./iterations/neb0_image02_iter36_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 07:34:52
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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 51 1.62 55 1.63 57 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.572 0.510 0.695- 92 1.63 100 1.63 95 1.63 94 1.67
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.384 0.688 0.567- 14 1.62 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 12 1.64 14 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 17 1.64 21 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.842 0.718 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.671 0.578 0.647- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.586 0.680- 10 1.66 31 1.67
95 0.569 0.343 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.180 0.644 0.632- 114 0.97 10 1.63
100 0.625 0.539 0.760- 115 0.97 31 1.63
101 0.380 0.682 0.795- 117 0.97 116 1.00
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.127 0.611 0.664- 99 0.97
115 0.723 0.534 0.766- 100 0.97
116 0.469 0.631 0.799- 101 1.00
117 0.365 0.684 0.754- 101 0.97
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)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.302016190 0.087449730 0.608459180
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345401940 0.345222030 0.536273680
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335046000 0.588517100 0.619590820
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346911300 0.837166510 0.539513080
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814200010 0.121423710 0.616712800
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838994100 0.352830780 0.535889960
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819366260 0.655834050 0.649846580
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842198380 0.855860680 0.544405290
0.965457540 0.386288930 0.651101210
0.542738130 0.214464900 0.648008830
0.572280530 0.510196870 0.695040320
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299413610 0.185849060 0.551858070
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360400620 0.434958430 0.595169810
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198989360 0.406986740 0.513288850
0.267386660 0.070075480 0.356091680
0.151135320 0.069633960 0.637387780
0.014060210 0.144516440 0.335923740
0.896369150 0.230084710 0.658550590
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.383525200 0.688278960 0.566633130
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376794450 0.944764150 0.591153960
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187787430 0.861501630 0.519416030
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920264770 0.535664140 0.679672640
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785592940 0.200716450 0.556119520
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924223880 0.427897530 0.585817680
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706409260 0.435332930 0.514305920
0.758857240 0.097326340 0.359627710
0.667627750 0.097909790 0.650381240
0.508313220 0.185781620 0.337721450
0.393138750 0.149943360 0.661589200
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.842208110 0.718310400 0.584857830
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887339710 0.978455540 0.593578300
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693640470 0.905886620 0.519084140
0.776272950 0.621851440 0.359577360
0.671491450 0.578026160 0.646801550
0.520238550 0.681272050 0.334016810
0.422477550 0.586055550 0.680330610
0.568581160 0.343299700 0.689818960
0.539925220 0.263296650 0.580515830
0.827581850 0.776672760 0.698173900
0.121670650 0.366320800 0.673700950
0.180413050 0.643807590 0.632167620
0.624987850 0.538562690 0.759977480
0.379914450 0.681661170 0.794791680
0.103209170 0.111891680 0.107252070
0.199782210 0.297647160 0.072531480
0.095997370 0.611930840 0.109547030
0.210096160 0.787957310 0.070850130
0.592413900 0.083762460 0.108029380
0.689157360 0.263895470 0.071572350
0.592684210 0.583464760 0.108301390
0.694646070 0.761629530 0.070895660
0.615714550 0.224905880 0.557903470
0.081020430 0.012490320 0.619437920
0.767615410 0.855840890 0.694613740
0.150148940 0.270001080 0.675827680
0.127011920 0.610572040 0.664272710
0.723279680 0.534010770 0.766396440
0.468543100 0.630529700 0.798790020
0.365270040 0.684295700 0.753726710
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)
0.12820907 0.12787822 0.38580596
0.37387822 0.12177677 0.30694170
0.30201619 0.08744973 0.60845918
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34540194 0.34522203 0.53627368
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33504600 0.58851710 0.61959082
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34691130 0.83716651 0.53951308
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81420001 0.12142371 0.61671280
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83899410 0.35283078 0.53588996
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81936626 0.65583405 0.64984658
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84219838 0.85586068 0.54440529
0.96545754 0.38628893 0.65110121
0.54273813 0.21446490 0.64800883
