iterations/neb0_image07_iter8_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 21:52:41
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 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 0.349 0.537- 43 1.64 39 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 0.321 0.596 0.616- 39 1.63 99 1.63 51 1.65 94 1.70
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 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 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 0.813 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 1.63 92 1.64 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 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.596 0.500 0.713- 92 1.66 95 1.67 100 1.70 101 2.07
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 0.440 0.595- 10 1.63 7 1.64
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 0.074 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 0.688 0.561- 14 1.61 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 0.373 0.944 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 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.930 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 0.782 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 0.917 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 0.149 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 0.672 0.573 0.658- 24 1.64 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.398 0.619 0.680- 117 1.06 10 1.70
95 0.566 0.335 0.697- 30 1.60 31 1.67
96 0.543 0.273 0.586- 110 0.98 30 1.64
97 0.830 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.365 0.673- 113 0.98 29 1.62
99 0.163 0.648 0.624- 114 0.98 10 1.63
100 0.721 0.458 0.761- 115 1.00 31 1.70
101 0.478 0.609 0.771- 116 1.14 31 2.07
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 0.231 0.562- 96 0.98
111 0.082 0.017 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 0.657- 99 0.98
115 0.805 0.513 0.769- 100 1.00
116 0.531 0.577 0.812- 101 1.14
117 0.367 0.683 0.714- 94 1.06
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
0.303913350 0.088973360 0.609203080
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341786780 0.348906710 0.536941730
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320932270 0.596367120 0.615882720
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341490640 0.840443690 0.538923200
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813072100 0.121572170 0.616602030
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833998260 0.353365570 0.536099640
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.817235000 0.657465460 0.652017010
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836958060 0.856048340 0.544976540
0.964951390 0.387907940 0.650581910
0.544163980 0.214978120 0.651497500
0.596312090 0.499560450 0.713453330
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304905590 0.187754470 0.552623670
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355544890 0.440263400 0.595402370
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193763170 0.406304270 0.514118410
0.262802610 0.072679470 0.356440280
0.151243590 0.073545430 0.637140880
0.009476160 0.147120430 0.336272340
0.896259570 0.230801900 0.657909680
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375770520 0.687755760 0.561259430
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373439800 0.943562260 0.591827560
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182611400 0.866456510 0.519662380
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.929773000 0.542466170 0.677825800
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782403670 0.200292050 0.555882020
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917280090 0.429190300 0.586120060
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701729150 0.436532390 0.514610740
0.754273190 0.099930330 0.359976310
0.668104200 0.096659540 0.651216200
0.503729170 0.188385610 0.338070050
0.394371620 0.148900940 0.662875620
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828710660 0.718675280 0.586176520
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885860210 0.978236080 0.593449990
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689243420 0.907850630 0.519336710
0.771688900 0.624455430 0.359925960
0.671717330 0.573387380 0.657912330
0.515654500 0.683876040 0.334365410
0.398318520 0.619491920 0.680247750
0.566251430 0.334960000 0.697379290
0.543380170 0.273354050 0.585634430
0.830235520 0.780730170 0.698970810
0.120908220 0.365452730 0.672578940
0.162594320 0.648466300 0.623801850
0.720717130 0.457515940 0.761442400
0.477916280 0.609493540 0.771084920
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
0.614254410 0.230537580 0.561709580
0.081590690 0.016502200 0.618739940
0.768956210 0.858868560 0.695135610
0.147075280 0.268386400 0.673710620
0.113050120 0.615109410 0.657297590
0.804749610 0.513078540 0.768689440
0.530805430 0.577039790 0.812334170
0.366622380 0.683363820 0.714204340
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
0.30391335 0.08897336 0.60920308
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34178678 0.34890671 0.53694173
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32093227 0.59636712 0.61588272
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34149064 0.84044369 0.53892320
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81307210 0.12157217 0.61660203
