.00000
214 -3.9396 2.00000
215 -3.9018 2.00000
216 -3.8676 2.00000
217 -3.8606 2.00000
218 -3.7988 2.00000
219 -3.7984 2.00000
220 -3.7665 2.00000
221 -3.7617 2.00000
222 -3.7494 2.00000
223 -3.7340 2.00000
224 -3.6909 2.00000
225 -3.6602 2.00000
226 -3.6427 2.00000
227 -3.6186 2.00000
228 -3.6026 2.00000
229 -3.5943 2.00000
230 -3.5762 2.00000
231 -3.5566 2.00000
232 -3.5478 2.00000
233 -3.5363 2.00000
234 -3.5179 2.00000
235 -3.4744 2.00000
236 -3.4440 2.00000
237 -3.4101 2.00000
238 -3.3999 2.00000
239 -3.3870 2.00000
240 -3.3602 2.00000
241 -3.3525 2.00000
242 -3.3259 2.00000
243 -3.2897 2.00000
244 -3.2742 2.00000
245 -3.2440 2.00000
246 -3.2147 2.00000
247 -3.1767 2.00000
248 -3.1685 2.00000
249 -3.1539 2.00000
250 -3.1401 2.00000
251 -3.1291 2.00000
252 -3.1119 2.00000
253 -3.0749 2.00000
254 -3.0627 2.00000
255 -3.0394 2.00000
256 -3.0049 2.00001
257 -2.9858 2.00001
258 -2.9537 2.00003
259 -2.9486 2.00003
260 -2.9449 2.00004
261 -2.9302 2.00006
262 -2.8898 2.00019
263 -2.8746 2.00029
264 -2.8572 2.00046
265 -2.8457 2.00062
266 -2.8010 2.00184
267 -2.7635 2.00417
268 -2.7309 2.00794
269 -2.7027 2.01314
270 -2.6573 2.02645
271 -2.6553 2.02718
272 -2.5933 2.05419
273 -2.5374 2.07090
274 -2.5310 2.07073
275 -2.5120 2.06584
276 -2.4876 2.04681
277 -2.4445 1.96306
278 -2.4387 1.94580
279 -2.3954 1.76499
280 -2.3815 1.68687
281 2.6598 -0.00000
282 3.1256 0.00000
283 3.6573 0.00000
284 4.0429 0.00000
285 4.3844 0.00000
286 4.4080 0.00000
287 4.5177 0.00000
288 4.5798 0.00000
289 4.6419 0.00000
290 4.8294 0.00000
291 4.9369 0.00000
292 5.0368 0.00000
293 5.1173 0.00000
294 5.2966 0.00000
295 5.3050 0.00000
296 5.3864 0.00000
297 5.4025 0.00000
298 5.4374 0.00000
299 5.5397 0.00000
300 5.5550 0.00000
301 5.5875 0.00000
302 5.6716 0.00000
303 5.7728 0.00000
304 5.8334 0.00000
305 5.8509 0.00000
306 5.9485 0.00000
307 6.0106 0.00000
308 6.0885 0.00000
309 6.1568 0.00000
310 6.2123 0.00000
311 6.2420 0.00000
312 6.2879 0.00000
313 6.3329 0.00000
314 6.3802 0.00000
315 6.4119 0.00000
316 6.4529 0.00000
317 6.4865 0.00000
318 6.4968 0.00000
319 6.5427 0.00000
320 6.5629 0.00000
321 6.6023 0.00000
322 6.6161 0.00000
323 6.6496 0.00000
324 6.6849 0.00000
325 6.7035 0.00000
326 6.7438 0.00000
327 6.7929 0.00000
328 6.8037 0.00000
329 6.8692 0.00000
330 6.8789 0.00000
331 6.9149 0.00000
332 6.9338 0.00000
333 6.9443 0.00000
334 7.0003 0.00000
335 7.0326 0.00000
336 7.0549 0.00000
337 7.0911 0.00000
338 7.1094 0.00000
339 7.1677 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1919 2.00000
2 -21.7296 2.00000
3 -21.5871 2.00000
4 -21.5225 2.00000
5 -21.4519 2.00000
6 -21.4470 2.00000
7 -21.4095 2.00000
8 -21.3455 2.00000
9 -21.2852 2.00000
10 -21.2428 2.00000
11 -21.2180 2.00000
12 -21.2104 2.00000
13 -21.1650 2.00000
14 -21.1522 2.00000
15 -21.1293 2.00000
16 -21.1144 2.00000
17 -21.0397 2.00000
18 -21.0052 2.00000
19 -20.8168 2.00000
20 -20.7579 2.00000
21 -20.7384 2.00000
22 -20.7248 2.00000
23 -20.6671 2.00000
24 -20.6207 2.00000
25 -20.5082 2.00000
26 -20.4805 2.00000
27 -20.4559 2.00000
28 -20.4343 2.00000
