./iterations/neb0_image02_iter16_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 00:39:11
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 1.59 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 0.331 0.590 0.618- 39 1.62 99 1.64 51 1.64 94 1.68
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 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
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 1.58 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 0.818 0.656 0.650- 92 1.63 97 1.64 82 1.66 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 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.649- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.569 0.513 0.696- 92 1.64 95 1.64 100 1.66 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 0.359 0.437 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 1.59 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.658- 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 0.379 0.687 0.565- 14 1.62 10 1.64
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- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 12 1.63 14 1.63
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 0.535 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 0.785 0.200 0.556- 21 1.64 17 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 0.427 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 1.58 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 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 30 1.62 3 1.64
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 0.840 0.718 0.585- 28 1.64 24 1.66
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 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.648- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.421 0.588 0.679- 31 1.67 10 1.68
95 0.569 0.344 0.691- 30 1.62 31 1.64
96 0.540 0.264 0.581- 110 0.98 30 1.66
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.63
99 0.173 0.642 0.630- 114 0.97 10 1.64
100 0.631 0.531 0.762- 115 0.99 31 1.66
101 0.374 0.685 0.794- 117 0.94 116 1.02
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 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.731 0.533 0.770- 100 0.99
116 0.464 0.632 0.798- 101 1.02
117 0.359 0.689 0.755- 101 0.94
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
0.302573600 0.087918220 0.608706040
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345076430 0.345334170 0.536140300
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.330684630 0.589888770 0.618269200
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345932850 0.838776380 0.539102950
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814469390 0.121183740 0.616727310
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838661160 0.352513600 0.535818440
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817846150 0.655545390 0.650398780
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841653010 0.855210050 0.544488320
0.964905510 0.386096020 0.651063480
0.543405960 0.215482480 0.648521110
0.568807470 0.512526780 0.696418080
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299284420 0.186070040 0.551990600
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358858580 0.436503890 0.594829680
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198713270 0.407115790 0.513278730
0.267386660 0.070075480 0.356091680
0.151905100 0.069100950 0.637749280
0.014060210 0.144516440 0.335923740
0.897209850 0.229319910 0.658489210
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378951840 0.687424020 0.564738310
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376995200 0.944766850 0.591212630
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.186956440 0.862987110 0.519525100
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919805290 0.535297360 0.679676220
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785203610 0.200446180 0.556116100
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924033220 0.427167410 0.585740530
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706042660 0.435174590 0.514377420
0.758857240 0.097326340 0.359627710
0.668054950 0.098061310 0.650587160
0.508313220 0.185781620 0.337721450
0.392917530 0.151129470 0.661781800
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839729320 0.717766980 0.584921340
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886871220 0.977780200 0.593643010
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693202370 0.905816200 0.519076740
0.776272950 0.621851440 0.359577360
0.668669070 0.579932950 0.647661320
0.520238550 0.681272050 0.334016810
0.420791190 0.588414400 0.679406950
0.568514380 0.344337570 0.690670130
0.539843420 0.264344120 0.580832250
0.827936220 0.777572550 0.698378270
0.121172580 0.366848290 0.674012060
0.173426960 0.642417330 0.629504830
0.631080780 0.531387850 0.761840420
0.374345770 0.684676620 0.794189810
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
0.615219070 0.224884920 0.558226650
0.081966890 0.012338030 0.619523410
0.766777640 0.855701620 0.694382670
0.149943630 0.270626560 0.676011410
0.126289390 0.610799260 0.663615610
0.730623320 0.532868930 0.770068640
0.463874040 0.632252800 0.798459380
0.358911490 0.688746090 0.754736070
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