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83399826 0.35336557 0.53609964
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81723500 0.65746546 0.65201701
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83695806 0.85604834 0.54497654
0.96495139 0.38790794 0.65058191
0.54416398 0.21497812 0.65149750
0.59631209 0.49956045 0.71345333
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30490559 0.18775447 0.55262367
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35554489 0.44026340 0.59540237
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19376317 0.40630427 0.51411841
0.26280261 0.07267947 0.35644028
0.15124359 0.07354543 0.63714088
0.00947616 0.14712043 0.33627234
0.89625957 0.23080190 0.65790968
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37577052 0.68775576 0.56125943
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37343980 0.94356226 0.59182756
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18261140 0.86645651 0.51966238
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92977300 0.54246617 0.67782580
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78240367 0.20029205 0.55588202
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91728009 0.42919030 0.58612006
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70172915 0.43653239 0.51461074
0.75427319 0.09993033 0.35997631
0.66810420 0.09665954 0.65121620
0.50372917 0.18838561 0.33807005
0.39437162 0.14890094 0.66287562
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82871066 0.71867528 0.58617652
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88586021 0.97823608 0.59344999
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68924342 0.90785063 0.51933671
0.77168890 0.62445543 0.35992596
0.67171733 0.57338738 0.65791233
0.51565450 0.68387604 0.33436541
0.39831852 0.61949192 0.68024775
0.56625143 0.33496000 0.69737929
0.54338017 0.27335405 0.58563443
0.83023552 0.78073017 0.69897081
0.12090822 0.36545273 0.67257894
0.16259432 0.64846630 0.62380185
0.72071713 0.45751594 0.76144240
0.47791628 0.60949354 0.77108492
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
0.61425441 0.23053758 0.56170958
0.08159069 0.01650220 0.61873994
0.76895621 0.85886856 0.69513561
0.14707528 0.26838640 0.67371062
0.11305012 0.61510941 0.65729759
0.80474961 0.51307854 0.76868944
0.53080543 0.57703979 0.81233417
0.36662238 0.68336382 0.71420434
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96142893 0.86698489 14.27221481
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33047976 3.39985863 12.57929903
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12726674 5.81119205 14.42870328
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32759407 8.18955226 12.62572027
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92283473 1.18463813 14.44555505
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12674592 3.44330719 12.55957081
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.96339936 6.40655383 15.27524586
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15558716 8.34160896 12.76753599
9.40279513 3.77989910 15.24162480
5.30250795 2.09481559 15.26307495
5.81065582 4.86787688 16.71455631
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.97109764 1.82953964 12.94669050
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46454318 4.29006745 13.94889620
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88809033 3.95915882 12.04460159
2.56083273 0.70821201 8.35056882
1.47376594 0.71665020 14.92673265
0.09233874 1.43358855 7.87808077
8.73344005 2.24900757 15.41329745
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66162819 6.70171221 13.14900632
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63891691 9.19437260 13.86514669
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77942392 8.44302950 12.17448395
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.06000564 5.28596395 15.87988594
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62399173 1.95170983 13.02302608
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93827073 4.18216762 13.73143321
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83787339 4.25371130 12.05613574
7.34987933 0.97375311 8.43340980
6.51022112 0.94188149 15.25648474
4.90849823 1.83568967 7.92019695
3.84288326 1.45093841 15.52963791
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07522186 7.00300190 13.73275593
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63210536 9.53224540 13.90315646
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71620844 8.84638705 12.16685425
7.51958358 6.08489354 8.43223021
6.54542861 5.58727011 15.41335954
5.02470246 6.66390697 7.83340583
3.88134312 6.03652751 15.93662661
5.51773513 3.26395743 16.33797884
5.29487026 2.66364934 13.72005602
8.09008058 7.60768461 16.37526447
1.17816839 3.56108835 15.75696418
1.58437108 6.31886314 14.61423013
7.02289834 4.45818172 17.83882889
4.65696917 5.93910009 18.06473076
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
5.98549153 2.24643195 13.15955229
0.79504579 0.16080272 14.49564132
7.49295538 8.36909009 16.28541463
1.43314859 2.61524297 15.78347682
1.10159655 5.99382293 15.39895760
7.84173772 4.99960148 18.00861022
5.17233797 5.62286037 19.03110499
3.57248579 6.65891574 16.73215073
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4225330E+04 (-0.2384529E+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 = 46023.17295525