29 -20.4220 2.00000
30 -20.3709 2.00000
31 -20.2673 2.00000
32 -20.2465 2.00000
33 -20.2249 2.00000
34 -20.1619 2.00000
35 -20.1593 2.00000
36 -20.1387 2.00000
37 -20.1140 2.00000
38 -20.0598 2.00000
39 -20.0385 2.00000
40 -20.0294 2.00000
41 -19.9775 2.00000
42 -19.9506 2.00000
43 -19.9065 2.00000
44 -19.8909 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 57477.38400 57430.88116-68871.51710 -4.60972 303.93877 -141.06297
Hartree 67580.85965 67206.19786-56742.26021 26.06608 301.77826 -32.61744
E(xc) -2611.05733 -2609.33409 -2610.72685 0.78518 -0.16442 -0.31852
Local ************************117724.44678 2.26108 -610.23850 131.08312
n-local -803.53880 -795.15642 -779.15288 -9.48004 -0.81853 -4.53052
augment 337.08379 331.34754 328.76062 -0.29609 0.41777 3.12006
Kinetic 10559.02767 10466.87381 10424.50393 -6.31505 5.32971 46.78843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0012473 -25.4797029 -42.3485254 8.4114434 0.2430540 2.4621614
in kB -11.5247646 -18.3515429 -30.5011713 6.0582717 0.1750576 1.7733511
external PRESSURE = -20.1258262 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.574E+02 0.824E+02 0.855E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.218E-03 -.234E-03 0.113E-02
-.783E+02 -.451E+02 0.116E+03 0.964E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.553E-03 -.316E-03 -.562E-03
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-.673E+02 -.107E+03 -.488E+03 0.768E+02 0.131E+03 0.483E+03 -.946E+01 -.241E+02 0.576E+01 -.375E-03 -.279E-03 -.226E-03
-.542E-01 0.701E+02 0.696E+03 0.472E+00 -.869E+02 -.699E+03 -.325E+00 0.168E+02 0.342E+01 0.269E-03 -.310E-03 0.562E-03
0.818E+01 0.625E+02 -.126E+03 -.124E+02 -.783E+02 0.112E+03 0.538E+01 0.155E+02 0.123E+02 -.601E-03 -.514E-04 -.241E-03
0.553E+01 -.823E+02 0.642E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.529E-03 -.470E-03 0.748E-03
-.745E+01 -.146E+03 -.322E+03 0.241E+00 0.167E+03 0.336E+03 0.722E+01 -.211E+02 -.137E+02 -.184E-03 -.134E-03 -.721E-03
-.310E+02 0.590E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.529E+01 0.152E+02 -.119E+02 -.995E-03 0.519E-04 -.163E-03
0.149E+02 0.211E+03 -.903E+03 -.214E+02 -.233E+03 0.918E+03 0.630E+01 0.223E+02 -.158E+02 0.178E-04 0.292E-03 -.336E-03
-.146E+02 -.616E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 0.138E-03 -.176E-03 -.274E-03
0.750E+02 0.128E+03 -.993E+03 -.869E+02 -.131E+03 0.102E+04 0.119E+02 0.369E+01 -.293E+02 0.120E-03 0.348E-03 -.107E-03
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.939E-04 -.457E-03 0.174E-02
0.447E+02 -.580E+02 -.111E+03 -.559E+02 0.703E+02 0.126E+03 0.110E+02 -.122E+02 -.153E+02 0.934E-04 0.528E-04 -.785E-03
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.474E-03 0.177E-03 0.527E-03
-.511E+01 0.499E+01 -.491E+03 0.562E+01 -.201E+02 0.480E+03 -.562E+00 0.151E+02 0.107E+02 -.393E-03 -.160E-04 -.506E-03
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.253E-03 0.320E-03 0.129E-02
