iterations/neb0_image07_iter12_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 2025.06.30 23:12:51
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 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 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 0.349 0.537- 43 1.64 35 1.65 39 1.66 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 0.322 0.597 0.617- 39 1.63 99 1.64 51 1.65 94 1.68
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 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 0.353 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 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.66 62 1.68
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 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.591 0.504 0.716- 95 1.69 100 1.70 92 1.71 101 1.96
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 0.305 0.188 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 0.356 0.441 0.596- 10 1.63 7 1.66
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 0.406 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 1.68
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 0.687 0.562- 14 1.62 10 1.65
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 0.944 0.592- 3 1.62 14 1.62
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 0.866 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 0.929 0.542 0.678- 29 1.67 24 1.68
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 0.783 0.200 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 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.62 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 0.829 0.719 0.586- 28 1.65 24 1.66
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 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.670 0.574 0.657- 24 1.65 31 1.71
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.396 0.622 0.681- 117 0.95 10 1.68
95 0.565 0.338 0.697- 30 1.62 31 1.69
96 0.543 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.624- 114 0.98 10 1.64
100 0.719 0.461 0.762- 115 0.97 31 1.70
101 0.485 0.603 0.774- 116 0.92 31 1.96
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 0.614 0.230 0.562- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.113 0.615 0.658- 99 0.98
115 0.801 0.514 0.769- 100 0.97
116 0.523 0.583 0.808- 101 0.92
117 0.369 0.677 0.713- 94 0.95
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
0.303742530 0.088965020 0.609236210
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341930820 0.348748150 0.536925560
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321698780 0.596953540 0.616713290
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341528350 0.840611510 0.538897120
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813166170 0.121816540 0.616714990
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833943360 0.353302330 0.536138100
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.817072730 0.656953010 0.652039250
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837095450 0.856147660 0.544973290
0.964636490 0.387809720 0.650615300
0.544097760 0.214912220 0.651319820
0.591486130 0.503828730 0.715778930
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304676050 0.187745260 0.552574820
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355852220 0.441433840 0.595868910
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194029380 0.406414280 0.514095580
0.262802610 0.072679470 0.356440280
0.151294210 0.073369220 0.637166930
0.009476160 0.147120430 0.336272340
0.896256820 0.230829750 0.657921200
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375948760 0.687198860 0.561672270
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373628240 0.943558300 0.591788650
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182834580 0.866286500 0.519666290
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.929329550 0.542141050 0.677984060
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782573820 0.200283320 0.555863890
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917595010 0.429168470 0.586044740
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701832320 0.436522460 0.514555730
0.754273190 0.099930330 0.359976310
0.668151250 0.096606190 0.651174430
0.503729170 0.188385610 0.338070050
0.393722710 0.148476510 0.662763440
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829224410 0.718707400 0.586003680
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885914890 0.978174860 0.593437960
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689332950 0.907773840 0.519289660
0.771688900 0.624455430 0.359925960
0.669837630 0.574476090 0.657300970
0.515654500 0.683876040 0.334365410
0.396227310 0.622188340 0.680604480
0.564679550 0.337970340 0.697228510
0.543215130 0.273045360 0.585247320
0.830241610 0.780820770 0.699011240
0.121191530 0.365481930 0.672636290
0.162664780 0.648180920 0.623937680
0.718542400 0.460743680 0.762163280
0.485100170 0.603449060 0.773527000
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
0.614332730 0.230275280 0.561537560
0.081589660 0.016317090 0.618770030
0.768847840 0.858743310 0.695137450
0.147246770 0.268458860 0.673814950