-Hartree energ DENC = -76154.42823985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77365205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02199254
eigenvalues EBANDS = -1915.27031153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.32996487 eV
energy without entropy = 4225.30797233 energy(sigma->0) = 4225.32263402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4649167E+04 (-0.4552049E+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 = 46023.17295525
-Hartree energ DENC = -76154.42823985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77365205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00726808
eigenvalues EBANDS = -6564.42282360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.83727167 eV
energy without entropy = -423.84453975 energy(sigma->0) = -423.83969436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160062E+03 (-0.5136976E+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 = 46023.17295525
-Hartree energ DENC = -76154.42823985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77365205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160860
eigenvalues EBANDS = -7080.43337177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.84347932 eV
energy without entropy = -939.85508792 energy(sigma->0) = -939.84734885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1247493E+02 (-0.1242672E+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 = 46023.17295525
-Hartree energ DENC = -76154.42823985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77365205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7092.90828604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.31840636 eV
energy without entropy = -952.33000219 energy(sigma->0) = -952.32227164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4124840E+00 (-0.4119475E+00)
number of electron 560.0000373 magnetization
augmentation part 51.8041908 magnetization
Broyden mixing:
rms(total) = 0.80895E+01 rms(broyden)= 0.80839E+01
rms(prec ) = 0.84022E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -76154.42823985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77365205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -7093.32076999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.73089032 eV
energy without entropy = -952.74248614 energy(sigma->0) = -952.73475559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1075471E+03 (-0.4703208E+02)
number of electron 560.0000314 magnetization
augmentation part 42.1054773 magnetization
Broyden mixing:
rms(total) = 0.37489E+01 rms(broyden)= 0.37466E+01
rms(prec ) = 0.37818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
1.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77461.98768532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.37825081
PAW double counting = 45709.81734475 -45313.01205588
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5738.28137993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.18380343 eV
energy without entropy = -845.19539931 energy(sigma->0) = -845.18766873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4712380E+00 (-0.1436294E+01)
number of electron 560.0000312 magnetization
augmentation part 41.4843276 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= 1.2711
1.2711 1.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77666.79234409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.94391035
PAW double counting = 64975.51942292 -64578.24197996
entropy T*S EENTRO = 0.01179597
eigenvalues EBANDS = -5544.04349685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.71256544 eV
energy without entropy = -844.72436141 energy(sigma->0) = -844.71649743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3396936E+00 (-0.9360599E-01)
number of electron 560.0000313 magnetization
augmentation part 41.6603347 magnetization
Broyden mixing:
rms(total) = 0.60106E+00 rms(broyden)= 0.60104E+00
rms(prec ) = 0.61855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
1.0803 1.0803 2.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77769.58117620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.01340508
PAW double counting = 74889.68377072 -74492.48442386
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -5444.90617003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37287184 eV
energy without entropy = -844.38446805 energy(sigma->0) = -844.37673725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5104101E-01 (-0.4007313E-01)
number of electron 560.0000313 magnetization
augmentation part 41.6121306 magnetization
Broyden mixing:
rms(total) = 0.85577E-01 rms(broyden)= 0.85536E-01
rms(prec ) = 0.97919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
2.5237 1.3349 1.0312 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77895.21206551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.62023118
PAW double counting = 82554.50248509 -82157.77761751
entropy T*S EENTRO = 0.01160140
eigenvalues EBANDS = -5324.35659173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32183084 eV
energy without entropy = -844.33343224 energy(sigma->0) = -844.32569797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1793353E-02 (-0.6754957E-02)
number of electron 560.0000313 magnetization
augmentation part 41.5620899 magnetization
Broyden mixing:
rms(total) = 0.59101E-01 rms(broyden)= 0.59071E-01