-.607E+02 -.367E+02 0.808E+02 0.758E+02 0.487E+02 -.938E+02 -.151E+02 -.119E+02 0.130E+02 -.593E-03 0.291E-03 -.510E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.465E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.519E-03 0.471E-03 0.175E-03
-.105E+03 0.604E+02 -.648E+03 0.123E+03 -.685E+02 0.656E+03 -.181E+02 0.799E+01 -.772E+01 -.370E-03 0.180E-03 -.472E-03
0.445E+01 0.490E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.159E+00 0.151E+02 0.361E+01 0.327E-03 0.358E-03 0.433E-03
0.464E+02 0.624E+02 -.182E+03 -.604E+02 -.757E+02 0.167E+03 0.131E+02 0.136E+02 0.175E+02 -.593E-03 0.218E-03 -.460E-03
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.512E-03 0.350E-03 0.790E-03
0.254E+02 0.151E+02 -.389E+03 -.356E+02 -.870E+01 0.401E+03 0.102E+02 -.639E+01 -.121E+02 -.305E-03 0.130E-03 -.820E-03
-.361E+02 0.228E+02 0.127E+03 0.459E+02 -.302E+02 -.113E+03 -.972E+01 0.740E+01 -.145E+02 -.114E-02 0.113E-03 -.101E-03
0.501E+02 -.114E+03 -.644E+03 -.678E+02 0.115E+03 0.625E+03 0.179E+02 -.123E+01 0.193E+02 0.228E-04 -.147E-03 -.522E-03
-.234E+02 -.527E+02 0.302E+03 0.290E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.906E-04 0.184E-03 -.767E-04
0.510E+02 -.141E+03 -.819E+03 -.251E+02 0.129E+03 0.816E+03 -.262E+02 0.127E+02 0.427E+01 0.249E-03 -.391E-03 0.130E-03
0.579E+02 0.102E+03 -.911E+03 -.663E+02 -.105E+03 0.923E+03 0.845E+01 0.301E+01 -.121E+02 -.157E-03 -.409E-03 0.240E-03
0.495E+00 -.734E+01 -.496E+03 -.207E+02 0.323E+02 0.488E+03 0.203E+02 -.251E+02 0.807E+01 0.334E-03 -.108E-03 -.471E-03
-.909E+02 -.171E+03 -.942E+03 0.120E+03 0.165E+03 0.968E+03 -.289E+02 0.587E+01 -.262E+02 -.135E-03 -.197E-03 -.363E-03
-.101E+03 0.702E+01 -.922E+03 0.123E+03 0.241E+02 0.933E+03 -.219E+02 -.311E+02 -.105E+02 -.662E-04 -.124E-03 0.561E-03
0.889E+02 -.152E+03 -.695E+03 -.101E+03 0.175E+03 0.669E+03 0.119E+02 -.234E+02 0.258E+02 -.148E-03 0.274E-04 -.196E-03
-.106E+03 0.948E+02 -.912E+03 0.979E+02 -.127E+03 0.930E+03 0.844E+01 0.323E+02 -.183E+02 0.836E-04 -.777E-03 0.522E-03
0.153E+03 -.131E+03 -.867E+03 -.184E+03 0.144E+03 0.852E+03 0.308E+02 -.140E+02 0.158E+02 -.420E-03 -.659E-03 0.390E-04
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-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.268E-04 -.114E-03 0.118E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.386E-04 0.286E-05 0.151E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.504E-04 0.897E-04 0.156E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.216E-04 0.479E-04 0.156E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.181E-04 -.963E-04 0.147E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.172E-04 0.274E-04 0.245E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.109E-04 0.724E-04 0.174E-03
-.299E+02 0.428E+02 -.297E+02 0.352E+02 -.462E+02 0.254E+02 -.535E+01 0.348E+01 0.435E+01 0.376E-04 -.267E-04 -.138E-03
0.464E+02 0.545E+02 -.942E+02 -.523E+02 -.592E+02 0.908E+02 0.580E+01 0.465E+01 0.342E+01 0.134E-04 0.701E-04 -.293E-04
0.491E+02 -.755E+02 -.144E+03 -.541E+02 0.818E+02 0.143E+03 0.511E+01 -.638E+01 0.638E+00 0.200E-04 -.293E-04 -.376E-04