0.57228053 0.51019687 0.69504032
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29941361 0.18584906 0.55185807
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36040062 0.43495843 0.59516981
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19898936 0.40698674 0.51328885
0.26738666 0.07007548 0.35609168
0.15113532 0.06963396 0.63738778
0.01406021 0.14451644 0.33592374
0.89636915 0.23008471 0.65855059
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38352520 0.68827896 0.56663313
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37679445 0.94476415 0.59115396
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18778743 0.86150163 0.51941603
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92026477 0.53566414 0.67967264
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78559294 0.20071645 0.55611952
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92422388 0.42789753 0.58581768
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70640926 0.43533293 0.51430592
0.75885724 0.09732634 0.35962771
0.66762775 0.09790979 0.65038124
0.50831322 0.18578162 0.33772145
0.39313875 0.14994336 0.66158920
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84220811 0.71831040 0.58485783
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88733971 0.97845554 0.59357830
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69364047 0.90588662 0.51908414
0.77627295 0.62185144 0.35957736
0.67149145 0.57802616 0.64680155
0.52023855 0.68127205 0.33401681
0.42247755 0.58605555 0.68033061
0.56858116 0.34329970 0.68981896
0.53992522 0.26329665 0.58051583
0.82758185 0.77667276 0.69817390
0.12167065 0.36632080 0.67370095
0.18041305 0.64380759 0.63216762
0.62498785 0.53856269 0.75997748
0.37991445 0.68166117 0.79479168
0.10320917 0.11189168 0.10725207
0.19978221 0.29764716 0.07253148
0.09599737 0.61193084 0.10954703
0.21009616 0.78795731 0.07085013
0.59241390 0.08376246 0.10802938
0.68915736 0.26389547 0.07157235
0.59268421 0.58346476 0.10830139
0.69464607 0.76162953 0.07089566
0.61571455 0.22490588 0.55790347
0.08102043 0.01249032 0.61943792
0.76761541 0.85584089 0.69461374
0.15014894 0.27000108 0.67582768
0.12701192 0.61057204 0.66427271
0.72327968 0.53401077 0.76639644
0.46854310 0.63052970 0.79879002
0.36527004 0.68429570 0.75372671
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94294240 0.85213815 14.25478696
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36570703 3.36395393 12.56364817
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26479544 5.73469895 14.51557546
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38041472 8.15761837 12.63953979
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93382544 1.18319149 14.44815013
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17542699 3.43809603 12.55465850
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98416703 6.39065685 15.22439773
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20665052 8.33978034 12.75415292
9.40772722 3.76412295 15.25379080
5.28861401 2.08981461 15.18134351
5.57648461 4.97152156 16.28318220
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91758203 1.81097271 12.92875427
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51185897 4.23837413 13.94344785
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93901600 3.96580903 12.02516693
2.60550118 0.68283790 8.34240193
1.47271092 0.67853559 14.93251695
0.13700719 1.40821444 7.86991389
8.73450784 2.24201904 15.42831249
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.73719228 6.70681044 13.27489965
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67160570 9.20608420 13.84936581
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82986081 8.39474756 12.16871254
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96735440 5.21968279 15.92315311
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65506900 1.95584532 13.02859016
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00593324 4.16957046 13.72434915
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88347788 4.24202338 12.04899452
7.39454778 0.94837900 8.42524291
6.50557844 0.95406432 15.23692357
4.95316668 1.81031556 7.91203006
3.83086978 1.46109608 15.49950007
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.20674533 6.99944640 13.70186209
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64652208 9.53438389 13.90616247
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75905470 8.82724911 12.16093712
7.56425203 6.05951942 8.42406333
6.54322757 5.63247187 15.15305974
5.06937091 6.63853286 7.82523894
4.11675644 5.71071282 15.93856783
5.54043677 3.34522213 16.16085785
5.26120412 2.56564681 13.60013910
8.06422237 7.56814791 16.35659471
1.18559775 3.56954710 15.78325027
1.75800249 6.27346718 14.81022071
6.09008161 5.24792719 17.80450921
3.70200797 6.64232457 18.62012515
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
5.99971960 2.19155486 13.07038397
0.78948900 0.12170967 14.51199337
7.47989019 8.33958750 16.27318842
1.46309932 2.63097692 15.83307462
1.23764479 5.94960934 15.56236848
7.04786865 5.20357183 17.95489055
4.56563390 6.14408317 18.71379698
3.55930816 6.66799628 17.65806817
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1346