rms(prec ) = 0.68904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.5602 1.5965 1.0055 1.0055 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77923.39214899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.33807329
PAW double counting = 82295.14794083 -81898.42498020
entropy T*S EENTRO = 0.01160371
eigenvalues EBANDS = -5296.89065236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32003749 eV
energy without entropy = -844.33164119 energy(sigma->0) = -844.32390539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4214092E-02 (-0.7144963E-03)
number of electron 560.0000313 magnetization
augmentation part 41.5749363 magnetization
Broyden mixing:
rms(total) = 0.32466E-01 rms(broyden)= 0.32462E-01
rms(prec ) = 0.43097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.4854 2.3063 1.0265 1.0265 1.0049 1.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77937.42202007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.46553983
PAW double counting = 82061.70565035 -81664.89291054
entropy T*S EENTRO = 0.01160094
eigenvalues EBANDS = -5283.07381014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.31582339 eV
energy without entropy = -844.32742433 energy(sigma->0) = -844.31969037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3937464E-02 (-0.6041057E-03)
number of electron 560.0000313 magnetization
augmentation part 41.5739241 magnetization
Broyden mixing:
rms(total) = 0.12104E-01 rms(broyden)= 0.12093E-01
rms(prec ) = 0.22800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.9462 2.4984 1.1636 1.1636 0.9456 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77958.04052110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.62667454
PAW double counting = 81706.44558883 -81309.56749797
entropy T*S EENTRO = 0.01160239
eigenvalues EBANDS = -5262.67785886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.31188593 eV
energy without entropy = -844.32348832 energy(sigma->0) = -844.31575339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3623368E-03 (-0.4510371E-03)
number of electron 560.0000313 magnetization
augmentation part 41.5797567 magnetization
Broyden mixing:
rms(total) = 0.14002E-01 rms(broyden)= 0.13996E-01
rms(prec ) = 0.18962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
3.1243 2.5409 1.1334 1.1334 1.1761 1.1761 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77973.86216458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.70690745
PAW double counting = 81625.07632057 -81228.14864630
entropy T*S EENTRO = 0.01160151
eigenvalues EBANDS = -5246.98639316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.31224827 eV
energy without entropy = -844.32384978 energy(sigma->0) = -844.31611544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3303277E-02 (-0.2777746E-03)
number of electron 560.0000313 magnetization
augmentation part 41.5776095 magnetization
Broyden mixing:
rms(total) = 0.92357E-02 rms(broyden)= 0.92267E-02
rms(prec ) = 0.12521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
3.3522 2.3279 2.3279 1.0993 1.0993 1.0190 1.0190 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77984.23644564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.74447741
PAW double counting = 81670.14099988 -81273.21521387
entropy T*S EENTRO = 0.01160281
eigenvalues EBANDS = -5236.65109838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.31555154 eV
energy without entropy = -844.32715435 energy(sigma->0) = -844.31941915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4390365E-02 (-0.8965069E-04)
number of electron 560.0000313 magnetization
augmentation part 41.5768918 magnetization
Broyden mixing:
rms(total) = 0.36999E-02 rms(broyden)= 0.36947E-02
rms(prec ) = 0.58009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7324
4.9835 2.8016 2.4889 1.1057 1.1057 1.0943 1.0943 0.8702 0.8702 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77993.66854222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77482508
PAW double counting = 81766.17003091 -81369.25058886
entropy T*S EENTRO = 0.01160349
eigenvalues EBANDS = -5227.24739655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.31994191 eV
energy without entropy = -844.33154540 energy(sigma->0) = -844.32380974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2717812E-02 (-0.5931672E-04)
number of electron 560.0000313 magnetization
augmentation part 41.5746350 magnetization
Broyden mixing:
rms(total) = 0.39213E-02 rms(broyden)= 0.39190E-02
rms(prec ) = 0.45369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
5.5558 2.7767 2.4796 1.0375 1.0375 1.2581 1.0055 1.0055 1.0576 0.9248
0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -77999.65165811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79076758
PAW double counting = 81778.53524055 -81381.62129378
entropy T*S EENTRO = 0.01160369
eigenvalues EBANDS = -5221.27744588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32265972 eV
energy without entropy = -844.33426341 energy(sigma->0) = -844.32652762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1112027E-02 (-0.1839215E-04)
number of electron 560.0000313 magnetization
augmentation part 41.5749357 magnetization
Broyden mixing:
rms(total) = 0.22640E-02 rms(broyden)= 0.22625E-02
rms(prec ) = 0.27453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
5.7467 2.7821 2.4486 1.0113 1.0113 1.3045 1.2139 1.2139 1.0618 1.0132
0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -78000.65824086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78627228