0.113468170 0.614994800 0.657587390
0.800630220 0.514340070 0.768596080
0.523369010 0.582841030 0.808455180
0.369392480 0.676502120 0.712639700
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
0.30374253 0.08896502 0.60923621
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34193082 0.34874815 0.53692556
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32169878 0.59695354 0.61671329
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34152835 0.84061151 0.53889712
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81316617 0.12181654 0.61671499
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83394336 0.35330233 0.53613810
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81707273 0.65695301 0.65203925
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83709545 0.85614766 0.54497329
0.96463649 0.38780972 0.65061530
0.54409776 0.21491222 0.65131982
0.59148613 0.50382873 0.71577893
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30467605 0.18774526 0.55257482
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35585222 0.44143384 0.59586891
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19402938 0.40641428 0.51409558
0.26280261 0.07267947 0.35644028
0.15129421 0.07336922 0.63716693
0.00947616 0.14712043 0.33627234
0.89625682 0.23082975 0.65792120
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37594876 0.68719886 0.56167227
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37362824 0.94355830 0.59178865
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18283458 0.86628650 0.51966629
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92932955 0.54214105 0.67798406
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78257382 0.20028332 0.55586389
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91759501 0.42916847 0.58604474
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70183232 0.43652246 0.51455573
0.75427319 0.09993033 0.35997631
0.66815125 0.09660619 0.65117443
0.50372917 0.18838561 0.33807005
0.39372271 0.14847651 0.66276344
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82922441 0.71870740 0.58600368
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88591489 0.97817486 0.59343796
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68933295 0.90777384 0.51928966
0.77168890 0.62445543 0.35992596
0.66983763 0.57447609 0.65730097
0.51565450 0.68387604 0.33436541
0.39622731 0.62218834 0.68060448
0.56467955 0.33797034 0.69722851
0.54321513 0.27304536 0.58524732
0.83024161 0.78082077 0.69901124
0.12119153 0.36548193 0.67263629
0.16266478 0.64818092 0.62393768
0.71854240 0.46074368 0.76216328
0.48510017 0.60344906 0.77352700
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
0.61433273 0.23027528 0.56153756
0.08158966 0.01631709 0.61877003
0.76884784 0.85874331 0.69513745
0.14724677 0.26845886 0.67381495
0.11346817 0.61499480 0.65758739
0.80063022 0.51434007 0.76859608
0.52336901 0.58284103 0.80845518
0.36939248 0.67650212 0.71263970
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95976441 0.86690362 14.27299097
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33188333 3.39831357 12.57892020
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13473586 5.81690632 14.44816161
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32796153 8.19118755 12.62510928
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92375137 1.18701935 14.44820144
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12621096 3.44269096 12.56047184
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.96181814 6.40156035 15.27576690
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15692594 8.34257677 12.76745985
9.39972664 3.77894201 15.24240705
5.30186268 2.09417344 15.25891232
5.76363013 4.90946837 16.76903972
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96886093 1.82944989 12.94554606
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46753790 4.30147260 13.95982615
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89068437 3.96023080 12.04406674
2.56083273 0.70821201 8.35056882
1.47425920 0.71493316 14.92734294
0.09233874 1.43358855 7.87808077
8.73341326 2.24927895 15.41356734
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66336502 6.69628560 13.15867821
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64075313 9.19433401 13.86423512
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78159865 8.44137287 12.17457555
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.05568452 5.28279588 15.88359360
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62564973 1.95162476 13.02260134
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94133941 4.18195491 13.72966863
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83887871 4.25361454 12.05484698
7.34987933 0.97375311 8.43340980
6.51067959 0.94136163 15.25550617
4.90849823 1.83568967 7.92019695
3.83656008 1.44680263 15.52700979
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08022800 7.00331489 13.72870669
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63263818 9.53164885 13.90287463
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71708085 8.84563878 12.16575198
7.51958358 6.08489354 8.43223021