Maximum index for augmentation-charges 1358 (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) : 0.4232869E+04 (-0.2386486E+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 = 45905.99766939
-Hartree energ DENC = -76011.10295664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90938266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00082163
eigenvalues EBANDS = -1934.99614365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.86868980 eV
energy without entropy = 4232.86786818 energy(sigma->0) = 4232.86841593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663335E+04 (-0.4562368E+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 = 45905.99766939
-Hartree energ DENC = -76011.10295664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90938266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01853448
eigenvalues EBANDS = -6598.34853127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.46598496 eV
energy without entropy = -430.48451944 energy(sigma->0) = -430.47216312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128568E+03 (-0.5106551E+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 = 45905.99766939
-Hartree energ DENC = -76011.10295664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90938266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166495
eigenvalues EBANDS = -7111.19844839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.32277162 eV
energy without entropy = -943.33443656 energy(sigma->0) = -943.32665993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220449E+02 (-0.1215915E+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 = 45905.99766939
-Hartree energ DENC = -76011.10295664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90938266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164745
eigenvalues EBANDS = -7123.40291988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52726060 eV
energy without entropy = -955.53890806 energy(sigma->0) = -955.53114309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4008323E+00 (-0.4002882E+00)
number of electron 559.9999616 magnetization
augmentation part 51.8897516 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -76011.10295664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90938266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164514
eigenvalues EBANDS = -7123.80374985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.92809289 eV
energy without entropy = -955.93973803 energy(sigma->0) = -955.93197460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080831E+03 (-0.4708979E+02)
number of electron 559.9999681 magnetization
augmentation part 42.2485092 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77315.49474426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87139721
PAW double counting = 45920.42769367 -45523.80191015
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.57389801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.84502534 eV
energy without entropy = -847.85662115 energy(sigma->0) = -847.84889061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4646594E+00 (-0.1443413E+01)
number of electron 559.9999683 magnetization
augmentation part 41.5675292 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77523.31074164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02879460
PAW double counting = 65596.37307046 -65199.42444284
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.77348279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38036597 eV
energy without entropy = -847.39196182 energy(sigma->0) = -847.38423125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3369028E+00 (-0.9674359E-01)
number of electron 559.9999682 magnetization
augmentation part 41.7818887 magnetization
Broyden mixing:
rms(total) = 0.59302E+00 rms(broyden)= 0.59300E+00
rms(prec ) = 0.61032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
1.0862 1.0862 2.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77619.68914308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98901773
PAW double counting = 75641.79577648 -75244.90231216
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5481.96323834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04346314 eV
energy without entropy = -847.05505898 energy(sigma->0) = -847.04732842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4711841E-01 (-0.4125648E-01)
number of electron 559.9999682 magnetization
augmentation part 41.7068161 magnetization
Broyden mixing:
rms(total) = 0.85669E-01 rms(broyden)= 0.85624E-01
rms(prec ) = 0.96300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
2.5225 1.0361 1.0361 1.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77743.09907974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88702280
PAW double counting = 83470.71976636 -83074.40591034
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5363.82458004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99634473 eV
energy without entropy = -847.00794057 energy(sigma->0) = -847.00021001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6875557E-02 (-0.7321772E-02)
number of electron 559.9999682 magnetization
augmentation part 41.6641153 magnetization