0.30257360 0.08791822 0.60870604
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34507643 0.34533417 0.53614030
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33068463 0.58988877 0.61826920
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34593285 0.83877638 0.53910295
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81446939 0.12118374 0.61672731
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83866116 0.35251360 0.53581844
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81784615 0.65554539 0.65039878
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84165301 0.85521005 0.54448832
0.96490551 0.38609602 0.65106348
0.54340596 0.21548248 0.64852111
0.56880747 0.51252678 0.69641808
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29928442 0.18607004 0.55199060
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35885858 0.43650389 0.59482968
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19871327 0.40711579 0.51327873
0.26738666 0.07007548 0.35609168
0.15190510 0.06910095 0.63774928
0.01406021 0.14451644 0.33592374
0.89720985 0.22931991 0.65848921
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37895184 0.68742402 0.56473831
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37699520 0.94476685 0.59121263
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18695644 0.86298711 0.51952510
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91980529 0.53529736 0.67967622
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78520361 0.20044618 0.55611610
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92403322 0.42716741 0.58574053
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70604266 0.43517459 0.51437742
0.75885724 0.09732634 0.35962771
0.66805495 0.09806131 0.65058716
0.50831322 0.18578162 0.33772145
0.39291753 0.15112947 0.66178180
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83972932 0.71776698 0.58492134
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88687122 0.97778020 0.59364301
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69320237 0.90581620 0.51907674
0.77627295 0.62185144 0.35957736
0.66866907 0.57993295 0.64766132
0.52023855 0.68127205 0.33401681
0.42079119 0.58841440 0.67940695
0.56851438 0.34433757 0.69067013
0.53984342 0.26434412 0.58083225
0.82793622 0.77757255 0.69837827
0.12117258 0.36684829 0.67401206
0.17342696 0.64241733 0.62950483
0.63108078 0.53138785 0.76184042
0.37434577 0.68467662 0.79418981
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
0.61521907 0.22488492 0.55822665
0.08196689 0.01233803 0.61952341
0.76677764 0.85570162 0.69438267
0.14994363 0.27062656 0.67601141
0.12628939 0.61079926 0.66361561
0.73062332 0.53286893 0.77006864
0.46387404 0.63225280 0.79845938
0.35891149 0.68874609 0.75473607
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94837398 0.85670327 14.26057032
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36253516 3.36504666 12.56052338
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.22229685 5.74806494 14.48461297
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37088039 8.17330546 12.62993140
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93645037 1.18085314 14.44849007
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17218271 3.43500532 12.55298295
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96935460 6.38784405 15.23733449
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20133626 8.33344039 12.75609812
9.40234806 3.76224317 15.25290687
5.29512156 2.09973024 15.19334504
5.54264201 4.99422495 16.31545992
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91632316 1.81312601 12.93185914
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49683284 4.25343359 13.93547940
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93632569 3.96706653 12.02492984
2.60550118 0.68283790 8.34240193
1.48021190 0.67334177 14.94098605
0.13700719 1.40821444 7.86991389
8.74269989 2.23456659 15.42687450
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69262799 6.69847963 13.23050841
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67356187 9.20611051 13.85074031
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82176338 8.40922256 12.17126779
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96287708 5.21610877 15.92323699
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65127524 1.95321172 13.02851003
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00407539 4.16245594 13.72254170
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.87990561 4.24048046 12.05066959
7.39454778 0.94837900 8.42524291
6.50974121 0.95554078 15.24174780
4.95316668 1.81031556 7.91203006
3.82871415 1.47265392 15.50401224
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18259121 6.99415114 13.70334998
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64195697 9.52780316 13.90767847
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75478572 8.82656291 12.16076376
7.56425203 6.05951942 8.42406333
6.51572539 5.65105224 15.17320215
5.06937091 6.63853286 7.82523894
4.10032401 5.73369821 15.91692861
5.53978604 3.35533547 16.18079879
5.26040703 2.57585370 13.60755209
8.06767547 7.57691575 16.36138263
1.18074439 3.57468713 15.79053886
1.68992779 6.25992004 14.74783772
6.14945307 5.17801325 17.84815357
