./iterations/neb0_image02_iter58_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 15:39:08
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 0.301 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- 39 1.64 43 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 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 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 0.815 0.122 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 0.820 0.655 0.649- 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 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.693- 92 1.63 100 1.64 95 1.64 94 1.65
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 0.298 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 0.150 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 0.231 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 0.386 0.689 0.567- 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 0.376 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 0.858 0.519- 14 1.64 12 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 0.922 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 0.202 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 0.925 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 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 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 0.661- 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 0.845 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 0.888 0.979 0.593- 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 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.575 0.645- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 31 1.65 10 1.66
95 0.572 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.634- 114 0.97 10 1.63
100 0.622 0.545 0.758- 115 0.97 31 1.64
101 0.383 0.680 0.796- 116 0.97 117 0.98
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 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.150 0.269 0.676- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.720 0.537 0.766- 100 0.97
116 0.470 0.632 0.800- 101 0.97
117 0.370 0.680 0.755- 101 0.98
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
0.301312350 0.087333220 0.608197860
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345452970 0.344883510 0.536224780
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334199320 0.589115560 0.618978680
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347478390 0.836801240 0.539522400
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814571780 0.121789910 0.616705480
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839252560 0.353434520 0.535890370
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819881440 0.654694030 0.649401530
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842607590 0.856089040 0.544447220
0.966114230 0.386336470 0.651100160
0.543167770 0.213496290 0.647491910
0.571412940 0.510510440 0.693216960
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298323640 0.185701020 0.551583140
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360406540 0.435318290 0.594769940
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199101320 0.407246850 0.513215440
0.267386660 0.070075480 0.356091680
0.150254360 0.069799000 0.637007900
0.014060210 0.144516440 0.335923740
0.895940710 0.230639320 0.658802060
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386494310 0.689023190 0.566900200
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376468820 0.944832290 0.590988240
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188308980 0.858073890 0.519182860
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921829520 0.536179900 0.679716710
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785942220 0.201500590 0.556205690
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925285370 0.427967420 0.585733650
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706418100 0.435614200 0.514289780
0.758857240 0.097326340 0.359627710
0.667710400 0.096508680 0.649944100
0.508313220 0.185781620 0.337721450
0.393152700 0.150355230 0.661198440
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844830050 0.718390210 0.584929020
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887992210 0.979006580 0.593485100
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693908410 0.906015420 0.519151000
0.776272950 0.621851440 0.359577360
0.673167700 0.574785270 0.644919400
0.520238550 0.681272050 0.334016810
0.423379320 0.585561260 0.679529370
0.571684550 0.342644030 0.689133150
0.539362030 0.260421250 0.579782150
0.827140790 0.775304250 0.697945390
0.122325830 0.365643350 0.673365540
0.181025840 0.646775150 0.633534590
0.622099680 0.545096980 0.758308500
0.383141300 0.680244630 0.796074640
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
0.616274330 0.224113440 0.557233200
0.079837730 0.012333880 0.619323410
0.768068240 0.855199420 0.694572740
0.150426740 0.269370730 0.675635360
0.131428500 0.609097470 0.666091100
0.719891230 0.536965330 0.765901470
0.470479140 0.632469450 0.799802820
0.369761650 0.679708240 0.754786590
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
0.30131235 0.08733322 0.60819786
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34545297 0.34488351 0.53622478
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33419932 0.58911556 0.61897868
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34747839 0.83680124 0.53952240
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81457178 0.12178991 0.61670548
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83925256 0.35343452 0.53589037
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81988144 0.65469403 0.64940153
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84260759 0.85608904 0.54444722
0.96611423 0.38633647 0.65110016
0.54316777 0.21349629 0.64749191
0.57141294 0.51051044 0.69321696
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29832364 0.18570102 0.55158314
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36040654 0.43531829 0.59476994
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19910132 0.40724685 0.51321544
0.26738666 0.07007548 0.35609168
0.15025436 0.06979900 0.63700790
0.01406021 0.14451644 0.33592374
0.89594071 0.23063932 0.65880206
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38649431 0.68902319 0.56690020
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37646882 0.94483229 0.59098824
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18830898 0.85807389 0.51918286
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92182952 0.53617990 0.67971671
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78594222 0.20150059 0.55620569
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92528537 0.42796742 0.58573365
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70641810 0.43561420 0.51428978
0.75885724 0.09732634 0.35962771
0.66771040 0.09650868 0.64994410
0.50831322 0.18578162 0.33772145
0.39315270 0.15035523 0.66119844
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84483005 0.71839021 0.58492902
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88799221 0.97900658 0.59348510
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69390841 0.90601542 0.51915100
0.77627295 0.62185144 0.35957736
0.67316770 0.57478527 0.64491940
0.52023855 0.68127205 0.33401681