6.52711221 5.59787885 15.39903679
5.02470246 6.66390697 7.83340583
3.86096570 6.06280229 15.94498396
5.50241823 3.29329114 16.33444642
5.29326206 2.66064136 13.71098693
8.09013993 7.60856745 16.37621165
1.18092905 3.56137288 15.75830776
1.58505767 6.31608230 14.61741231
7.00170708 4.48963386 17.85571743
4.72697129 5.88020074 18.12194303
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
5.98625471 2.24387602 13.15552226
0.79503576 0.15899895 14.49634626
7.49189938 8.36786961 16.28545773
1.43481965 2.61594904 15.78592103
1.10567016 5.99270613 15.40574694
7.80159707 5.01189423 18.00642301
5.09987511 5.67938951 18.94022925
3.59947853 6.59205314 16.69549485
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1355 (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) : 0.4228918E+04 (-0.2385440E+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 = 45966.18709571
-Hartree energ DENC = -76086.12135778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26495724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01590328
eigenvalues EBANDS = -1923.48804953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.91846532 eV
energy without entropy = 4228.90256204 energy(sigma->0) = 4228.91316423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4654406E+04 (-0.4558191E+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 = 45966.18709571
-Hartree energ DENC = -76086.12135778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26495724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02166697
eigenvalues EBANDS = -6577.89954726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.48726871 eV
energy without entropy = -425.50893568 energy(sigma->0) = -425.49449104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158446E+03 (-0.5135360E+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 = 45966.18709571
-Hartree energ DENC = -76086.12135778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26495724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01428631
eigenvalues EBANDS = -7093.73674225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.33184437 eV
energy without entropy = -941.34613068 energy(sigma->0) = -941.33660647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238956E+02 (-0.1234220E+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 = 45966.18709571
-Hartree energ DENC = -76086.12135778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26495724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01418803
eigenvalues EBANDS = -7106.12620596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.72140635 eV
energy without entropy = -953.73559438 energy(sigma->0) = -953.72613570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4083886E+00 (-0.4078557E+00)
number of electron 560.0000443 magnetization
augmentation part 51.8901720 magnetization
Broyden mixing:
rms(total) = 0.80926E+01 rms(broyden)= 0.80870E+01
rms(prec ) = 0.84063E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -76086.12135778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26495724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01412092
eigenvalues EBANDS = -7106.53452740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.12979491 eV
energy without entropy = -954.14391582 energy(sigma->0) = -954.13450188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081351E+03 (-0.4717639E+02)
number of electron 560.0000377 magnetization
augmentation part 42.1982137 magnetization
Broyden mixing:
rms(total) = 0.37435E+01 rms(broyden)= 0.37412E+01
rms(prec ) = 0.37763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
1.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77396.85931704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.12146946
PAW double counting = 45688.68499806 -45291.96394927
entropy T*S EENTRO = 0.01243636
eigenvalues EBANDS = -5747.89463036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99472608 eV
energy without entropy = -846.00716244 energy(sigma->0) = -845.99887153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4423962E+00 (-0.1431124E+01)
number of electron 560.0000375 magnetization
augmentation part 41.5439985 magnetization
Broyden mixing:
rms(total) = 0.14597E+01 rms(broyden)= 0.14595E+01
rms(prec ) = 0.14880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.2722 1.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77605.38767261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.90422758
PAW double counting = 64950.20091994 -64553.06506889
entropy T*S EENTRO = 0.01253978
eigenvalues EBANDS = -5550.12154238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55232987 eV
energy without entropy = -845.56486965 energy(sigma->0) = -845.55650980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3439123E+00 (-0.9321517E-01)
number of electron 560.0000376 magnetization
augmentation part 41.7447940 magnetization
Broyden mixing:
rms(total) = 0.60004E+00 rms(broyden)= 0.60002E+00
rms(prec ) = 0.61773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0832 1.0832 2.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77708.25170256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.87639134