Broyden mixing:
rms(total) = 0.60063E-01 rms(broyden)= 0.60034E-01
rms(prec ) = 0.68254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
2.5536 1.6366 1.0243 1.0243 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77766.08798811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44736479
PAW double counting = 83059.71651597 -82663.36755162
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5341.43799755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00322028 eV
energy without entropy = -847.01481613 energy(sigma->0) = -847.00708557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1495890E-04 (-0.6669717E-03)
number of electron 559.9999682 magnetization
augmentation part 41.6772975 magnetization
Broyden mixing:
rms(total) = 0.34270E-01 rms(broyden)= 0.34267E-01
rms(prec ) = 0.43093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.5061 2.2387 1.0312 1.0312 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77776.48470811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54879605
PAW double counting = 82849.81855681 -82453.38944488
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5331.22284142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00320532 eV
energy without entropy = -847.01480117 energy(sigma->0) = -847.00707061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1385745E-02 (-0.7001262E-03)
number of electron 559.9999682 magnetization
augmentation part 41.6776154 magnetization
Broyden mixing:
rms(total) = 0.11826E-01 rms(broyden)= 0.11814E-01
rms(prec ) = 0.20990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.9520 2.5204 1.1480 1.1480 0.9112 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77793.43356944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69314305
PAW double counting = 82521.99388151 -82125.49728511
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5314.48719732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00459107 eV
energy without entropy = -847.01618692 energy(sigma->0) = -847.00845635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3450097E-02 (-0.4615762E-03)
number of electron 559.9999682 magnetization
augmentation part 41.6826774 magnetization
Broyden mixing:
rms(total) = 0.13541E-01 rms(broyden)= 0.13535E-01
rms(prec ) = 0.17652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.1378 2.5416 1.1338 1.1338 1.1528 1.1528 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77806.10010026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76417878
PAW double counting = 82420.19975344 -82023.65352988
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5301.94477949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00804117 eV
energy without entropy = -847.01963701 energy(sigma->0) = -847.01190645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4135156E-02 (-0.2992623E-03)
number of electron 559.9999682 magnetization
augmentation part 41.6824658 magnetization
Broyden mixing:
rms(total) = 0.95007E-02 rms(broyden)= 0.94921E-02
rms(prec ) = 0.12318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
3.4153 2.4703 2.0941 1.1534 1.1534 0.9003 1.0361 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77813.35058668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78853907
PAW double counting = 82468.17036746 -82071.62319666
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5294.72373574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01217632 eV
energy without entropy = -847.02377217 energy(sigma->0) = -847.01604161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4727250E-02 (-0.1184741E-03)
number of electron 559.9999682 magnetization
augmentation part 41.6797733 magnetization
Broyden mixing:
rms(total) = 0.35943E-02 rms(broyden)= 0.35879E-02
rms(prec ) = 0.55183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
4.7785 2.7528 2.4910 1.0971 1.0971 1.0729 1.0729 0.9136 0.9136 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77821.34789411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82434138
PAW double counting = 82563.26030460 -82166.72310848
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.75698320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01690357 eV
energy without entropy = -847.02849942 energy(sigma->0) = -847.02076886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2394773E-02 (-0.4143508E-04)
number of electron 559.9999682 magnetization
augmentation part 41.6788349 magnetization
Broyden mixing:
rms(total) = 0.38335E-02 rms(broyden)= 0.38323E-02
rms(prec ) = 0.45048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
5.3213 2.8374 2.4695 1.0478 1.0478 1.2493 1.0219 1.0219 1.1103 0.9346
0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77825.75514064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82859947
PAW double counting = 82583.43136177 -82186.89734345
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.35321173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01929835 eV
energy without entropy = -847.03089419 energy(sigma->0) = -847.02316363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1068956E-02 (-0.2491373E-04)
number of electron 559.9999682 magnetization
augmentation part 41.6790414 magnetization