3.64774497 6.67170808 18.60602473
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
5.99489149 2.19135062 13.07795532
0.79871161 0.12022571 14.51399620
7.47172669 8.33823041 16.26777499
1.46109871 2.63707180 15.83737899
1.23060423 5.95182345 15.54697415
7.11942743 5.19244537 18.04092168
4.52013709 6.16087360 18.70605085
3.49734841 6.71136230 17.68171513
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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 1348
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) : 0.4229052E+04 (-0.2386154E+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 = 45842.33356658
-Hartree energ DENC = -75951.96943467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62582427
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01916576
eigenvalues EBANDS = -1933.97905909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.05164774 eV
energy without entropy = 4229.07081350 energy(sigma->0) = 4229.05803633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4659142E+04 (-0.4559081E+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 = 45842.33356658
-Hartree energ DENC = -75951.96943467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62582427
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01152135
eigenvalues EBANDS = -6593.15215437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.09076043 eV
energy without entropy = -430.10228178 energy(sigma->0) = -430.09460088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129793E+03 (-0.5107664E+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 = 45842.33356658
-Hartree energ DENC = -75951.96943467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62582427
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01283488
eigenvalues EBANDS = -7106.13276122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.07005375 eV
energy without entropy = -943.08288862 energy(sigma->0) = -943.07433204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225938E+02 (-0.1221306E+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 = 45842.33356658
-Hartree energ DENC = -75951.96943467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62582427
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01268172
eigenvalues EBANDS = -7118.39198877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32943445 eV
energy without entropy = -955.34211618 energy(sigma->0) = -955.33366169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4040698E+00 (-0.4035229E+00)
number of electron 559.9999563 magnetization
augmentation part 51.8864277 magnetization
Broyden mixing:
rms(total) = 0.81173E+01 rms(broyden)= 0.81116E+01
rms(prec ) = 0.84294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -75951.96943467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62582427
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01264425
eigenvalues EBANDS = -7118.79602114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.73350429 eV
energy without entropy = -955.74614854 energy(sigma->0) = -955.73771904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081079E+03 (-0.4714386E+02)
number of electron 559.9999638 magnetization
augmentation part 42.2362204 magnetization
Broyden mixing:
rms(total) = 0.37593E+01 rms(broyden)= 0.37570E+01
rms(prec ) = 0.37921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77258.00913359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.58652306
PAW double counting = 45864.73202950 -45468.08301068
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5764.91434358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62560188 eV
energy without entropy = -847.63719771 energy(sigma->0) = -847.62946716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4611339E+00 (-0.1439655E+01)
number of electron 559.9999640 magnetization
augmentation part 41.5591187 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.2778 1.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77465.53035480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.66761285
PAW double counting = 65438.01929050 -65041.02352114
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5568.35982877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16446794 eV
energy without entropy = -847.17606379 energy(sigma->0) = -847.16833322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3322486E+00 (-0.9611815E-01)
number of electron 559.9999639 magnetization
augmentation part 41.7727016 magnetization
Broyden mixing:
rms(total) = 0.59377E+00 rms(broyden)= 0.59375E+00
rms(prec ) = 0.61103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
1.0864 1.0864 2.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77562.66933868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.62715647
PAW double counting = 75434.75576084 -75037.80995994
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5474.79817149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83221938 eV
energy without entropy = -846.84381523 energy(sigma->0) = -846.83608466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4287941E-01 (-0.4128264E-01)
number of electron 559.9999640 magnetization
augmentation part 41.6975144 magnetization
Broyden mixing:
rms(total) = 0.85650E-01 rms(broyden)= 0.85606E-01