PAW double counting = 74778.00082078 -74380.92618306
entropy T*S EENTRO = 0.01265453
eigenvalues EBANDS = -5450.82466526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.20841754 eV
energy without entropy = -845.22107207 energy(sigma->0) = -845.21263571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5930200E-01 (-0.4225559E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6750705 magnetization
Broyden mixing:
rms(total) = 0.87519E-01 rms(broyden)= 0.87474E-01
rms(prec ) = 0.99689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.5142 1.3542 1.0302 1.0302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77839.77480365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.74600794
PAW double counting = 82586.30976487 -82189.77735759
entropy T*S EENTRO = 0.01256092
eigenvalues EBANDS = -5324.56955472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14911553 eV
energy without entropy = -845.16167645 energy(sigma->0) = -845.15330251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2622010E-02 (-0.6426960E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6359769 magnetization
Broyden mixing:
rms(total) = 0.57587E-01 rms(broyden)= 0.57557E-01
rms(prec ) = 0.67947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.5570 1.6692 1.0187 1.0187 0.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77865.17436470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27169281
PAW double counting = 82142.77694998 -81746.21273131
entropy T*S EENTRO = 0.01221884
eigenvalues EBANDS = -5299.72452584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14649352 eV
energy without entropy = -845.15871236 energy(sigma->0) = -845.15056647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5114902E-02 (-0.7279731E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6463673 magnetization
Broyden mixing:
rms(total) = 0.30844E-01 rms(broyden)= 0.30840E-01
rms(prec ) = 0.42092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.4959 2.2717 1.0194 1.0194 1.0192 1.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77880.97422026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.43859229
PAW double counting = 81915.87786789 -81519.22471852
entropy T*S EENTRO = 0.01222016
eigenvalues EBANDS = -5284.17538688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14137862 eV
energy without entropy = -845.15359878 energy(sigma->0) = -845.14545201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4284210E-02 (-0.6570831E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6464741 magnetization
Broyden mixing:
rms(total) = 0.12131E-01 rms(broyden)= 0.12119E-01
rms(prec ) = 0.23271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
2.9747 2.5128 1.1528 1.1528 0.9257 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77901.27267101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58707870
PAW double counting = 81605.77662034 -81209.05737170
entropy T*S EENTRO = 0.01230235
eigenvalues EBANDS = -5264.08731980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13709441 eV
energy without entropy = -845.14939677 energy(sigma->0) = -845.14119520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.7214699E-04 (-0.4393583E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6512666 magnetization
Broyden mixing:
rms(total) = 0.13879E-01 rms(broyden)= 0.13872E-01
rms(prec ) = 0.18899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
3.0950 2.5365 1.1434 1.1434 1.1741 1.1741 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77918.87403475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.68534182
PAW double counting = 81507.31619703 -81110.54708145
entropy T*S EENTRO = 0.01222039
eigenvalues EBANDS = -5246.63407630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13716656 eV
energy without entropy = -845.14938694 energy(sigma->0) = -845.14124002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3316690E-02 (-0.3058250E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6492981 magnetization
Broyden mixing:
rms(total) = 0.92318E-02 rms(broyden)= 0.92221E-02
rms(prec ) = 0.12676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
3.3181 2.5186 1.8790 1.0672 1.0672 1.0373 0.9154 0.9940 0.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77929.01764326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72070945
PAW double counting = 81569.08073574 -81172.31675963
entropy T*S EENTRO = 0.01217027
eigenvalues EBANDS = -5236.52396253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14048325 eV
energy without entropy = -845.15265351 energy(sigma->0) = -845.14454000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3819519E-02 (-0.7871728E-04)
number of electron 560.0000376 magnetization
augmentation part 41.6484240 magnetization
Broyden mixing:
rms(total) = 0.35443E-02 rms(broyden)= 0.35399E-02
rms(prec ) = 0.61499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
5.1052 2.8099 2.4688 1.0680 1.0680 1.1067 1.1067 0.9055 0.9338 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77937.78447586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74739881
PAW double counting = 81631.26613459 -81234.50548952
entropy T*S EENTRO = 0.01220793