Broyden mixing:
rms(total) = 0.26783E-02 rms(broyden)= 0.26762E-02
rms(prec ) = 0.31429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7073
5.6176 2.8321 2.4623 1.0105 1.0105 1.2266 1.2266 1.3094 1.0540 1.0540
0.8418 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77826.86801486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82258567
PAW double counting = 82568.09602838 -82171.56267830
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.23472443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02036730 eV
energy without entropy = -847.03196315 energy(sigma->0) = -847.02423258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6855019E-03 (-0.3412318E-05)
number of electron 559.9999682 magnetization
augmentation part 41.6793158 magnetization
Broyden mixing:
rms(total) = 0.14045E-02 rms(broyden)= 0.14042E-02
rms(prec ) = 0.17869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
6.7540 3.1805 2.4977 2.4977 0.9658 0.9658 1.1760 1.1760 0.8695 1.0335
1.0335 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77827.54791142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82011273
PAW double counting = 82558.18319815 -82161.65045925
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.55242925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02105280 eV
energy without entropy = -847.03264865 energy(sigma->0) = -847.02491809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5887796E-03 (-0.4117257E-05)
number of electron 559.9999682 magnetization
augmentation part 41.6795845 magnetization
Broyden mixing:
rms(total) = 0.72272E-03 rms(broyden)= 0.72198E-03
rms(prec ) = 0.87982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
7.0844 3.3964 2.5961 2.4924 0.9861 0.9861 1.2144 1.2144 1.0209 1.0209
0.8664 0.8664 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77828.28926642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81758837
PAW double counting = 82550.41314145 -82153.88120821
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.80833301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02164158 eV
energy without entropy = -847.03323743 energy(sigma->0) = -847.02550687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1057586E-03 (-0.3126830E-05)
number of electron 559.9999682 magnetization
augmentation part 41.6793817 magnetization
Broyden mixing:
rms(total) = 0.65616E-03 rms(broyden)= 0.65500E-03
rms(prec ) = 0.73728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
7.3204 3.5393 2.8009 2.4827 1.2320 1.2320 0.9820 0.9820 1.1493 1.1154
0.9348 0.9348 0.9178 0.8646 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77828.45276545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81989033
PAW double counting = 82552.08381264 -82155.55159272
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.64752837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02174734 eV
energy without entropy = -847.03334319 energy(sigma->0) = -847.02561262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3882933E-04 (-0.3108839E-06)
number of electron 559.9999682 magnetization
augmentation part 41.6795060 magnetization
Broyden mixing:
rms(total) = 0.57503E-03 rms(broyden)= 0.57499E-03
rms(prec ) = 0.62498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
7.3967 3.7363 2.8015 2.4495 1.6451 0.9678 0.9678 1.1938 1.1938 0.9898
0.9898 1.0479 1.0479 0.8820 0.8820 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77828.50578515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81983943
PAW double counting = 82551.32693682 -82154.79367674
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.59553676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02178617 eV
energy without entropy = -847.03338202 energy(sigma->0) = -847.02565145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2178048E-04 (-0.2044628E-06)
number of electron 559.9999682 magnetization
augmentation part 41.6795438 magnetization
Broyden mixing:
rms(total) = 0.26552E-03 rms(broyden)= 0.26541E-03
rms(prec ) = 0.30286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
7.7933 4.6623 2.9354 2.4967 2.2377 0.9860 0.9860 1.1972 1.1972 0.9792
0.9792 1.0165 1.0165 1.0363 1.0363 0.8500 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77828.55209303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82034716
PAW double counting = 82553.74671728 -82157.21289143
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.55032417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02180795 eV
energy without entropy = -847.03340380 energy(sigma->0) = -847.02567323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1014813E-04 (-0.1572492E-06)
number of electron 559.9999682 magnetization
augmentation part 41.6795003 magnetization
Broyden mixing:
rms(total) = 0.11741E-03 rms(broyden)= 0.11724E-03
rms(prec ) = 0.13905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
7.7772 4.8548 2.8823 2.4954 2.4954 0.9879 0.9879 1.1013 1.1013 1.2663
1.2663 1.2816 0.9863 0.9863 1.0032 0.8664 0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77828.61943711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82128492
PAW double counting = 82554.44749489 -82157.91337440