-.251E+02 0.750E+02 -.160E+03 0.275E+02 -.827E+02 0.161E+03 -.237E+01 0.775E+01 -.346E+00 -.111E-04 0.413E-04 0.714E-04
0.289E+02 -.418E+01 -.197E+03 -.332E+02 0.160E+01 0.203E+03 0.433E+01 0.256E+01 -.650E+01 -.513E-05 -.525E-04 -.972E-05
-.799E+02 -.497E+02 -.153E+03 0.865E+02 0.547E+02 0.153E+03 -.657E+01 -.501E+01 -.409E+00 0.190E-03 0.231E-05 0.638E-04
-.112E+02 -.149E+02 -.196E+03 0.140E+02 0.148E+02 0.203E+03 -.274E+01 0.240E-01 -.773E+01 -.631E-04 -.115E-03 -.845E-05
0.487E+02 -.668E+02 -.200E+03 -.508E+02 0.700E+02 0.206E+03 0.223E+01 -.349E+01 -.666E+01 0.355E-04 -.118E-03 -.296E-04
-----------------------------------------------------------------------------------------------
-.969E+02 -.788E+02 0.520E+02 0.384E-12 -.853E-13 0.568E-12 0.969E+02 0.788E+02 -.519E+02 -.264E-03 -.269E-02 0.719E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.030053 0.064924 0.005210
3.59852 1.21201 7.19910 -0.070489 -0.054008 0.024348
2.95813 0.87346 14.27877 0.040301 0.025697 0.035995
0.93550 3.87752 3.50982 -0.018854 -0.009078 0.088552
0.86725 3.72603 10.84013 -0.125674 0.344934 -0.620273
3.38170 3.61775 5.35951 0.015226 0.013417 0.068492
3.33658 3.41093 12.58458 0.064347 -0.048365 -0.096584
1.21249 6.15458 8.95201 -0.046155 -0.151723 0.100097
3.65594 6.08705 7.18763 0.010912 0.020018 0.116869
3.10079 5.80282 14.39538 -0.083185 0.026232 -0.028512
1.06302 8.73520 3.43736 0.014457 -0.007914 0.092695
0.81718 8.54004 10.86348 0.320014 -0.105804 -0.034595
3.46113 8.49872 5.35635 -0.001830 -0.048902 0.091429
3.32710 8.19790 12.62663 0.014464 0.005957 -0.091898
6.04509 1.69179 9.06343 0.064622 -0.079996 -0.239475
8.42924 0.96791 7.22369 0.079972 -0.005789 -0.011760
7.90467 1.20376 14.46269 -0.124473 0.010498 0.056848
5.77098 3.59982 3.48316 0.013111 0.023883 0.074460
5.80366 4.14238 10.80307 -0.212418 0.870008 -0.274078
8.20936 3.39079 5.37960 0.034990 -0.000066 0.099514
8.12398 3.44592 12.55993 0.019514 0.020743 -0.000092
6.11699 6.61877 9.02632 -0.050779 -0.075174 0.099274
8.49158 5.89577 7.15046 0.000414 0.031813 0.085560
7.90242 6.40611 15.30737 0.116083 0.141379 0.096735
5.84218 8.47711 3.46119 0.000872 0.013928 0.082883
5.70641 9.01642 10.85556 0.383723 -0.683696 0.533547
8.30775 8.28976 5.30811 0.003969 -0.011333 0.120973
8.14723 8.33772 12.77454 -0.024928 -0.015860 0.083087
9.38690 3.77657 15.24654 0.021760 0.125637 -0.023231
5.26061 2.20047 15.28276 -0.000436 -0.058327 -0.029398
5.78567 4.91958 16.84753 -0.000453 -0.066627 0.075595
0.65333 0.17188 2.42458 -0.009573 -0.011775 -0.033318
0.74994 0.30361 10.27605 -0.113685 -0.014542 -0.042140
2.89341 2.36961 6.29161 -0.002397 0.038951 -0.018316
2.95786 1.84410 12.95700 -0.032091 -0.056926 -0.056360
1.46045 2.64167 2.52413 0.009408 0.007275 -0.043246
1.47769 2.71859 9.72552 -0.031407 -0.104004 -0.029111
4.03057 4.79419 6.27937 0.010659 -0.109322 -0.060107
3.45969 4.29818 13.94423 -0.062419 -0.102558 -0.087217
4.48867 3.03385 4.31613 0.055660 -0.022720 -0.048858
4.32554 3.67707 11.26406 -0.498804 -0.652776 1.280303
2.12600 4.26732 4.55778 -0.072714 0.019040 -0.052415
1.89088 3.96730 12.04267 -0.046528 -0.025838 0.002884