rms(prec ) = 0.96062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.5205 1.0368 1.0368 1.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77687.44593730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54555094
PAW double counting = 83263.85610295 -82867.48591924
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5355.32147073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78933996 eV
energy without entropy = -846.80093581 energy(sigma->0) = -846.79320525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6575432E-02 (-0.7114336E-02)
number of electron 559.9999640 magnetization
augmentation part 41.6552775 magnetization
Broyden mixing:
rms(total) = 0.59400E-01 rms(broyden)= 0.59371E-01
rms(prec ) = 0.67522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.5538 1.6686 1.0273 1.0273 0.6484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77710.42134889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08182979
PAW double counting = 82818.41791151 -82422.01221484
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5332.92442638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79591540 eV
energy without entropy = -846.80751124 energy(sigma->0) = -846.79978068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2317810E-03 (-0.6499012E-03)
number of electron 559.9999640 magnetization
augmentation part 41.6682605 magnetization
Broyden mixing:
rms(total) = 0.33526E-01 rms(broyden)= 0.33522E-01
rms(prec ) = 0.42280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.5088 2.2447 1.0279 1.0279 1.0127 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77721.34210509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19066180
PAW double counting = 82605.64858601 -82209.16310607
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5322.19205369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79568362 eV
energy without entropy = -846.80727946 energy(sigma->0) = -846.79954890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1085475E-02 (-0.6824320E-03)
number of electron 559.9999640 magnetization
augmentation part 41.6690367 magnetization
Broyden mixing:
rms(total) = 0.11613E-01 rms(broyden)= 0.11601E-01
rms(prec ) = 0.20727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.9461 2.5200 1.1462 1.1462 0.8995 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77738.36087197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33003134
PAW double counting = 82288.91282312 -81892.36207677
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.37900824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79676909 eV
energy without entropy = -846.80836494 energy(sigma->0) = -846.80063437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3080593E-02 (-0.4289363E-03)
number of electron 559.9999640 magnetization
augmentation part 41.6740506 magnetization
Broyden mixing:
rms(total) = 0.13298E-01 rms(broyden)= 0.13292E-01
rms(prec ) = 0.17476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
3.1093 2.5437 1.1571 1.1571 1.1416 1.1416 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77751.09662495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40165282
PAW double counting = 82189.90540016 -81793.30733941
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5292.76527173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79984968 eV
energy without entropy = -846.81144553 energy(sigma->0) = -846.80371497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3787092E-02 (-0.2797141E-03)
number of electron 559.9999640 magnetization
augmentation part 41.6733415 magnetization
Broyden mixing:
rms(total) = 0.92517E-02 rms(broyden)= 0.92433E-02
rms(prec ) = 0.12174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
3.4642 2.4423 2.2104 1.1429 1.1429 0.8940 1.0292 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77758.49681548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42842765
PAW double counting = 82237.99724290 -81841.39853434
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.39629092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80363678 eV
energy without entropy = -846.81523262 energy(sigma->0) = -846.80750206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4703360E-02 (-0.1183711E-03)
number of electron 559.9999640 magnetization
augmentation part 41.6715118 magnetization
Broyden mixing:
rms(total) = 0.36237E-02 rms(broyden)= 0.36176E-02
rms(prec ) = 0.54433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
4.7762 2.7668 2.4891 1.0841 1.0841 1.0827 1.0827 0.9161 0.9161 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77767.18973770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46311699
PAW double counting = 82334.68779809 -81938.09574986
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.73610108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80834013 eV
energy without entropy = -846.81993598 energy(sigma->0) = -846.81220542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2191519E-02 (-0.4196721E-04)
number of electron 559.9999640 magnetization
augmentation part 41.6702886 magnetization
Broyden mixing:
rms(total) = 0.36726E-02 rms(broyden)= 0.36713E-02
rms(prec ) = 0.43488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7128
5.3179 2.8238 2.4739 1.0207 1.0207 1.0333 1.0333 1.1590 1.1491 0.8623