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.48422263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02181810 eV
energy without entropy = -847.03341395 energy(sigma->0) = -847.02568338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2830449E-05 (-0.6688945E-07)
number of electron 559.9999682 magnetization
augmentation part 41.6795003 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.99766939
-Hartree energ DENC = -77828.64818284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82156622
PAW double counting = 82554.77121485 -82158.23727981
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.45557560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02182093 eV
energy without entropy = -847.03341678 energy(sigma->0) = -847.02568621
--------------------------------------------------------------------------------------------------------
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 -90.3133 2 -90.3017 3 -90.2232 4 -89.9498 5 -90.0774
6 -90.2200 7 -90.4231 8 -90.1866 9 -90.2438 10 -90.1907
11 -89.9211 12 -90.4478 13 -90.2069 14 -90.3734 15 -90.4615
16 -90.2836 17 -91.2134 18 -89.9648 19 -90.4066 20 -90.1917
21 -90.4934 22 -90.2484 23 -90.1748 24 -90.7225 25 -89.9427
26 -90.5888 27 -90.1852 28 -91.2220 29 -90.8269 30 -90.6662
31 -90.5977 32 -75.4350 33 -76.3229 34 -76.1520 35 -76.0011
36 -76.4496 37 -76.1285 38 -76.1441 39 -75.9046 40 -76.0588
41 -76.2495 42 -76.0673 43 -75.7263 44 -76.1986 45 -76.3232
46 -76.2003 47 -76.7800 48 -75.4641 49 -75.9843 50 -76.1032
51 -76.1547 52 -76.4148 53 -76.2130 54 -76.1597 55 -76.1907
56 -76.0458 57 -76.3359 58 -76.0464 59 -76.3525 60 -76.1238
61 -76.0757 62 -76.5960 63 -75.4653 64 -76.5178 65 -76.1342
66 -76.9612 67 -76.5035 68 -76.4378 69 -76.1182 70 -76.6304
71 -76.0694 72 -76.3848 73 -76.0543 74 -76.5653 75 -76.2775
76 -76.8107 77 -76.2934 78 -76.3974 79 -75.4915 80 -76.1199
81 -76.0890 82 -76.5868 83 -76.4843 84 -76.2509 85 -76.1611
86 -76.9712 87 -76.0445 88 -76.5578 89 -76.0360 90 -76.5099
91 -76.1840 92 -76.3573 93 -76.1928 94 -76.2610 95 -76.6391
96 -76.5663 97 -76.3690 98 -76.3888 99 -76.0095 100 -76.5723
101 -74.5846 102 -38.9227 103 -40.6582 104 -38.9581 105 -40.6081
106 -38.9382 107 -40.7083 108 -38.9666 109 -40.6856 110 -40.4997
111 -40.3420 112 -40.6252 113 -40.2610 114 -40.1637 115 -40.8329
116 -38.3020 117 -38.6381
E-fermi : -1.1159 XC(G=0): -6.1465 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8926 2.00000
3 -21.8743 2.00000
4 -21.7885 2.00000
5 -21.6599 2.00000
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258 -3.1114 2.00000
259 -3.0884 2.00000
260 -3.0840 2.00000
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262 -3.0561 2.00000
263 -3.0306 2.00000
264 -3.0061 2.00000
265 -2.9871 2.00000
266 -2.9703 2.00000
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268 -2.9263 2.00000
269 -2.8692 2.00000
270 -2.8440 2.00000
271 -2.8073 2.00000
272 -2.7378 2.00000
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275 -2.6573 2.00000
276 -2.5574 2.00000
277 -2.4995 2.00000
278 -2.4639 2.00000
279 -2.4218 2.00000
280 -1.2843 2.00002
281 2.5207 -0.00000
282 3.1353 -0.00000
283 3.6159 -0.00000
284 4.0065 -0.00000
285 4.3374 0.00000
286 4.4688 0.00000
287 4.5001 0.00000
288 4.5509 0.00000
289 4.6049 0.00000
290 4.8144 0.00000
291 4.8445 0.00000
292 5.0911 0.00000
293 5.1589 0.00000
294 5.1906 0.00000
295 5.2360 0.00000
296 5.2906 0.00000
297 5.3449 0.00000
298 5.3848 0.00000
299 5.4559 0.00000
300 5.4843 0.00000
301 5.6015 0.00000
302 5.6264 0.00000
303 5.7132 0.00000
304 5.7234 0.00000
305 5.8516 0.00000
306 5.9022 0.00000
307 5.9597 0.00000
308 6.0073 0.00000
309 6.0773 0.00000
310 6.1073 0.00000
311 6.1956 0.00000
312 6.2201 0.00000
313 6.2354 0.00000
314 6.2495 0.00000
315 6.3317 0.00000
316 6.3505 0.00000
317 6.3606 0.00000
318 6.4155 0.00000
319 6.4502 0.00000
320 6.5188 0.00000
321 6.5336 0.00000
322 6.5558 0.00000
323 6.5789 0.00000
324 6.5977 0.00000
325 6.6322 0.00000
326 6.6552 0.00000
327 6.6667 0.00000
328 6.7509 0.00000
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330 6.8002 0.00000
331 6.8163 0.00000
332 6.8390 0.00000
333 6.8581 0.00000
334 6.8822 0.00000
335 6.8947 0.00000
336 6.9210 0.00000
337 6.9825 0.00000
338 7.0159 0.00000
339 7.0433 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9621 2.00000
3 -21.8108 2.00000
4 -21.7634 2.00000
5 -21.7019 2.00000
6 -21.6122 2.00000
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339 7.0644 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.017 0.075 -0.082 -0.008 -0.033
-7.077 3.881 -0.118 -0.011 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.017 -0.011 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.075 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -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 57526.24195 57484.66776-69105.10067 -85.81085 434.77911 -169.96240
Hartree 67469.22871 67180.06162-56820.56039 -4.44825 466.42233 -110.75287
E(xc) -2610.92492 -2609.49147 -2611.09902 0.55579 -0.13630 -0.42883
Local ************************118022.29499 95.75916 -920.58131 248.36586
n-local -800.75099 -794.99450 -780.51329 -10.56247 -4.69294 0.67384
augment 335.38036 332.14640 329.73164 0.91851 1.69532 1.96866