2.56083 0.70821 8.35057 0.038700 -0.002965 -0.023492
1.47303 0.71013 14.92962 -0.055658 0.031320 0.035610
0.09234 1.43359 7.87808 -0.024327 0.021968 -0.030748
8.73359 2.25430 15.42400 0.037261 -0.052224 0.017760
0.45069 5.09392 2.57366 0.007168 -0.002272 -0.019490
0.64666 5.15975 10.10701 -0.251109 0.126654 -0.352491
2.96019 7.25541 6.28748 -0.023369 0.083893 -0.068625
3.65997 6.71794 13.16728 -0.068720 0.002004 -0.172939
1.57142 7.45479 2.50207 0.003513 -0.013202 -0.034733
1.35941 7.60751 9.65855 -0.039180 0.102815 0.054203
4.06550 9.69238 6.28906 0.018587 -0.062298 -0.040285
3.64324 9.20965 13.85954 0.023297 0.015659 0.000878
4.59993 7.91068 4.35144 0.057557 0.007415 -0.043883
4.24174 8.50351 11.33393 0.329253 0.189415 -0.352816
2.23129 9.13437 4.50555 -0.068604 0.021863 -0.053621
1.77884 8.43330 12.17750 -0.073077 0.064248 -0.022573
2.65578 5.64968 8.40041 0.027739 0.021529 -0.055794
0.23574 6.28246 7.66394 0.004293 0.045674 -0.055779
8.97658 5.24957 15.90195 -0.006656 0.159009 0.010797
5.39286 9.64919 2.45196 0.025839 -0.018799 -0.028187
5.56414 0.80571 10.34677 0.082836 -0.057695 0.266308
7.92117 1.92295 6.01240 -0.025858 0.062275 -0.025089
7.61975 1.95656 13.03067 -0.018696 0.033853 -0.004727
6.29447 2.33133 2.54012 -0.008368 -0.006508 -0.032882
6.37552 3.18754 9.61375 0.065523 -0.052481 0.201169
8.52188 4.35878 6.64657 -0.010281 -0.108854 -0.088554
8.94740 4.18355 13.72861 -0.020437 -0.025077 -0.017844
9.45771 3.23266 4.35854 0.092701 -0.017108 -0.078735
9.17844 3.20512 11.41567 1.158448 -0.319456 -1.785756
6.93539 3.97313 4.56129 -0.070006 0.019623 -0.051522
6.83889 4.25859 12.05497 0.007141 0.015113 0.005085
7.34988 0.97375 8.43341 -0.104577 0.028642 0.074199
6.49100 1.04793 15.29929 -0.150621 0.110147 0.008052
4.90850 1.83569 7.92020 0.045516 0.015557 0.060951
3.83161 1.45981 15.53806 0.026908 0.078633 -0.082039
5.35614 4.78866 2.48025 0.012724 0.010034 -0.046565
5.68422 5.66589 10.26642 -0.190562 0.034312 -0.315514
8.00619 6.80270 5.89388 -0.018226 0.076049 -0.068043
8.04901 6.99352 13.74611 -0.047033 -0.000277 0.165702
6.33458 7.19421 2.52223 0.011703 0.002378 -0.030875
6.27448 8.11851 9.63065 -0.015964 0.126445 -0.048130
8.62408 9.22829 6.60010 0.002438 -0.071738 -0.059528
8.59674 9.53692 13.92598 -0.035150 -0.045423 0.007672
9.55504 8.15649 4.28762 0.094369 -0.006561 -0.073927
9.08290 8.09782 11.38952 -0.903991 0.263328 1.977982
7.03777 8.88650 4.49301 -0.086860 0.049814 -0.076339
6.71308 8.84181 12.16830 -0.064569 0.037588 -0.038864
7.51958 6.08489 8.43223 -0.009160 -0.011892 -0.021310
6.44691 5.71282 15.55790 0.220037 0.093268 -0.125600
5.02470 6.66391 7.83341 -0.028749 0.017978 -0.076426
3.95437 5.93799 15.77318 -0.199402 0.361532 0.717104
5.32961 3.42853 16.33064 0.125504 -0.210263 -0.006739
5.27529 2.68863 13.69611 0.049064 -0.063767 0.161527
8.11215 7.62702 16.39672 0.027464 0.006084 -0.130629
1.17024 3.57661 15.76032 0.007617 0.033295 -0.003745
1.57755 6.32067 14.65013 -0.154345 0.079647 -0.095545
6.99606 4.53085 17.94626 0.126905 0.044385 -0.140187