PAW double counting = 81760.98990729 -81364.07462836
entropy T*S EENTRO = 0.01160353
eigenvalues EBANDS = -5220.26881186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32377175 eV
energy without entropy = -844.33537527 energy(sigma->0) = -844.32763959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7884582E-03 (-0.3694471E-05)
number of electron 560.0000313 magnetization
augmentation part 41.5750857 magnetization
Broyden mixing:
rms(total) = 0.11753E-02 rms(broyden)= 0.11748E-02
rms(prec ) = 0.15631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
6.9696 3.0390 2.5979 2.3916 0.9799 0.9799 1.1408 1.1408 1.0739 1.0739
0.9035 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -78001.17934783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78196272
PAW double counting = 81750.69102579 -81353.77587770
entropy T*S EENTRO = 0.01160356
eigenvalues EBANDS = -5219.74405298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32456020 eV
energy without entropy = -844.33616377 energy(sigma->0) = -844.32842806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.5807648E-03 (-0.2893837E-05)
number of electron 560.0000313 magnetization
augmentation part 41.5754350 magnetization
Broyden mixing:
rms(total) = 0.71038E-03 rms(broyden)= 0.70983E-03
rms(prec ) = 0.87727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8635
7.3745 3.3556 2.5433 2.4538 1.0045 1.0045 1.1829 1.1829 1.1844 1.0381
1.0381 0.9427 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -78001.73272851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77856313
PAW double counting = 81747.17023807 -81350.25525465
entropy T*S EENTRO = 0.01160369
eigenvalues EBANDS = -5219.18768892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32514097 eV
energy without entropy = -844.33674466 energy(sigma->0) = -844.32900887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1430729E-03 (-0.1854230E-05)
number of electron 560.0000313 magnetization
augmentation part 41.5752735 magnetization
Broyden mixing:
rms(total) = 0.44259E-03 rms(broyden)= 0.44189E-03
rms(prec ) = 0.53902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
7.5014 3.4377 2.6752 2.4456 1.2671 1.2671 1.0065 1.0065 1.1948 1.0417
1.0417 0.8981 0.8981 0.8302 0.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -78001.85170499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78007918
PAW double counting = 81747.79464345 -81350.88007274
entropy T*S EENTRO = 0.01160363
eigenvalues EBANDS = -5219.06995881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32528404 eV
energy without entropy = -844.33688767 energy(sigma->0) = -844.32915192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5838284E-04 (-0.4690501E-06)
number of electron 560.0000313 magnetization
augmentation part 41.5753014 magnetization
Broyden mixing:
rms(total) = 0.44036E-03 rms(broyden)= 0.44029E-03
rms(prec ) = 0.49551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
7.6837 3.6604 2.8081 2.4271 1.8374 1.1932 1.1932 1.0944 1.0944 0.8764
0.8842 0.8842 0.9921 0.9921 1.0151 1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -78001.84642653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78043584
PAW double counting = 81747.69709611 -81350.78183236
entropy T*S EENTRO = 0.01160363
eigenvalues EBANDS = -5219.07634537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32534243 eV
energy without entropy = -844.33694606 energy(sigma->0) = -844.32921030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3966132E-04 (-0.2824364E-06)
number of electron 560.0000313 magnetization
augmentation part 41.5753209 magnetization
Broyden mixing:
rms(total) = 0.20793E-03 rms(broyden)= 0.20786E-03
rms(prec ) = 0.24093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
8.0781 4.5898 2.8862 2.4900 2.2009 1.0101 1.0101 1.0741 1.0741 1.2726
1.1378 1.1378 0.9533 0.8867 0.8867 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -78001.84465325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78064885
PAW double counting = 81748.53156952 -81351.61571492
entropy T*S EENTRO = 0.01160366
eigenvalues EBANDS = -5219.07896219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32538209 eV
energy without entropy = -844.33698575 energy(sigma->0) = -844.32924997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1103668E-04 (-0.2088882E-06)
number of electron 560.0000313 magnetization
augmentation part 41.5753046 magnetization
Broyden mixing:
rms(total) = 0.10498E-03 rms(broyden)= 0.10477E-03
rms(prec ) = 0.12359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8487
8.0264 4.7694 2.8826 2.4989 2.2962 1.0104 1.0104 1.2215 1.2215 1.0145
1.0145 1.1253 1.0110 0.9399 0.9399 0.8608 0.8608 0.5733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -78001.84910458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78086306
PAW double counting = 81748.76747912 -81351.85148526
entropy T*S EENTRO = 0.01160368
eigenvalues EBANDS = -5219.07487538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32539312 eV
energy without entropy = -844.33699681 energy(sigma->0) = -844.32926102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1324690E-05 (-0.5858132E-07)
number of electron 560.0000313 magnetization
augmentation part 41.5753046 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46023.17295525
-Hartree energ DENC = -78001.85092074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78107004