eigenvalues EBANDS = -5227.78434542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14430277 eV
energy without entropy = -845.15651070 energy(sigma->0) = -845.14837208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3389446E-02 (-0.6961377E-04)
number of electron 560.0000376 magnetization
augmentation part 41.6468231 magnetization
Broyden mixing:
rms(total) = 0.35737E-02 rms(broyden)= 0.35711E-02
rms(prec ) = 0.42300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
5.7886 2.7989 2.4957 1.0677 1.0677 1.3594 1.0310 1.0310 1.0169 0.9304
0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77945.24869729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76447913
PAW double counting = 81666.68700006 -81269.93202350
entropy T*S EENTRO = 0.01220068
eigenvalues EBANDS = -5220.33491800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14769221 eV
energy without entropy = -845.15989289 energy(sigma->0) = -845.15175911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1301823E-02 (-0.2480601E-04)
number of electron 560.0000376 magnetization
augmentation part 41.6468692 magnetization
Broyden mixing:
rms(total) = 0.23748E-02 rms(broyden)= 0.23729E-02
rms(prec ) = 0.28122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
5.9420 2.7832 2.4826 1.5979 1.0776 1.0776 1.0242 1.0242 0.9745 0.9745
0.8925 0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77946.41002179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76122008
PAW double counting = 81652.29304534 -81255.53774681
entropy T*S EENTRO = 0.01219097
eigenvalues EBANDS = -5219.17194854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14899404 eV
energy without entropy = -845.16118501 energy(sigma->0) = -845.15305769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.5995090E-03 (-0.2361283E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6470922 magnetization
Broyden mixing:
rms(total) = 0.15708E-02 rms(broyden)= 0.15706E-02
rms(prec ) = 0.19322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
6.9856 3.0143 2.6198 2.3475 0.9898 0.9898 1.1303 1.1303 1.0334 1.0334
0.9512 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77946.74280240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75725880
PAW double counting = 81641.51777026 -81244.76190311
entropy T*S EENTRO = 0.01218835
eigenvalues EBANDS = -5218.83637216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14959355 eV
energy without entropy = -845.16178189 energy(sigma->0) = -845.15365633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.7037859E-03 (-0.5082858E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6474594 magnetization
Broyden mixing:
rms(total) = 0.65587E-03 rms(broyden)= 0.65486E-03
rms(prec ) = 0.81595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
7.4786 3.4364 2.6235 2.4460 1.0200 1.0200 1.1886 1.0752 1.0752 1.0331
0.9027 0.9027 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77947.26018545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75253029
PAW double counting = 81637.12695926 -81240.37114778
entropy T*S EENTRO = 0.01219164
eigenvalues EBANDS = -5218.31491199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15029733 eV
energy without entropy = -845.16248897 energy(sigma->0) = -845.15436121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.1283065E-03 (-0.2127940E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6474206 magnetization
Broyden mixing:
rms(total) = 0.57385E-03 rms(broyden)= 0.57329E-03
rms(prec ) = 0.66001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
7.7736 3.7002 2.7273 2.4477 1.4108 1.1323 1.1323 0.9666 0.9666 1.0201
1.0201 0.9297 0.9297 0.7967 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77947.35769464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75311184
PAW double counting = 81637.38736999 -81240.63194960
entropy T*S EENTRO = 0.01219398
eigenvalues EBANDS = -5218.21772390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15042564 eV
energy without entropy = -845.16261962 energy(sigma->0) = -845.15449030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6155410E-04 (-0.5362026E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6473871 magnetization
Broyden mixing:
rms(total) = 0.46130E-03 rms(broyden)= 0.46123E-03
rms(prec ) = 0.51169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
7.8840 3.9953 2.7914 2.4385 1.9799 0.9998 0.9998 1.1803 1.1803 1.0433
1.0433 0.9393 0.9393 0.8670 0.8412 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77947.36008621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75410276
PAW double counting = 81637.91470383 -81241.15889048
entropy T*S EENTRO = 0.01219458
eigenvalues EBANDS = -5218.21677837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15048719 eV
energy without entropy = -845.16268178 energy(sigma->0) = -845.15455205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3192820E-04 (-0.3468717E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6473579 magnetization
Broyden mixing:
rms(total) = 0.23363E-03 rms(broyden)= 0.23352E-03
rms(prec ) = 0.26407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8802
7.9679 4.3765 2.8287 2.4883 2.0516 1.0139 1.0139 1.1813 1.1813 1.1379