Kinetic 10530.34519 10478.80708 10441.03722 12.41270 25.79549 27.83133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9612111 -24.1646364 -40.6123351 8.8245983 3.2816894 -2.3044109
in kB -13.6566537 -17.4043773 -29.2506947 6.3558431 2.3636093 -1.6597327
external PRESSURE = -20.1039086 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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-.329E+02 -.202E+02 -.925E+03 0.609E+01 0.268E+02 0.950E+03 0.266E+02 -.627E+01 -.250E+02 -.156E-03 0.219E-03 0.783E-03
0.109E+03 -.107E+03 -.709E+03 -.135E+03 0.124E+03 0.744E+03 0.264E+02 -.174E+02 -.343E+02 -.539E-03 0.403E-03 0.778E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.629E-05 -.236E-04 -.406E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.582E-05 -.198E-04 -.100E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.216E-04 0.131E-04 -.284E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.279E-05 0.307E-04 -.132E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.257E-05 -.305E-04 -.232E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.107E-04 -.296E-04 -.618E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.197E-04 -.650E-05 -.453E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.705E-06 0.440E-04 -.928E-04
-.341E+02 0.378E+02 -.268E+02 0.400E+02 -.407E+02 0.223E+02 -.580E+01 0.290E+01 0.440E+01 0.238E-04 -.417E-04 0.171E-04
0.455E+02 0.547E+02 -.967E+02 -.514E+02 -.594E+02 0.933E+02 0.582E+01 0.466E+01 0.332E+01 0.326E-04 -.265E-04 0.100E-03
0.465E+02 -.765E+02 -.146E+03 -.514E+02 0.832E+02 0.146E+03 0.492E+01 -.669E+01 0.448E+00 0.394E-05 -.767E-04 0.121E-03
-.251E+02 0.750E+02 -.163E+03 0.275E+02 -.827E+02 0.164E+03 -.248E+01 0.773E+01 -.532E+00 0.199E-04 0.186E-04 0.186E-03
0.363E+02 -.208E+01 -.198E+03 -.409E+02 -.655E+00 0.205E+03 0.466E+01 0.265E+01 -.644E+01 0.128E-05 0.445E-04 0.204E-03
-.910E+02 0.380E+01 -.160E+03 0.992E+02 -.403E+01 0.162E+03 -.820E+01 0.315E+00 -.155E+01 -.126E-05 0.509E-04 0.932E-04
-.504E+02 0.226E+02 -.131E+03 0.559E+02 -.257E+02 0.131E+03 -.645E+01 0.369E+01 -.947E+00 -.101E-03 0.576E-04 0.991E-04
0.324E+02 -.284E+02 -.600E+02 -.338E+02 0.286E+02 0.518E+02 0.142E+01 -.324E+00 0.816E+01 -.573E-04 0.626E-04 0.198E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.257E+02 0.103E+03 0.803E-12 -.497E-13 0.482E-11 0.136E+03 0.258E+02 -.103E+03 -.454E-03 0.636E-03 0.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.021032 0.078587 0.060251
3.64319 1.18663 7.19093 -0.078457 -0.052703 -0.081705
2.94294 0.85214 14.25479 -0.022995 -0.044242 -0.055294
0.98016 3.85214 3.50165 -0.002742 -0.024509 -0.035191
0.91191 3.70066 10.83196 -0.039166 0.523012 -0.574671
3.42637 3.59238 5.35134 -0.006312 0.013747 -0.088598
3.36571 3.36395 12.56365 0.000264 -0.007750 0.084880
1.25716 6.12920 8.94385 -0.105279 -0.221657 0.224614
3.70061 6.06168 7.17946 -0.040632 -0.000795 0.034924
3.26480 5.73470 14.51558 -0.054441 -0.054810 -0.108088
1.10768 8.70983 3.42919 -0.002319 -0.006505 -0.046229
0.86185 8.51466 10.85531 0.448328 -0.209665 -0.009534
3.50580 8.47334 5.34819 -0.024897 -0.026764 -0.092084
3.38041 8.15762 12.63954 0.003144 0.050069 0.010154
6.08976 1.66641 9.05526 0.027050 -0.052068 -0.230996
8.47391 0.94253 7.21552 0.074108 -0.036435 -0.118076
7.93383 1.18319 14.44815 0.022043 0.013047 0.027695
5.81565 3.57445 3.47499 0.049628 -0.007933 -0.020116
5.84833 4.11701 10.79491 -0.269766 0.857689 -0.207052
8.25403 3.36542 5.37144 0.011600 0.062495 -0.095860
8.17543 3.43810 12.55466 0.032571 0.009249 -0.014465
6.16166 6.59339 9.01815 -0.056557 -0.081640 0.098534
8.53625 5.87040 7.14229 0.061903 0.020881 0.014158
7.98417 6.39066 15.22440 -0.080386 -0.062138 -0.044671
5.88685 8.45173 3.45303 0.041087 0.001736 -0.008128
5.75108 8.99104 10.84739 0.349934 -0.652228 0.572574
8.35242 8.26439 5.29994 0.009138 0.012700 -0.118709
8.20665 8.33978 12.75415 0.019630 0.073602 -0.029777
9.40773 3.76412 15.25379 0.088435 -0.086523 -0.039180
5.28861 2.08981 15.18134 -0.002374 -0.048257 -0.086548
5.57648 4.97152 16.28318 -0.895725 0.316016 -0.617247
0.69799 0.14651 2.41642 -0.012695 -0.016869 0.022865
0.79461 0.27824 10.26788 -0.114128 -0.013518 -0.026865
2.93808 2.34424 6.28344 0.006464 0.006189 0.038075
2.91758 1.81097 12.92875 -0.026952 0.044310 -0.053168
1.50512 2.61629 2.51596 0.002555 0.038737 0.013297
1.52236 2.69321 9.71735 -0.029060 -0.163639 -0.066659
4.07524 4.76882 6.27120 0.021238 -0.068478 -0.004605
3.51186 4.23837 13.94345 0.001456 0.003688 -0.077333
4.53334 3.00847 4.30796 0.031759 -0.021289 0.013730
4.37021 3.65170 11.25589 -0.496063 -0.663548 1.198735
2.17067 4.24195 4.54961 -0.037162 0.020325 0.022129
1.93902 3.96581 12.02517 0.023313 0.010021 0.008537
2.60550 0.68284 8.34240 0.022598 -0.004660 -0.012284
1.47271 0.67854 14.93252 -0.025923 0.012188 0.011371
0.13701 1.40821 7.86991 -0.034733 0.025847 -0.019912
8.73451 2.24202 15.42831 -0.015832 0.013978 0.024819
0.49536 5.06854 2.56549 -0.006144 -0.018064 0.025902
0.69133 5.13438 10.09884 -0.287090 0.168836 -0.473808
3.00486 7.23003 6.27931 -0.013043 0.048433 -0.004449
3.73719 6.70681 13.27490 0.096449 0.024090 -0.006192
1.61609 7.42942 2.49391 0.004277 0.004996 0.025114