PAW double counting = 81748.90947021 -81351.99353758
entropy T*S EENTRO = 0.01160368
eigenvalues EBANDS = -5219.07320630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32539445 eV
energy without entropy = -844.33699813 energy(sigma->0) = -844.32926234
--------------------------------------------------------------------------------------------------------
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 -90.2412 2 -90.2689 3 -90.1371 4 -89.9939 5 -90.0129
6 -90.2272 7 -90.3586 8 -90.1437 9 -90.2185 10 -90.0812
11 -89.9704 12 -90.3291 13 -90.2158 14 -90.1474 15 -90.3795
16 -90.2479 17 -90.9879 18 -90.0070 19 -90.2932 20 -90.1971
21 -90.2981 22 -90.1774 23 -90.1492 24 -90.5469 25 -89.9889
26 -90.4659 27 -90.1935 28 -91.1044 29 -90.6371 30 -90.3376
31 -90.7761 32 -75.4987 33 -76.2174 34 -76.1392 35 -75.9704
36 -76.5124 37 -76.0479 38 -76.1349 39 -75.8569 40 -76.0843
41 -76.1838 42 -76.0924 43 -75.7087 44 -76.1452 45 -76.2227
46 -76.1487 47 -76.4895 48 -75.5263 49 -75.9480 50 -76.0950
51 -76.0074 52 -76.4914 53 -76.1495 54 -76.1476 55 -76.1394
56 -76.0742 57 -76.2043 58 -76.0742 59 -76.2436 60 -76.0851
61 -76.0446 62 -76.3127 63 -75.5272 64 -76.4035 65 -76.1215
66 -76.7493 67 -76.5596 68 -76.3378 69 -76.1044 70 -76.4282
71 -76.0944 72 -76.2518 73 -76.0770 74 -76.4073 75 -76.2148
76 -76.5566 77 -76.2396 78 -76.2056 79 -75.5536 80 -76.0297
81 -76.0835 82 -76.4494 83 -76.5521 84 -76.1532 85 -76.1446
86 -76.7917 87 -76.0740 88 -76.4309 89 -76.0613 90 -76.3376
91 -76.1328 92 -76.1230 93 -76.1472 94 -76.1776 95 -76.2075
96 -76.2404 97 -76.1789 98 -76.1905 99 -75.8016 100 -75.3354
101 -74.9350 102 -38.9865 103 -40.7317 104 -39.0256 105 -40.7012
106 -38.9969 107 -40.7693 108 -39.0297 109 -40.7633 110 -40.2536
111 -40.2253 112 -40.4269 113 -40.0480 114 -39.8716 115 -39.4290
116 -37.7192 117 -39.3727
E-fermi : -1.3307 XC(G=0): -6.1492 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.0845 2.00000
256 -3.0676 2.00000
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258 -3.0479 2.00000
259 -3.0284 2.00000
260 -3.0043 2.00000
261 -2.9838 2.00000
262 -2.9761 2.00000
263 -2.9432 2.00000
264 -2.9406 2.00000
265 -2.8866 2.00000
266 -2.8486 2.00000
267 -2.8130 2.00000
268 -2.7961 2.00000
269 -2.7679 2.00000
270 -2.7496 2.00000
271 -2.7134 2.00000
272 -2.6621 2.00000
273 -2.6301 2.00000
274 -2.6082 2.00000
275 -2.5694 2.00000
276 -2.5364 2.00000
277 -2.4668 2.00000
278 -2.4273 2.00000
279 -2.0230 2.00001
280 -1.4993 2.00034
281 2.5043 -0.00000
282 3.0718 -0.00000
283 3.3363 -0.00000
284 3.7746 -0.00000
285 4.3173 0.00000
286 4.3747 0.00000
287 4.3992 0.00000
288 4.4525 0.00000
289 4.6066 0.00000
290 4.7127 0.00000
291 4.8342 0.00000
292 4.9395 0.00000
293 5.0937 0.00000
294 5.1367 0.00000
295 5.2353 0.00000
296 5.2521 0.00000
297 5.3271 0.00000
298 5.3545 0.00000
299 5.4063 0.00000
300 5.4674 0.00000
301 5.5154 0.00000
302 5.6043 0.00000
303 5.7380 0.00000
304 5.7925 0.00000
305 5.8360 0.00000
306 5.9111 0.00000
307 5.9545 0.00000
308 6.0463 0.00000
309 6.0671 0.00000
310 6.1481 0.00000
311 6.1898 0.00000
312 6.2095 0.00000
313 6.2332 0.00000
314 6.3004 0.00000
315 6.3125 0.00000
316 6.3454 0.00000
317 6.3664 0.00000
318 6.3914 0.00000
319 6.4531 0.00000
320 6.4682 0.00000
321 6.5244 0.00000
322 6.5480 0.00000
323 6.5739 0.00000
324 6.6158 0.00000
325 6.6290 0.00000
326 6.6693 0.00000
327 6.7055 0.00000
328 6.7435 0.00000
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330 6.7960 0.00000
331 6.8184 0.00000
332 6.8417 0.00000
333 6.8547 0.00000
334 6.8841 0.00000
335 6.9450 0.00000
336 6.9787 0.00000
337 6.9898 0.00000
338 7.0303 0.00000
339 7.0416 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7745 2.00000
3 -21.7155 2.00000
4 -21.6336 2.00000
5 -21.5417 2.00000
6 -21.4980 2.00000
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334 6.9308 0.00000
335 6.9585 0.00000
336 6.9783 0.00000
337 7.0054 0.00000
338 7.0179 0.00000
339 7.0539 0.00000
--------------------------------------------------------------------------------------------------------
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
19.202 26.796 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.796 37.397 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.002 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.201 0.012 0.073 -0.082 -0.007 -0.032
-7.077 3.881 -0.119 -0.007 -0.041 0.047 0.004 0.019
0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.012 -0.007 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
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-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 57513.10928 57643.83081-69133.95578 -2.45907 308.30857 -160.92451
Hartree 67589.48881 67334.41748-56922.01012 24.72817 326.12713 -77.67934
E(xc) -2608.78225 -2606.94707 -2608.44874 0.73619 -0.08999 -0.29019
Local ************************118156.84300 -2.18154 -642.72526 200.64506
n-local -801.83691 -792.21807 -777.51306 -9.89763 -2.45445 -2.31856
augment 336.46974 330.33031 328.63675 0.21585 0.60893 2.64782
Kinetic 10547.13374 10450.05788 10422.40296 0.15587 7.87041 39.12651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.8421703 -31.9584066 -50.4477822 11.2978464 -2.3546452 1.2067874
in kB -16.4518821 -23.0177751 -36.3345932 8.1371794 -1.6959135 0.8691785
external PRESSURE = -25.2680835 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
-----------------------------------------------------------------------------------------------