0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77771.44258235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46876900
PAW double counting = 82350.57633728 -81953.98807621
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.48731280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81053165 eV
energy without entropy = -846.82212750 energy(sigma->0) = -846.81439694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1050255E-02 (-0.2061217E-04)
number of electron 559.9999640 magnetization
augmentation part 41.6704228 magnetization
Broyden mixing:
rms(total) = 0.24754E-02 rms(broyden)= 0.24737E-02
rms(prec ) = 0.29454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
5.6567 2.8209 2.4584 1.3350 1.3350 1.2691 1.0571 1.0571 0.8678 0.8678
0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77772.60837003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46412541
PAW double counting = 82335.70865098 -81939.12124106
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5271.31708064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81158191 eV
energy without entropy = -846.82317776 energy(sigma->0) = -846.81544719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.7106770E-03 (-0.2879819E-05)
number of electron 559.9999640 magnetization
augmentation part 41.6706606 magnetization
Broyden mixing:
rms(total) = 0.13078E-02 rms(broyden)= 0.13075E-02
rms(prec ) = 0.16812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
6.8967 3.2143 2.5410 2.4729 0.9664 0.9664 1.1879 1.1879 1.0505 1.0505
0.8696 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77773.29471033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46114759
PAW double counting = 82325.24256403 -81928.65590911
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.62771819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81229259 eV
energy without entropy = -846.82388844 energy(sigma->0) = -846.81615787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5490747E-03 (-0.3943842E-05)
number of electron 559.9999640 magnetization
augmentation part 41.6709932 magnetization
Broyden mixing:
rms(total) = 0.70578E-03 rms(broyden)= 0.70510E-03
rms(prec ) = 0.85186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8590
7.1195 3.3992 2.6047 2.4824 1.2462 1.2462 0.9881 0.9881 1.0256 1.0256
0.8698 0.8698 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77773.99952542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45850253
PAW double counting = 82318.62605080 -81922.04030086
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.91990213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81284166 eV
energy without entropy = -846.82443751 energy(sigma->0) = -846.81670694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.9564093E-04 (-0.2985276E-05)
number of electron 559.9999640 magnetization
augmentation part 41.6707415 magnetization
Broyden mixing:
rms(total) = 0.63560E-03 rms(broyden)= 0.63452E-03
rms(prec ) = 0.71132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
7.3695 3.5324 2.8039 2.4764 1.2824 1.2824 0.9845 0.9845 1.1548 1.0719
0.9991 0.9061 0.9061 0.7827 0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77774.12481702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46104525
PAW double counting = 82319.98750641 -81923.40160776
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.79739760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81293730 eV
energy without entropy = -846.82453315 energy(sigma->0) = -846.81680259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3710138E-04 (-0.3424696E-06)
number of electron 559.9999640 magnetization
augmentation part 41.6708642 magnetization
Broyden mixing:
rms(total) = 0.56876E-03 rms(broyden)= 0.56872E-03
rms(prec ) = 0.61573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
7.4689 3.7453 2.8167 2.4550 1.6046 1.2702 1.2702 1.0588 1.0588 0.8575
0.8875 0.8875 0.9491 0.9491 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77774.17206869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46095926
PAW double counting = 82319.43130129 -81922.84436224
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.75113745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81297440 eV
energy without entropy = -846.82457025 energy(sigma->0) = -846.81683969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2055760E-04 (-0.2068767E-06)
number of electron 559.9999640 magnetization
augmentation part 41.6709041 magnetization
Broyden mixing:
rms(total) = 0.27331E-03 rms(broyden)= 0.27322E-03
rms(prec ) = 0.30655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
7.8676 4.6534 2.9262 2.4983 2.1704 1.2630 1.2630 0.9870 0.9870 1.0167
1.0167 1.0272 1.0272 0.8604 0.8604 0.9731 0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77774.21011169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46143091
PAW double counting = 82321.43657778 -81924.84906727
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.71415811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81299496 eV
energy without entropy = -846.82459081 energy(sigma->0) = -846.81686024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8906027E-05 (-0.1731853E-06)
number of electron 559.9999640 magnetization
augmentation part 41.6709041 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.33356658