1.1379 0.9450 0.9450 1.0680 0.9667 0.8301 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77947.34487954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75478475
PAW double counting = 81639.30923786 -81242.55308457
entropy T*S EENTRO = 0.01219332
eigenvalues EBANDS = -5218.23303764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15051912 eV
energy without entropy = -845.16271245 energy(sigma->0) = -845.15458356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9226758E-05 (-0.1462576E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6473579 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.18709571
-Hartree energ DENC = -77947.34914445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75525523
PAW double counting = 81639.45514340 -81242.69901276
entropy T*S EENTRO = 0.01219258
eigenvalues EBANDS = -5218.22922905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15052835 eV
energy without entropy = -845.16272093 energy(sigma->0) = -845.15459254
--------------------------------------------------------------------------------------------------------
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 -90.2241 2 -90.2567 3 -90.1125 4 -89.9925 5 -89.9894
6 -90.2202 7 -90.3691 8 -90.1244 9 -90.2053 10 -90.1231
11 -89.9697 12 -90.3112 13 -90.2090 14 -90.1355 15 -90.3614
16 -90.2351 17 -90.9869 18 -90.0056 19 -90.2678 20 -90.1897
21 -90.2671 22 -90.1569 23 -90.1355 24 -90.4661 25 -89.9881
26 -90.4432 27 -90.1865 28 -91.0433 29 -90.6271 30 -90.3847
31 -90.8402 32 -75.5006 33 -76.1996 34 -76.1294 35 -75.9591
36 -76.5145 37 -76.0268 38 -76.1247 39 -75.7878 40 -76.0803
41 -76.1661 42 -76.0881 43 -75.6769 44 -76.1306 45 -76.2104
46 -76.1340 47 -76.5060 48 -75.5276 49 -75.9233 50 -76.0849
51 -75.9454 52 -76.4946 53 -76.1291 54 -76.1380 55 -76.1200
56 -76.0704 57 -76.1957 58 -76.0703 59 -76.2317 60 -76.0684
61 -76.0288 62 -76.2902 63 -75.5293 64 -76.3843 65 -76.1117
66 -76.7327 67 -76.5612 68 -76.3156 69 -76.0933 70 -76.3972
71 -76.0901 72 -76.2157 73 -76.0724 74 -76.3734 75 -76.1986
76 -76.5894 77 -76.2247 78 -76.2051 79 -75.5553 80 -76.0048
81 -76.0736 82 -76.3598 83 -76.5548 84 -76.1301 85 -76.1341
86 -76.7538 87 -76.0701 88 -76.3946 89 -76.0572 90 -76.2983
91 -76.1148 92 -75.8764 93 -76.1310 94 -76.5728 95 -76.0121
96 -76.2342 97 -76.1193 98 -76.1657 99 -75.7790 100 -75.2404
101 -75.2441 102 -38.9884 103 -40.7353 104 -39.0275 105 -40.7064
106 -38.9989 107 -40.7719 108 -39.0318 109 -40.7676 110 -40.2553
111 -40.2043 112 -40.3942 113 -40.0353 114 -39.8502 115 -39.6807
116 -40.1337 117 -40.6203
E-fermi : -1.6817 XC(G=0): -6.1426 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.4653 2.00000
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279 -2.2021 2.00145
280 -1.8515 2.00312
281 2.5602 -0.00000
282 3.0730 -0.00000
283 3.4248 -0.00000
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286 4.3886 0.00000
287 4.3972 0.00000
288 4.4842 0.00000
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299 5.4653 0.00000
300 5.5436 0.00000
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302 5.6892 0.00000
303 5.7585 0.00000
304 5.8228 0.00000
305 5.8355 0.00000
306 5.9362 0.00000
307 5.9798 0.00000
308 6.0448 0.00000
309 6.1053 0.00000
310 6.1622 0.00000
311 6.1939 0.00000
312 6.2248 0.00000
313 6.2565 0.00000
314 6.2986 0.00000
315 6.3466 0.00000
316 6.3677 0.00000
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319 6.4594 0.00000
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335 6.9652 0.00000
336 6.9874 0.00000
337 7.0148 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.200 26.793 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.793 37.393 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.003 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.201 0.012 0.073 -0.082 -0.006 -0.032
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0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.012 -0.006 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.974 0.045 -0.009 -1.964
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.006 0.004 -0.015 -2.147 -0.009 0.005 0.735 0.003
-0.032 0.019 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ 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 57438.32273 57535.23890-69007.56322 -15.92002 322.35665 -162.04180
Hartree 67522.44558 67256.33358-56831.40754 20.84928 326.25817 -80.67717
E(xc) -2609.77549 -2607.90285 -2609.34601 0.77101 -0.06147 -0.32935
Local ************************117950.19090 14.84546 -654.81129 206.82691
n-local -805.15912 -796.69626 -782.61258 -9.95441 -1.90157 -2.97879
augment 337.06827 331.09690 328.85449 0.11381 0.43432 2.70090
Kinetic 10553.31551 10458.15093 10421.96852 -1.33901 5.00710 40.24594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3927509 -31.5917979 -46.3182539 9.3661122 -2.7180853 3.7466458
in kB -14.6877083 -22.7537282 -33.3603350 6.7458640 -1.9576782 2.6984903
external PRESSURE = -23.6005905 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.435E+01 0.106E+02 0.738E+02 -.392E+01 -.979E+01 -.735E+02 -.447E+00 -.718E+00 -.834E-01 -.109E-03 -.100E-03 -.650E-04