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0.802E+02 -.145E+03 -.685E+03 -.928E+02 0.168E+03 0.658E+03 0.126E+02 -.228E+02 0.270E+02 -.153E-03 0.210E-03 0.976E-03
-.848E+02 0.730E+02 -.918E+03 0.750E+02 -.103E+03 0.931E+03 0.102E+02 0.311E+02 -.126E+02 0.333E-03 -.388E-03 0.437E-03
0.103E+03 -.115E+03 -.825E+03 -.122E+03 0.129E+03 0.813E+03 0.237E+02 -.170E+02 0.139E+02 -.283E-03 0.624E-04 0.311E-03
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.114E-04 -.705E-04 -.334E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.672E-04 -.100E-03 0.115E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.234E-05 -.342E-05 0.372E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.736E-04 0.639E-04 0.310E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.367E-05 -.629E-04 0.428E-05
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.201E-04 -.987E-04 0.156E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.174E-04 -.290E-04 0.731E-04
-.418E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.135E-04 0.649E-04 0.410E-04
-.290E+02 0.388E+02 -.271E+02 0.345E+02 -.421E+02 0.224E+02 -.542E+01 0.322E+01 0.466E+01 0.645E-04 -.761E-04 0.634E-04
0.453E+02 0.541E+02 -.950E+02 -.511E+02 -.588E+02 0.916E+02 0.577E+01 0.463E+01 0.340E+01 -.765E-04 -.146E-04 0.572E-04
0.482E+02 -.749E+02 -.146E+03 -.533E+02 0.815E+02 0.145E+03 0.501E+01 -.660E+01 0.518E+00 0.887E-05 0.606E-05 0.572E-04
-.256E+02 0.745E+02 -.161E+03 0.279E+02 -.823E+02 0.161E+03 -.229E+01 0.779E+01 -.339E+00 -.539E-04 -.453E-04 0.175E-03
0.260E+02 -.366E+01 -.196E+03 -.303E+02 0.111E+01 0.202E+03 0.420E+01 0.258E+01 -.647E+01 -.668E-04 -.121E-04 0.219E-03
-.783E+02 -.408E+02 -.161E+03 0.835E+02 0.443E+02 0.162E+03 -.633E+01 -.389E+01 -.143E+01 0.878E-05 -.781E-04 0.269E-04
-.153E+02 0.581E+01 -.164E+03 0.153E+02 -.574E+01 0.164E+03 -.202E+01 0.126E+01 -.387E+01 -.324E-04 -.280E-04 -.796E-04
0.409E+02 -.702E+02 -.186E+03 -.417E+02 0.718E+02 0.189E+03 0.161E+01 -.355E+01 -.480E+01 -.173E-05 0.196E-04 0.137E-03
-----------------------------------------------------------------------------------------------
-.845E+02 -.869E+02 0.416E+02 0.966E-12 -.711E-13 0.509E-11 0.844E+02 0.869E+02 -.416E+02 0.110E-02 -.298E-02 0.303E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.007752 0.073256 0.141871
3.59852 1.21201 7.19910 -0.070813 -0.058997 -0.003916
2.96143 0.86698 14.27221 -0.069370 0.010705 0.053637
0.93550 3.87752 3.50982 -0.001127 -0.035420 0.032598
0.86725 3.72603 10.84013 -0.151692 0.400901 -0.531505
3.38170 3.61775 5.35951 -0.006151 0.016471 -0.024753
3.33048 3.39986 12.57930 0.022931 -0.007505 0.005198
1.21249 6.15458 8.95201 -0.092405 -0.194206 0.249786
3.65594 6.08705 7.18763 -0.019764 0.009185 0.099888
3.12727 5.81119 14.42870 0.165461 0.318685 0.605940
1.06302 8.73520 3.43736 0.004430 -0.002719 0.025546
0.81718 8.54004 10.86348 0.277512 -0.113625 -0.032939
3.46113 8.49872 5.35635 -0.013052 -0.034044 -0.026315
3.32759 8.18955 12.62572 -0.055262 0.089341 -0.061211
6.04509 1.69179 9.06343 0.028245 -0.050220 -0.142846
8.42924 0.96791 7.22369 0.068469 -0.026797 -0.039295
7.92283 1.18464 14.44556 0.028188 0.117688 0.108662
5.77098 3.59982 3.48316 0.047530 -0.010063 0.053081
5.80366 4.14238 10.80307 -0.205794 0.823748 -0.160235
8.20936 3.39079 5.37960 0.028820 0.036658 -0.023967
8.12675 3.44331 12.55957 -0.113979 -0.009081 0.053455
6.11699 6.61877 9.02632 -0.062391 -0.057539 0.165996
8.49158 5.89577 7.15046 0.043170 0.028696 0.073753
7.96340 6.40655 15.27525 -0.210968 -0.293187 0.121299
5.84218 8.47711 3.46119 0.041155 0.001419 0.058950
5.70641 9.01642 10.85556 0.375236 -0.662249 0.649966
8.30775 8.28976 5.30811 -0.000572 0.014978 -0.043781
8.15559 8.34161 12.76754 -0.027188 0.051942 0.021744
9.40280 3.77990 15.24162 -0.195514 -0.004168 0.069999
5.30251 2.09482 15.26307 0.060315 0.125752 0.068879
5.81066 4.86788 16.71456 -0.287447 0.768376 2.773095
0.65333 0.17188 2.42458 -0.010965 -0.010360 -0.003566
0.74994 0.30361 10.27605 -0.124084 0.026048 -0.109374
2.89341 2.36961 6.29161 0.000940 0.024342 0.006836
2.97110 1.82954 12.94669 0.000246 0.033094 -0.018251
1.46045 2.64167 2.52413 0.007338 0.033159 -0.012715
1.47769 2.71859 9.72552 -0.022149 -0.153423 -0.107941
4.03057 4.79419 6.27937 0.020354 -0.087623 -0.032788
3.46454 4.29007 13.94890 0.058833 0.569869 0.525386
4.48867 3.03385 4.31613 0.035896 -0.019961 -0.018871
4.32554 3.67707 11.26406 -0.483268 -0.667458 1.321320
2.12600 4.26732 4.55778 -0.048767 0.021517 -0.009200
1.88809 3.95916 12.04460 0.038784 0.027430 0.035898
2.56083 0.70821 8.35057 0.040078 -0.003429 -0.043972
1.47377 0.71665 14.92673 0.012757 -0.000233 -0.009364
0.09234 1.43359 7.87808 -0.041220 0.023929 -0.057489
8.73344 2.24901 15.41330 -0.003152 0.014200 -0.041932
0.45069 5.09392 2.57366 -0.007841 -0.003158 0.003352
0.64666 5.15975 10.10701 -0.231847 0.140902 -0.413443
2.96019 7.25541 6.28748 -0.016512 0.062247 -0.035608
3.66163 6.70171 13.14901 0.019924 -0.230395 0.373821
1.57142 7.45479 2.50207 0.003288 -0.010797 -0.007059
1.35941 7.60751 9.65855 -0.028952 0.098953 0.008964
4.06550 9.69238 6.28906 0.021888 -0.043691 -0.007191
3.63892 9.19437 13.86515 0.016186 -0.029156 -0.004006
4.59993 7.91068 4.35144 0.027115 0.002139 -0.002522
4.24174 8.50351 11.33393 0.360000 0.180180 -0.382623
2.23129 9.13437 4.50555 -0.034215 0.023139 -0.002564
1.77942 8.44303 12.17448 0.037504 -0.018170 0.028078