1.40408 7.58213 9.65039 -0.043302 0.128941 0.026330
4.11017 9.66701 6.28089 0.020345 -0.023379 0.027105
3.67161 9.20608 13.84937 0.003643 -0.035938 -0.041709
4.64460 7.88531 4.34328 0.011809 0.003510 0.035854
4.28641 8.47814 11.32577 0.105094 -0.112108 0.072073
2.27596 9.10900 4.49739 -0.012081 0.024373 0.037545
1.82986 8.39475 12.16871 0.072732 -0.107167 0.012574
2.70045 5.62431 8.39224 0.064839 0.019300 -0.066377
0.28041 6.25708 7.65577 -0.013863 0.062685 -0.077565
8.96735 5.21968 15.92315 0.040361 0.036197 0.062353
5.43753 9.62382 2.44379 0.010856 -0.012165 0.016014
5.60880 0.78033 10.33861 0.071562 -0.056700 0.252734
7.96584 1.89758 6.00423 -0.025996 0.022668 0.043629
7.65507 1.95585 13.02859 0.007232 0.047739 -0.027507
6.33914 2.30596 2.53196 -0.011560 0.025070 0.009260
6.42018 3.16217 9.60558 0.083907 -0.051824 0.202483
8.56655 4.33340 6.63840 -0.011598 -0.086626 -0.029262
9.00593 4.16957 13.72435 0.026573 -0.009627 -0.010699
9.50238 3.20729 4.35038 0.049013 -0.032916 0.005729
9.22310 3.17975 11.40751 1.078755 -0.324848 -1.708365
6.98005 3.94776 4.55312 -0.041512 0.011988 0.017524
6.88348 4.24202 12.04899 -0.000996 0.003323 -0.004917
7.39455 0.94838 8.42524 -0.093653 0.025628 0.086428
6.50558 0.95406 15.23692 0.041194 -0.068045 -0.025811
4.95317 1.81032 7.91203 0.079701 0.017107 0.094840
3.83087 1.46110 15.49950 -0.001860 0.029852 0.017906
5.40081 4.76328 2.47208 -0.007293 -0.003506 -0.005719
5.72889 5.64051 10.25825 -0.193817 0.058718 -0.328551
8.05086 6.77733 5.88571 -0.033381 0.039088 0.009669
8.20675 6.99945 13.70186 0.088299 -0.035843 0.016824
6.37924 7.16884 2.51406 0.011101 0.018478 0.017133
6.31915 8.09314 9.62248 -0.005331 0.125977 -0.045522
8.66875 9.20291 6.59193 0.011276 -0.021598 0.024706
8.64652 9.53438 13.90616 0.011876 -0.023862 -0.010118
9.59971 8.13111 4.27945 0.060345 -0.028071 0.023663
9.12757 8.07245 11.38136 -0.673231 0.449128 1.606826
7.08244 8.86113 4.48485 -0.050228 0.037738 0.003865
6.75905 8.82725 12.16094 0.004562 -0.001472 -0.001930
7.56425 6.05952 8.42406 -0.024113 -0.006573 0.001702
6.54323 5.63247 15.15306 0.120095 -0.042500 -0.186379
5.06937 6.63853 7.82524 0.012972 0.020988 -0.040532
4.11676 5.71071 15.93857 0.611561 -0.256656 0.200326
5.54044 3.34522 16.16086 0.154821 -0.056980 -0.003511
5.26120 2.56565 13.60014 -0.001580 -0.082236 -0.084406
8.06422 7.56815 16.35659 0.014316 -0.033261 0.005951
1.18560 3.56955 15.78325 -0.023923 -0.047702 -0.010907
1.75800 6.27347 14.81022 -0.060587 0.151584 -0.009287
6.09008 5.24793 17.80451 -0.225399 0.309741 0.229541
3.70201 6.64232 18.62013 0.773290 -0.379224 0.512187
1.00570 1.09031 2.51267 0.003270 -0.016489 -0.013974
1.94674 2.90037 1.69924 0.007534 -0.015710 -0.005795
0.93543 5.96285 2.56643 0.010429 0.011517 -0.012364
2.04724 7.67811 1.65985 0.000340 -0.016677 0.001231
5.77267 0.81621 2.53088 0.002851 -0.015663 -0.028431
6.71537 2.57148 1.67677 0.000164 -0.012420 0.002505
5.77530 5.68547 2.53725 0.013402 0.018611 -0.011848
6.76885 7.42156 1.66092 0.003744 -0.019596 0.003403
5.99972 2.19155 13.07038 0.013204 -0.029093 -0.050170
0.78949 0.12171 14.51199 -0.035642 -0.021376 -0.012844
7.47989 8.33959 16.27319 -0.004915 -0.004056 -0.008441
1.46310 2.63098 15.83307 -0.006430 0.033947 -0.003640
1.23764 5.94961 15.56237 0.097752 -0.087754 0.210067
7.04787 5.20357 17.95489 0.046019 0.081001 0.094071
4.56563 6.14408 18.71380 -0.960455 0.623319 -0.139691
3.55931 6.66800 17.65807 0.032779 -0.066332 -0.042642
-----------------------------------------------------------------------------------
total drift: 0.071957 0.089652 0.020970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0218209299 eV
energy without entropy= -847.0334167789 energy(sigma->0) = -847.02568621
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.966 0.491 2.078
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.508 2.105
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.958 0.476 2.058
30 0.629 0.982 0.499 2.109
31 0.624 0.967 0.488 2.078
32 1.239 2.972 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 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.005 4.226
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 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.227
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 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.210
83 1.238 2.973 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 2.961 0.006 4.205
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 1.240 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.237 2.959 0.006 4.202
95 1.233 2.998 0.005 4.236
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.957 0.011 4.213
99 1.241 2.969 0.010 4.220
100 1.239 2.971 0.010 4.221
101 1.249 2.925 0.015 4.189
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.151 0.006 0.000 0.157
116 0.148 0.005 0.000 0.153
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.12 239.33 16.12 363.57
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1066.355
User time (sec): 881.749
System time (sec): 184.606
Elapsed time (sec): 1067.719
Maximum memory used (kb): 943944.
Average memory used (kb): N/A
Minor page faults: 293649
Major page faults: 0
Voluntary context switches: 23796