0.227E+01 0.766E+01 0.231E+03 -.241E+01 -.744E+01 -.231E+03 0.744E-01 -.272E+00 -.358E+00 0.139E-04 -.152E-04 0.316E-03
0.404E+02 0.532E+02 -.455E+03 -.403E+02 -.542E+02 0.455E+03 -.226E+00 0.996E+00 -.568E+00 -.289E-04 0.194E-04 0.423E-03
0.222E+01 -.921E+01 0.508E+03 -.255E+01 0.119E+02 -.509E+03 0.328E+00 -.269E+01 0.141E+01 -.327E-04 -.137E-03 0.592E-03
0.160E+02 -.154E+01 -.762E+02 -.135E+02 0.247E+01 0.768E+02 -.267E+01 -.518E+00 -.105E+01 -.214E-03 -.772E-04 -.142E-03
0.815E+01 0.265E+00 0.375E+03 -.796E+01 -.930E-01 -.376E+03 -.191E+00 -.155E+00 0.241E+00 -.102E-03 -.875E-04 0.737E-03
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0.770E+02 0.874E+02 -.860E+03 -.804E+02 -.710E+02 0.891E+03 0.329E+01 -.163E+02 -.306E+02 -.259E-03 0.306E-03 0.351E-03
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0.894E+02 -.470E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.330E-03 -.181E-03 0.811E-03
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.585E-04 0.129E-03 -.216E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.128E-05 -.678E-04 0.633E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.644E-04 -.104E-03 -.347E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.151E-04 -.169E-04 0.166E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.672E-04 0.127E-03 -.547E-05
-.294E+02 0.389E+02 -.274E+02 0.349E+02 -.422E+02 0.227E+02 -.548E+01 0.324E+01 0.464E+01 0.109E-03 -.700E-04 0.318E-05
0.454E+02 0.540E+02 -.950E+02 -.512E+02 -.587E+02 0.916E+02 0.576E+01 0.462E+01 0.339E+01 -.458E-06 0.974E-04 0.594E-04
0.484E+02 -.750E+02 -.146E+03 -.534E+02 0.816E+02 0.145E+03 0.504E+01 -.661E+01 0.531E+00 0.215E-04 -.491E-04 0.688E-04
-.254E+02 0.746E+02 -.161E+03 0.277E+02 -.825E+02 0.161E+03 -.229E+01 0.781E+01 -.347E+00 -.650E-04 0.114E-03 0.167E-03
0.263E+02 -.368E+01 -.196E+03 -.305E+02 0.117E+01 0.203E+03 0.416E+01 0.256E+01 -.648E+01 0.218E-05 -.323E-04 0.699E-04
-.822E+02 -.421E+02 -.160E+03 0.892E+02 0.467E+02 0.161E+03 -.706E+01 -.431E+01 -.145E+01 -.391E-04 -.144E-03 0.623E-04
-.205E+02 0.578E+01 -.191E+03 0.259E+02 -.864E+01 0.202E+03 -.389E+01 0.208E+01 -.892E+01 0.637E-04 -.138E-03 0.542E-04
0.419E+02 -.733E+02 -.199E+03 -.445E+02 0.786E+02 0.207E+03 0.219E+01 -.484E+01 -.720E+01 0.340E-05 -.488E-04 0.912E-04
-----------------------------------------------------------------------------------------------
-.891E+02 -.872E+02 0.368E+02 0.533E-12 -.426E-13 -.136E-11 0.891E+02 0.872E+02 -.368E+02 0.154E-02 -.249E-02 0.376E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.008243 0.078524 0.149908
3.59852 1.21201 7.19910 -0.069563 -0.058247 0.005207
2.95976 0.86690 14.27299 -0.092640 -0.067986 -0.117479
0.93550 3.87752 3.50982 -0.001596 -0.035851 0.043263
0.86725 3.72603 10.84013 -0.131373 0.409429 -0.481375
3.38170 3.61775 5.35951 -0.005502 0.016650 -0.014180
3.33188 3.39831 12.57892 0.055730 0.260926 0.331864
1.21249 6.15458 8.95201 -0.094872 -0.197150 0.262769
3.65594 6.08705 7.18763 -0.018393 0.009353 0.111206
3.13474 5.81691 14.44816 -0.190632 0.280785 -0.053011
1.06302 8.73520 3.43736 0.003684 -0.002281 0.036828
0.81718 8.54004 10.86348 0.271471 -0.128900 -0.010204
3.46113 8.49872 5.35635 -0.012785 -0.034854 -0.015365
3.32796 8.19119 12.62511 0.030779 -0.218548 0.079565
6.04509 1.69179 9.06343 0.030332 -0.045767 -0.134812
8.42924 0.96791 7.22369 0.068417 -0.025968 -0.028938
7.92375 1.18702 14.44820 0.073233 0.000458 -0.046958
5.77098 3.59982 3.48316 0.047953 -0.010712 0.063636
5.80366 4.14238 10.80307 -0.190764 0.832209 -0.152740
8.20936 3.39079 5.37960 0.029048 0.036099 -0.012855
8.12621 3.44269 12.56047 -0.064197 0.038496 0.009792
6.11699 6.61877 9.02632 -0.061091 -0.057559 0.179414
8.49158 5.89577 7.15046 0.043529 0.029927 0.086150
7.96182 6.40156 15.27577 -0.541503 -0.220250 0.083482
5.84218 8.47711 3.46119 0.041544 0.001454 0.070363
5.70641 9.01642 10.85556 0.409429 -0.667469 0.659286
8.30775 8.28976 5.30811 -0.000553 0.013270 -0.032398
8.15693 8.34258 12.76746 -0.050257 0.001745 0.036239
9.39973 3.77894 15.24241 -0.049289 0.052856 0.084771
5.30186 2.09417 15.25891 -0.037075 0.756383 0.491525
5.76363 4.90947 16.76904 0.552187 0.337962 1.747417
0.65333 0.17188 2.42458 -0.010695 -0.009644 -0.007547
0.74994 0.30361 10.27605 -0.117771 0.024735 -0.106499
2.89341 2.36961 6.29161 0.000739 0.026343 0.001911
2.96886 1.82945 12.94555 -0.005747 0.022981 0.025118
1.46045 2.64167 2.52413 0.008056 0.031738 -0.016700
1.47769 2.71859 9.72552 -0.020132 -0.158945 -0.113878
4.03057 4.79419 6.27937 0.019987 -0.090815 -0.038460
3.46754 4.30147 13.95983 0.061044 0.212474 0.269396
4.48867 3.03385 4.31613 0.038294 -0.019951 -0.024211
4.32554 3.67707 11.26406 -0.474174 -0.666403 1.313239
2.12600 4.26732 4.55778 -0.051350 0.021575 -0.014731
1.89068 3.96023 12.04407 0.024606 0.018959 0.031087
2.56083 0.70821 8.35057 0.042336 -0.004183 -0.048065
1.47426 0.71493 14.92734 -0.060960 -0.026071 -0.010068
0.09234 1.43359 7.87808 -0.042929 0.022703 -0.061716
8.73341 2.24928 15.41357 0.008498 0.008337 0.004979
0.45069 5.09392 2.57366 -0.007382 -0.001720 -0.000659
0.64666 5.15975 10.10701 -0.229668 0.143267 -0.419959
2.96019 7.25541 6.28748 -0.016729 0.065195 -0.041356