4.76504 5.71911 17.91286 0.187815 -0.105657 0.377764
0.96103 1.11568 2.52083 -0.000783 -0.004015 0.005314
1.90207 2.92574 1.70741 0.006634 -0.012121 0.019038
0.89076 5.98822 2.57460 -0.000981 -0.008940 0.010778
2.00258 7.70348 1.66802 0.000805 -0.009874 0.034790
5.72800 0.84158 2.53904 0.001421 -0.013732 -0.012470
6.67070 2.59686 1.68494 0.001238 -0.006048 0.023384
5.73064 5.71084 2.54542 0.005742 -0.007223 0.007926
6.72419 7.44694 1.66909 0.007772 -0.013364 0.030760
5.96998 2.23094 13.16564 -0.083425 0.061758 0.064054
0.79514 0.15603 14.49806 -0.053989 -0.033910 -0.016973
7.49310 8.37259 16.29368 0.097600 -0.021030 0.076167
1.43564 2.63318 15.78820 0.009972 0.030586 0.005119
1.08559 5.99960 15.42724 0.009681 -0.021093 0.004667
7.75384 5.13951 17.97717 0.058635 -0.064411 -0.029288
5.11055 5.70442 18.82538 0.022349 -0.092015 -0.186845
3.64237 6.39221 16.59499 0.137834 -0.304710 -0.692978
-----------------------------------------------------------------------------------
total drift: 0.023900 0.011060 0.049634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3339335754 eV
energy without entropy= -846.4768440280 energy(sigma->0) = -846.38157039
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.504 2.123
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 1.000 0.516 2.148
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
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 0.928 0.453 1.999
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.426 1.908
29 0.623 0.960 0.478 2.061
30 0.621 0.957 0.479 2.057
31 0.609 0.919 0.451 1.979
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 2.975 0.006 4.217
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 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
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 2.995 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 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
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 4.239
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 2.971 0.007 4.221
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 2.959 0.004 4.192
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 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.199
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 4.221
93 1.230 3.008 0.005 4.243
94 1.239 2.985 0.009 4.234
95 1.227 2.997 0.004 4.228
96 1.246 2.974 0.010 4.231
97 1.245 2.948 0.011 4.204
98 1.246 2.957 0.011 4.213
99 1.242 2.968 0.010 4.220
100 1.247 2.941 0.011 4.198
101 1.248 2.943 0.011 4.202
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 0.152 0.006 0.000 0.158
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 0.159
116 0.153 0.006 0.000 0.159
117 0.144 0.006 0.000 0.150
--------------------------------------------------
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): 1002.533
User time (sec): 799.229
System time (sec): 203.303
Elapsed time (sec): 1003.402
Maximum memory used (kb): 942848.
Average memory used (kb): N/A
Minor page faults: 330671
Major page faults: 0
Voluntary context switches: 23703