-Hartree energ DENC = -77774.26338314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46212489
PAW double counting = 82321.93140393 -81925.34364489
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.66183807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81300387 eV
energy without entropy = -846.82459972 energy(sigma->0) = -846.81686915
--------------------------------------------------------------------------------------------------------
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 -90.2934 2 -90.2912 3 -90.2165 4 -89.9498 5 -90.0498
6 -90.2147 7 -90.4053 8 -90.1729 9 -90.2336 10 -90.2572
11 -89.9214 12 -90.4169 13 -90.2019 14 -90.3398 15 -90.4451
16 -90.2716 17 -91.1760 18 -89.9648 19 -90.3840 20 -90.1860
21 -90.4607 22 -90.2317 23 -90.1642 24 -90.6836 25 -89.9429
26 -90.5649 27 -90.1797 28 -91.1794 29 -90.7896 30 -90.6578
31 -90.7214 32 -75.4374 33 -76.2918 34 -76.1440 35 -75.9967
36 -76.4524 37 -76.1101 38 -76.1364 39 -75.8582 40 -76.0562
41 -76.2318 42 -76.0644 43 -75.7088 44 -76.1852 45 -76.3014
46 -76.1847 47 -76.7508 48 -75.4666 49 -75.9620 50 -76.0958
51 -76.1451 52 -76.4186 53 -76.2058 54 -76.1520 55 -76.2054
56 -76.0435 57 -76.3363 58 -76.0437 59 -76.3589 60 -76.1110
61 -76.0640 62 -76.5557 63 -75.4678 64 -76.4975 65 -76.1259
66 -76.9258 67 -76.5058 68 -76.4201 69 -76.1095 70 -76.5929
71 -76.0667 72 -76.3539 73 -76.0512 74 -76.5406 75 -76.2624
76 -76.7859 77 -76.2805 78 -76.3727 79 -75.4942 80 -76.0996
81 -76.0815 82 -76.5089 83 -76.4878 84 -76.2322 85 -76.1520
86 -76.9230 87 -76.0422 88 -76.5115 89 -76.0331 90 -76.4732
91 -76.1695 92 -76.2531 93 -76.1800 94 -76.3004 95 -76.5296
96 -76.5302 97 -76.3329 98 -76.3521 99 -76.0806 100 -76.4242
101 -74.7997 102 -38.9253 103 -40.6624 104 -38.9611 105 -40.6136
106 -38.9407 107 -40.7118 108 -38.9697 109 -40.6907 110 -40.4530
111 -40.3265 112 -40.5931 113 -40.2302 114 -40.1901 115 -40.5335
116 -38.3683 117 -39.3255
E-fermi : -1.3142 XC(G=0): -6.1507 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.1973 2.00000
255 -3.1732 2.00000
256 -3.1521 2.00000
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258 -3.1203 2.00000
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261 -3.0540 2.00000
262 -3.0447 2.00000
263 -3.0220 2.00000
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265 -2.9705 2.00000
266 -2.9596 2.00000
267 -2.9475 2.00000
268 -2.9252 2.00000
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270 -2.8332 2.00000
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272 -2.7315 2.00000
273 -2.6931 2.00000
274 -2.6737 2.00000
275 -2.6464 2.00000
276 -2.5586 2.00000
277 -2.4987 2.00000
278 -2.4542 2.00000
279 -2.4219 2.00000
280 -1.4826 2.00009
281 2.5239 -0.00000
282 3.1342 -0.00000
283 3.5913 -0.00000
284 3.8946 -0.00000
285 4.3547 0.00000
286 4.4613 0.00000
287 4.4917 0.00000
288 4.5599 0.00000
289 4.5964 0.00000
290 4.7927 0.00000
291 4.8384 0.00000
292 4.9437 0.00000
293 5.1662 0.00000
294 5.1982 0.00000
295 5.2414 0.00000
296 5.3005 0.00000
297 5.3667 0.00000
298 5.3782 0.00000
299 5.4343 0.00000
300 5.4639 0.00000
301 5.5858 0.00000
302 5.6362 0.00000
303 5.7087 0.00000
304 5.7306 0.00000
305 5.8610 0.00000
306 5.8867 0.00000
307 5.9490 0.00000
308 6.0064 0.00000
309 6.0615 0.00000
310 6.0976 0.00000
311 6.2007 0.00000
312 6.2276 0.00000
313 6.2452 0.00000
314 6.2550 0.00000
315 6.3340 0.00000
316 6.3534 0.00000
317 6.3748 0.00000
318 6.4181 0.00000
319 6.4287 0.00000
320 6.4760 0.00000
321 6.5411 0.00000
322 6.5573 0.00000
323 6.5813 0.00000
324 6.6028 0.00000
325 6.6455 0.00000
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327 6.6639 0.00000
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331 6.8138 0.00000
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333 6.8789 0.00000
334 6.8852 0.00000
335 6.8992 0.00000
336 6.9240 0.00000
337 6.9768 0.00000
338 7.0090 0.00000
339 7.0517 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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3 -21.7896 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.208 26.804 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.804 37.409 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.075 -0.042 -0.119 0.023 5.976 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.007 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.010 -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 57476.39489 57447.93558-69082.18555 -75.61403 402.93750 -148.52150
Hartree 67430.14742 67154.40873-56810.18503 3.84254 442.95266 -102.68989
E(xc) -2610.55450 -2609.09455 -2610.59762 0.58067 -0.15774 -0.35815
Local ************************117993.05015 77.13815 -865.80838 221.38785
n-local -800.27674 -795.36729 -782.29397 -10.93881 -4.91061 0.83223
augment 335.44506 332.22972 329.62949 0.98375 1.75262 1.76125
Kinetic 10528.70391 10478.36912 10437.49660 13.70733 26.44047 24.17540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.1067978 -25.3833208 -41.4887433 9.6996046 3.2065252 -3.4128069
in kB -15.9222362 -18.2821245 -29.8819204 6.9860591 2.3094729 -2.4580456
external PRESSURE = -21.3620937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.476E+01 0.110E+02 0.734E+02 -.431E+01 -.102E+02 -.733E+02 -.440E+00 -.731E+00 -.574E-01 -.117E-04 -.922E-04 -.277E-03