3.66337 6.69629 13.15868 0.010068 0.120299 0.316809
1.57142 7.45479 2.50207 0.004299 -0.012441 -0.011544
1.35941 7.60751 9.65855 -0.025803 0.100128 0.005833
4.06550 9.69238 6.28906 0.021639 -0.046281 -0.012249
3.64075 9.19433 13.86424 -0.004981 0.025703 0.020750
4.59993 7.91068 4.35144 0.029729 0.002264 -0.008242
4.24174 8.50351 11.33393 0.363263 0.164195 -0.393421
2.23129 9.13437 4.50555 -0.036796 0.023185 -0.008362
1.78160 8.44137 12.17458 -0.035954 -0.005332 -0.013457
2.65578 5.64968 8.40041 0.064284 0.022586 -0.094461
0.23574 6.28246 7.66394 -0.022755 0.058475 -0.097804
9.05568 5.28280 15.88359 0.016810 -0.023796 0.026398
5.39286 9.64919 2.45196 0.008620 -0.014207 -0.015956
5.56414 0.80571 10.34677 0.083663 -0.040066 0.205055
7.92117 1.92295 6.01240 -0.026965 0.040250 0.006622
7.62565 1.95162 13.02260 0.004623 -0.054148 0.036274
6.29447 2.33133 2.54012 -0.012686 0.014532 -0.013692
6.37552 3.18754 9.61375 0.064510 -0.078414 0.138332
8.52188 4.35878 6.64657 -0.007109 -0.105833 -0.069155
8.94134 4.18195 13.72967 0.042856 0.023532 0.018273
9.45771 3.23266 4.35854 0.072286 -0.026073 -0.034457
9.17844 3.20512 11.41567 1.209488 -0.312962 -1.860505
6.93539 3.97313 4.56129 -0.062790 0.016564 -0.020750
6.83888 4.25361 12.05485 -0.038423 0.011756 -0.041078
7.34988 0.97375 8.43341 -0.071618 0.021640 0.040869
6.51068 0.94136 15.25551 -0.072817 -0.006409 0.027143
4.90850 1.83569 7.92020 0.046185 0.008957 0.044811
3.83656 1.44680 15.52701 0.065745 -0.072905 0.032666
5.35614 4.78866 2.48025 -0.007166 0.008131 -0.037739
5.68422 5.66589 10.26642 -0.183392 0.061779 -0.358857
8.00619 6.80270 5.89388 -0.030188 0.052452 -0.031109
8.08023 7.00331 13.72871 0.064567 -0.023722 0.016359
6.33458 7.19421 2.52223 0.007034 0.007196 -0.013765
6.27448 8.11851 9.63065 -0.009783 0.094651 -0.104571
8.62408 9.22829 6.60010 0.010908 -0.045076 -0.017341
8.63264 9.53165 13.90287 -0.014205 0.096576 0.033997
9.55504 8.15649 4.28762 0.076944 -0.023291 -0.020179
9.08290 8.09782 11.38952 -0.707211 0.277487 1.683390
7.03777 8.88650 4.49301 -0.077665 0.046299 -0.038706
6.71708 8.84564 12.16575 -0.054575 0.024885 -0.041394
7.51958 6.08489 8.43223 -0.005927 -0.013089 -0.044524
6.52711 5.59788 15.39904 -0.999717 0.041422 1.004415
5.02470 6.66391 7.83341 -0.020792 0.017459 -0.083486
3.86097 6.06280 15.94498 0.930436 -1.623676 -2.459391
5.50242 3.29329 16.33445 -0.646005 1.090091 0.023859
5.29326 2.66064 13.71099 -0.097402 -0.024972 -0.043104
8.09014 7.60857 16.37621 0.106460 0.005008 0.046876
1.18093 3.56137 15.75831 -0.031411 0.043651 -0.040535
1.58506 6.31608 14.61741 0.052742 -0.078049 0.106304
7.00171 4.48963 17.85572 -0.494130 0.104962 -0.200956
4.72697 5.88020 18.12194 0.195762 -0.922452 -4.991972
0.96103 1.11568 2.52083 0.002362 -0.016304 -0.007060
1.90207 2.92574 1.70741 0.007052 -0.015769 0.006126
0.89076 5.98822 2.57460 0.008260 0.004372 -0.001507
2.00258 7.70348 1.66802 -0.000490 -0.011186 0.021650
5.72800 0.84158 2.53904 0.005145 -0.012208 -0.022213
6.67070 2.59686 1.68494 0.003183 -0.011187 0.008683
5.73064 5.71084 2.54542 0.014635 0.014986 -0.002324
6.72419 7.44694 1.66909 0.008081 -0.016840 0.016052
5.98625 2.24388 13.15552 0.047851 -0.033509 -0.084410
0.79504 0.15900 14.49635 -0.010526 0.006980 0.004314
7.49190 8.36787 16.28546 -0.023221 0.035719 0.000814
1.43482 2.61595 15.78592 0.022882 -0.040334 0.003289
1.10567 5.99271 15.40575 -0.080605 0.056411 -0.029141
7.80160 5.01189 18.00642 -0.096588 0.330058 -0.143796
5.09988 5.67939 18.94023 1.497323 -0.776814 2.677493
3.59948 6.59205 16.69549 -0.363026 0.407141 0.765506
-----------------------------------------------------------------------------------
total drift: -0.011889 -0.023449 0.051316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.1505283473 eV
energy without entropy= -845.1627209276 energy(sigma->0) = -845.15459254
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.603 0.918 0.465 1.987
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.953 0.473 2.046
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.993 0.522 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.933 0.457 2.007
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.897 0.437 1.934
29 0.622 0.951 0.469 2.042
30 0.625 0.970 0.491 2.085
31 0.592 0.784 0.333 1.709
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.988 0.006 4.227
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.980 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.241 2.940 0.006 4.186
93 1.231 3.007 0.005 4.242
94 1.230 2.981 0.008 4.220
95 1.229 2.969 0.004 4.203
96 1.246 2.981 0.011 4.238
97 1.243 2.956 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.246 2.957 0.011 4.214
100 1.242 2.945 0.010 4.197
101 1.258 2.885 0.011 4.153
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.174 0.007 0.001 0.182
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 238.96 15.93 363.01
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1058.324
User time (sec): 876.486
System time (sec): 181.838
Elapsed time (sec): 1058.510
Maximum memory used (kb): 941960.
Average memory used (kb): N/A
Minor page faults: 308715
Major page faults: 0
Voluntary context switches: 21981