2.65578 5.64968 8.40041 0.061229 0.022240 -0.088692
0.23574 6.28246 7.66394 -0.020826 0.058360 -0.092181
9.06001 5.28596 15.87989 0.009989 0.020772 0.025148
5.39286 9.64919 2.45196 0.008881 -0.014887 -0.011544
5.56414 0.80571 10.34677 0.088555 -0.040917 0.207571
7.92117 1.92295 6.01240 -0.026747 0.038116 0.011835
7.62399 1.95171 13.02303 0.015815 -0.009769 -0.026996
6.29447 2.33133 2.54012 -0.012847 0.015871 -0.010094
6.37552 3.18754 9.61375 0.068243 -0.071635 0.146591
8.52188 4.35878 6.64657 -0.006815 -0.102699 -0.063315
8.93827 4.18217 13.73143 0.036705 0.037437 -0.039928
9.45771 3.23266 4.35854 0.069321 -0.026597 -0.028898
9.17844 3.20512 11.41567 1.210406 -0.313589 -1.869510
6.93539 3.97313 4.56129 -0.059984 0.016471 -0.015401
6.83787 4.25371 12.05614 -0.030607 0.015791 -0.045775
7.34988 0.97375 8.43341 -0.073632 0.022603 0.045819
6.51022 0.94188 15.25648 0.013432 -0.076511 -0.030754
4.90850 1.83569 7.92020 0.049565 0.010234 0.050105
3.84288 1.45094 15.52964 -0.252634 -0.229678 -0.077339
5.35614 4.78866 2.48025 -0.006916 0.006553 -0.033844
5.68422 5.66589 10.26642 -0.179932 0.060286 -0.351794
8.00619 6.80270 5.89388 -0.029941 0.049623 -0.025027
8.07522 7.00300 13.73276 0.051892 0.039507 -0.111806
6.33458 7.19421 2.52223 0.006896 0.008512 -0.009413
6.27448 8.11851 9.63065 -0.004747 0.096975 -0.095935
8.62408 9.22829 6.60010 0.011022 -0.042620 -0.011780
8.63211 9.53225 13.90316 0.007151 -0.013431 -0.020075
9.55504 8.15649 4.28762 0.073723 -0.023891 -0.014329
9.08290 8.09782 11.38952 -0.753628 0.258949 1.720872
7.03777 8.88650 4.49301 -0.074792 0.046170 -0.032879
6.71621 8.84639 12.16685 -0.036501 0.006244 -0.035597
7.51958 6.08489 8.43223 -0.008756 -0.012279 -0.037695
6.54543 5.58727 15.41336 -0.738142 0.164347 0.161273
5.02470 6.66391 7.83341 -0.016999 0.017993 -0.076905
3.88134 6.03653 15.93663 -0.715821 0.631765 -0.555047
5.51774 3.26396 16.33798 -0.527363 1.379637 0.209925
5.29487 2.66365 13.72006 -0.025948 0.000188 -0.190469
8.09008 7.60768 16.37526 0.055696 0.100712 0.072425
1.17817 3.56109 15.75696 0.124225 -0.002869 -0.009053
1.58437 6.31886 14.61423 -0.000143 -0.058842 -0.003851
7.02290 4.45818 17.83883 0.419244 0.824835 0.014477
4.65697 5.93910 18.06473 4.255438 -3.274445 2.235928
0.96103 1.11568 2.52083 0.002395 -0.016049 -0.008096
1.90207 2.92574 1.70741 0.007140 -0.015677 0.004383
0.89076 5.98822 2.57460 0.008631 0.005313 -0.002824
2.00258 7.70348 1.66802 -0.000248 -0.011471 0.019345
5.72800 0.84158 2.53904 0.004893 -0.012287 -0.023259
6.67070 2.59686 1.68494 0.002815 -0.011260 0.007528
5.73064 5.71084 2.54542 0.014494 0.015778 -0.003569
6.72419 7.44694 1.66909 0.007481 -0.016751 0.014177
5.98549 2.24643 13.15955 0.012176 -0.004785 -0.032909
0.79505 0.16080 14.49564 -0.013581 -0.000815 -0.002127
7.49296 8.36909 16.28541 -0.003700 0.013061 0.025526
1.43315 2.61524 15.78348 0.017824 -0.014466 0.007199
1.10160 5.99382 15.39896 -0.064578 0.035714 0.005506
7.84174 4.99960 18.00861 -1.198279 -0.335726 -0.382434
5.17234 5.62286 19.03110 -1.984613 1.329362 -3.762583
3.57249 6.65892 16.73215 0.905060 -1.926749 -2.077661
-----------------------------------------------------------------------------------
total drift: -0.002154 -0.036702 0.049541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.3253944481 eV
energy without entropy= -844.3369981263 energy(sigma->0) = -844.32926234
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.471 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.948 0.465 2.034
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.996 0.525 2.147
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 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.938 0.463 2.020
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.622 0.953 0.471 2.046
30 0.629 0.987 0.506 2.122
31 0.599 0.804 0.347 1.750
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 4.221
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 1.235 2.992 0.006 4.232
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 3.008 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 1.238 2.984 0.006 4.229
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 3.004 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 1.242 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 4.240
70 1.242 3.000 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
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 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.974 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 2.970 0.004 4.203
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 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.965 0.006 4.210
93 1.231 3.007 0.005 4.242
94 1.236 2.918 0.007 4.161
95 1.231 2.984 0.005 4.219
96 1.246 2.983 0.011 4.239
97 1.243 2.957 0.011 4.211
98 1.246 2.958 0.011 4.215
99 1.245 2.959 0.011 4.215
100 1.244 2.923 0.009 4.176
101 1.276 2.741 0.006 4.023
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.146 0.005 0.000 0.151
116 0.122 0.002 0.000 0.124
117 0.124 0.004 0.000 0.128
--------------------------------------------------
tot 108.07 238.83 15.96 362.86
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1069.944
User time (sec): 877.276
System time (sec): 192.668
Elapsed time (sec): 1070.201
Maximum memory used (kb): 944844.
Average memory used (kb): N/A
Minor page faults: 299470
Major page faults: 0
Voluntary context switches: 22294