0.230E+01 0.780E+01 0.231E+03 -.246E+01 -.759E+01 -.231E+03 0.837E-01 -.257E+00 -.314E+00 -.348E-04 -.704E-04 0.147E-03
0.434E+02 0.565E+02 -.457E+03 -.434E+02 -.574E+02 0.457E+03 -.594E-01 0.903E+00 -.716E-01 0.606E-04 -.283E-03 0.353E-03
0.243E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.108E-03 -.131E-04 0.175E-03
0.183E+02 0.179E+00 -.767E+02 -.154E+02 0.117E+01 0.774E+02 -.295E+01 -.831E+00 -.125E+01 -.940E-04 -.668E-04 -.462E-03
0.814E+01 0.284E+00 0.375E+03 -.796E+01 -.104E+00 -.375E+03 -.184E+00 -.166E+00 0.286E+00 -.826E-04 -.393E-04 0.350E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.100E-04 -.212E-04 -.570E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.168E-05 -.650E-04 -.423E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.202E-04 -.191E-05 0.257E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.626E-05 0.741E-04 -.911E-04
-.336E+02 0.384E+02 -.274E+02 0.394E+02 -.414E+02 0.230E+02 -.574E+01 0.297E+01 0.438E+01 -.366E-04 -.325E-04 0.409E-04
0.459E+02 0.544E+02 -.961E+02 -.518E+02 -.591E+02 0.927E+02 0.582E+01 0.464E+01 0.338E+01 -.311E-04 -.119E-03 0.504E-04
0.478E+02 -.756E+02 -.145E+03 -.528E+02 0.822E+02 0.145E+03 0.502E+01 -.661E+01 0.540E+00 -.883E-04 -.245E-04 0.128E-03
-.255E+02 0.750E+02 -.163E+03 0.280E+02 -.827E+02 0.163E+03 -.251E+01 0.773E+01 -.508E+00 0.461E-04 -.668E-04 0.262E-03
0.312E+02 -.348E+01 -.202E+03 -.353E+02 0.930E+00 0.209E+03 0.411E+01 0.251E+01 -.680E+01 -.938E-05 0.481E-04 0.364E-03
-.878E+02 -.859E+00 -.160E+03 0.945E+02 0.107E+01 0.161E+03 -.760E+01 -.133E+00 -.179E+01 -.707E-04 0.656E-04 0.105E-03
-.500E+02 0.229E+02 -.129E+03 0.547E+02 -.255E+02 0.130E+03 -.609E+01 0.353E+01 -.982E+00 -.172E-03 0.887E-04 0.102E-03
0.329E+02 -.285E+02 -.541E+02 -.349E+02 0.290E+02 0.428E+02 0.174E+01 -.522E+00 0.927E+01 -.600E-04 0.675E-04 0.287E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.331E+02 0.960E+02 0.455E-12 -.178E-12 0.431E-11 0.136E+03 0.331E+02 -.960E+02 -.103E-02 0.100E-02 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.009213 0.070390 0.076330
3.64319 1.18663 7.19093 -0.077938 -0.051846 -0.072776
2.94837 0.85670 14.26057 -0.041837 -0.072287 -0.078951
0.98016 3.85214 3.50165 -0.003347 -0.025343 -0.025377
0.91191 3.70066 10.83196 -0.102980 0.518198 -0.608267
3.42637 3.59238 5.35134 -0.006138 0.013227 -0.079172
3.36254 3.36505 12.56052 0.037516 0.059161 0.184271
1.25716 6.12920 8.94385 -0.109574 -0.237700 0.234309
3.70061 6.06168 7.17946 -0.039026 -0.000870 0.043761
3.22230 5.74806 14.48461 0.170347 -0.100351 0.124345
1.10768 8.70983 3.42919 -0.003255 -0.005832 -0.036287
0.86185 8.51466 10.85531 0.308201 -0.153319 -0.061527
3.50580 8.47334 5.34819 -0.024692 -0.026626 -0.082750
3.37088 8.17331 12.62993 0.046139 -0.110668 0.110550
6.08976 1.66641 9.05526 0.028423 -0.053287 -0.221430
8.47391 0.94253 7.21552 0.076519 -0.034695 -0.106335
7.93645 1.18085 14.44849 0.002360 -0.031464 -0.024316
5.81565 3.57445 3.47499 0.049739 -0.008798 -0.010455
5.84833 4.11701 10.79491 -0.290781 0.859100 -0.210570
8.25403 3.36542 5.37144 0.011508 0.060827 -0.085693
8.17218 3.43501 12.55298 0.048542 -0.008490 -0.015453
6.16166 6.59339 9.01815 -0.055742 -0.081918 0.109480
8.53625 5.87040 7.14229 0.060854 0.021755 0.024211
7.96935 6.38784 15.23733 -0.096385 -0.003349 -0.150098
5.88685 8.45173 3.45303 0.041089 0.002408 0.001874
5.75108 8.99104 10.84739 0.350775 -0.640574 0.549958
8.35242 8.26439 5.29994 0.009000 0.012242 -0.108181
8.20134 8.33344 12.75610 0.027494 0.084594 -0.063611
9.40235 3.76224 15.25291 0.156581 -0.071979 -0.012294
5.29512 2.09973 15.19335 -0.110095 0.051231 -0.064691
5.54264 4.99422 16.31546 0.166851 -0.046816 -0.368851
0.69799 0.14651 2.41642 -0.012772 -0.016243 0.019262
0.79461 0.27824 10.26788 -0.113872 0.005925 -0.065227
2.93808 2.34424 6.28344 0.006107 0.008491 0.033218
2.91632 1.81313 12.93186 -0.009483 0.024003 -0.044776
1.50512 2.61629 2.51596 0.002815 0.037614 0.009692
1.52236 2.69321 9.71735 -0.023296 -0.164393 -0.070109
4.07524 4.76882 6.27120 0.020665 -0.070804 -0.009384
3.49683 4.25343 13.93548 0.052823 -0.230205 -0.120354
4.53334 3.00847 4.30796 0.033707 -0.021063 0.008819
4.37021 3.65170 11.25589 -0.518748 -0.677418 1.189035
2.17067 4.24195 4.54961 -0.039800 0.020671 0.017038
1.93633 3.96707 12.02493 0.021856 -0.008780 -0.016659
2.60550 0.68284 8.34240 0.027783 -0.005192 -0.017951
1.48021 0.67334 14.94099 -0.025067 0.021697 0.007969
0.13701 1.40821 7.86991 -0.038086 0.027111 -0.028372
8.74270 2.23457 15.42687 -0.022032 0.029947 0.023421
0.49536 5.06854 2.56549 -0.006181 -0.016640 0.021924
0.69133 5.13438 10.09884 -0.286870 0.178022 -0.488674
3.00486 7.23003 6.27931 -0.013705 0.050760 -0.009108
3.69263 6.69848 13.23051 0.148818 0.159122 0.119284
1.61609 7.42942 2.49391 0.004797 0.003391 0.020944
1.40408 7.58213 9.65039 -0.027492 0.135183 0.049511
4.11017 9.66701 6.28089 0.019965 -0.026098 0.022197
3.67356 9.20611 13.85074 -0.000173 -0.018097 -0.034318
4.64460 7.88531 4.34328 0.013793 0.003491 0.030741
4.28641 8.47814 11.32577 0.128297 -0.031621 -0.047871
2.27596 9.10900 4.49739 -0.014612 0.024341 0.032369
1.82176 8.40922 12.17127 0.055816 -0.044121 -0.001552
2.70045 5.62431 8.39224 0.066488 0.020780 -0.071090
0.28041 6.25708 7.65577 -0.013837 0.065091 -0.080834
8.96288 5.21611 15.92324 -0.098343 0.098270 0.047306
5.43753 9.62382 2.44379 0.010470 -0.011639 0.012314
5.60880 0.78033 10.33861 0.067052 -0.050575 0.243696
7.96584 1.89758 6.00423 -0.026889 0.025331 0.037977
7.65128 1.95321 13.02851 0.021830 0.026653 -0.009931
6.33914 2.30596 2.53196 -0.011556 0.023994 0.006044
6.42018 3.16217 9.60558 0.084100 -0.052458 0.198918
8.56655 4.33340 6.63840 -0.011866 -0.088537 -0.034128
9.00408 4.16246 13.72254 0.021750 0.024983 0.026464
9.50238 3.20729 4.35038 0.051576 -0.032087 0.000457
9.22310 3.17975 11.40751 1.048046 -0.330784 -1.713523
6.98005 3.94776 4.55312 -0.044375 0.012414 0.012332
6.87991 4.24048 12.05067 0.030131 0.001278 -0.008266
7.39455 0.94838 8.42524 -0.092876 0.025376 0.081247
6.50974 0.95554 15.24175 -0.074349 0.025305 -0.007054
4.95317 1.81032 7.91203 0.076505 0.016993 0.089616
3.82871 1.47265 15.50401 0.160751 0.033049 0.021697
5.40081 4.76328 2.47208 -0.007672 -0.001934 -0.009600
5.72889 5.64051 10.25825 -0.190835 0.058386 -0.334904
8.05086 6.77733 5.88571 -0.033763 0.041183 0.004512
8.18259 6.99415 13.70335 0.111119 -0.087527 0.143563
6.37924 7.16884 2.51406 0.011168 0.016977 0.013148
6.31915 8.09314 9.62248 -0.013642 0.122535 -0.050862
8.66875 9.20291 6.59193 0.010719 -0.024757 0.018826
8.64196 9.52780 13.90768 0.025961 0.011838 -0.010688
9.59971 8.13111 4.27945 0.063038 -0.027633 0.018266
9.12757 8.07245 11.38136 -0.739933 0.417578 1.661363
7.08244 8.86113 4.48485 -0.053141 0.037764 -0.001507
6.75479 8.82656 12.16076 0.054004 -0.008905 0.011847
7.56425 6.05952 8.42406 -0.021658 -0.007342 -0.004346
6.51573 5.65105 15.17320 0.137384 -0.017847 0.027554
5.06937 6.63853 7.82524 0.009205 0.020606 -0.046264
4.10032 5.73370 15.91693 0.220345 -0.184433 0.264270
5.53979 3.35534 16.18080 -0.034132 0.028521 -0.144927
5.26041 2.57585 13.60755 0.023407 -0.108195 0.020211
8.06768 7.57692 16.36138 0.013304 -0.119038 -0.043577
1.18074 3.57469 15.79054 -0.051450 -0.045392 -0.031490
1.68993 6.25992 14.74784 0.346162 0.045404 0.193360
6.14945 5.17801 17.84815 -0.207230 0.502162 -0.103989
3.64774 6.67171 18.60602 1.602902 -0.781246 2.502575
1.00570 1.09031 2.51267 0.003007 -0.016759 -0.013182
1.94674 2.90037 1.69924 0.007362 -0.015849 -0.004410
0.93543 5.96285 2.56643 0.009980 0.010920 -0.011224
2.04724 7.67811 1.65985 0.000026 -0.016260 0.003071
5.77267 0.81621 2.53088 0.002763 -0.015705 -0.027675
6.71537 2.57148 1.67677 0.000112 -0.012505 0.003473
5.77530 5.68547 2.53725 0.013218 0.018034 -0.010744
6.76885 7.42156 1.66092 0.003829 -0.019337 0.005075
5.99489 2.19135 13.07796 -0.008329 -0.000833 -0.041190
0.79871 0.12023 14.51400 -0.055923 -0.032563 -0.018466
7.47173 8.33823 16.26777 -0.004741 0.028166 0.005442
1.46110 2.63707 15.83738 0.003660 0.027573 0.000678
1.23060 5.95182 15.54697 0.000712 -0.040903 0.165680
7.11943 5.19245 18.04092 -0.894639 0.081428 -0.421103
4.52014 6.16087 18.70605 -1.413686 0.899068 -0.220135
3.49735 6.71136 17.68172 -0.231631 -0.002631 -1.988946
-----------------------------------------------------------------------------------
total drift: 0.092959 0.094749 0.036384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8130038668 eV
energy without entropy= -846.8245997168 energy(sigma->0) = -846.81686915
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.122
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.469 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.956 0.481 2.057
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
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 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.940 0.464 2.022
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.941
29 0.624 0.958 0.476 2.058
30 0.627 0.973 0.490 2.091
31 0.615 0.938 0.464 2.017
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 4.227
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 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.221
46 1.230 3.005 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 1.235 2.986 0.006 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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
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 4.197
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 2.997 0.007 4.245
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 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 2.973 0.005 4.207
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 1.233 2.950 0.005 4.188
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 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.235 2.954 0.005 4.194
95 1.233 2.990 0.005 4.228
96 1.245 2.983 0.010 4.238
97 1.244 2.954 0.011 4.208
98 1.245 2.957 0.011 4.213
99 1.245 2.958 0.011 4.213
100 1.233 2.956 0.009 4.198
101 1.249 2.938 0.015 4.202
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.144 0.005 0.000 0.150
116 0.144 0.005 0.000 0.149
117 0.168 0.007 0.001 0.175
--------------------------------------------------
tot 108.11 239.24 16.08 363.43
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 1009.681
User time (sec): 828.206
System time (sec): 181.475
Elapsed time (sec): 1011.189
Maximum memory used (kb): 942936.
Average memory used (kb): N/A
Minor page faults: 314855
Major page faults: 0
Voluntary context switches: 23077