0.42337932 0.58556126 0.67952937
0.57168455 0.34264403 0.68913315
0.53936203 0.26042125 0.57978215
0.82714079 0.77530425 0.69794539
0.12232583 0.36564335 0.67336554
0.18102584 0.64677515 0.63353459
0.62209968 0.54509698 0.75830850
0.38314130 0.68024463 0.79607464
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
0.61627433 0.22411344 0.55723320
0.07983773 0.01233388 0.61932341
0.76806824 0.85519942 0.69457274
0.15042674 0.26937073 0.67563536
0.13142850 0.60909747 0.66609110
0.71989123 0.53696533 0.76590147
0.47047914 0.63246945 0.79980282
0.36976165 0.67970824 0.75478659
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93608396 0.85100284 14.24866484
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36620428 3.36065528 12.56250255
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25654512 5.74053053 14.50123444
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38594063 8.15405906 12.63975814
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93744809 1.18675986 14.44797864
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17794551 3.44397906 12.55466810
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98918711 6.37954813 15.21397124
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21063799 8.34200555 12.75513525
9.41412621 3.76458619 15.25376620
5.29280056 2.08037617 15.16923327
5.56803054 4.97457709 16.24046511
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90696101 1.80953016 12.92231330
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51191666 4.24188072 13.93407983
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94010697 3.96834363 12.02344710
2.60550118 0.68283790 8.34240193
1.46412657 0.68014379 14.92361724
0.13700719 1.40821444 7.86991389
8.73033298 2.24742334 15.43420385
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76612423 6.71406245 13.28115648
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66843265 9.20674818 13.84548337
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83494296 8.36134657 12.16324991
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98260183 5.22470852 15.92418557
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65847249 1.96348623 13.03060892
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01627674 4.17025149 13.72238052
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88356402 4.24476416 12.04861639
7.39454778 0.94837900 8.42524291
6.50638380 0.94041146 15.22668239
4.95316668 1.81031556 7.91203006
3.83100572 1.46510947 15.49034547
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23229435 7.00022409 13.70352990
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65288025 9.53975340 13.90397901
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76166560 8.82850418 12.16250350
7.56425203 6.05951942 8.42406333
6.55956148 5.60089160 15.10896533
5.06937091 6.63853286 7.82523894
4.12554358 5.70589630 15.91979663
5.57067719 3.33883307 16.14479092
5.25571622 2.53762799 13.58295068
8.05992454 7.55481271 16.35124125
1.19198203 3.56294581 15.77539239
1.76397371 6.30238403 14.84224564
6.06193835 5.31159940 17.76540888
3.73345143 6.62852135 18.65018192
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
6.00517428 2.18383308 13.05468109
0.77796439 0.12018527 14.50931067
7.48430271 8.33333681 16.27222789
1.46580629 2.62483459 15.82856901
1.28068136 5.93524066 15.60496914
7.01485051 5.23236200 17.94329455
4.58449929 6.16298471 18.73752453
3.60307584 6.62329460 17.68289870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.4233833E+04 (-0.2386569E+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 = 46044.79120983
-Hartree energ DENC = -76149.05600185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97642724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00899745
eigenvalues EBANDS = -1934.94755858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.83299049 eV
energy without entropy = 4233.82399305 energy(sigma->0) = 4233.82999134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664321E+04 (-0.4562939E+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 = 46044.79120983
-Hartree energ DENC = -76149.05600185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97642724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02263570
eigenvalues EBANDS = -6599.28223450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.48804718 eV
energy without entropy = -430.51068287 energy(sigma->0) = -430.49559241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128900E+03 (-0.5106833E+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 = 46044.79120983
-Hartree energ DENC = -76149.05600185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97642724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01237109
eigenvalues EBANDS = -7112.16197239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37804967 eV
energy without entropy = -943.39042077 energy(sigma->0) = -943.38217337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219476E+02 (-0.1214957E+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 = 46044.79120983
-Hartree energ DENC = -76149.05600185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97642724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227301
eigenvalues EBANDS = -7124.35663388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57280924 eV
energy without entropy = -955.58508226 energy(sigma->0) = -955.57690025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4002657E+00 (-0.3997189E+00)
number of electron 559.9999818 magnetization
augmentation part 51.8872184 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -76149.05600185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97642724
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01224877
eigenvalues EBANDS = -7124.75687537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97307497 eV
energy without entropy = -955.98532374 energy(sigma->0) = -955.97715789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080371E+03 (-0.4706193E+02)
number of electron 559.9999851 magnetization
augmentation part 42.2477754 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77452.57811639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92793604
PAW double counting = 45918.30191219 -45521.66978885
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.43793469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.93601505 eV
energy without entropy = -847.94761087 energy(sigma->0) = -847.93988032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4653101E+00 (-0.1441575E+01)
number of electron 559.9999852 magnetization
augmentation part 41.5670367 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77659.97150561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.09550821
PAW double counting = 65596.36537910 -65199.40886867
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.07119466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47070497 eV
energy without entropy = -847.48230081 energy(sigma->0) = -847.47457025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3348297E+00 (-0.9590739E-01)
number of electron 559.9999851 magnetization
augmentation part 41.7811514 magnetization
Broyden mixing:
rms(total) = 0.59281E+00 rms(broyden)= 0.59279E+00
rms(prec ) = 0.61006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0868 1.0868 2.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77755.88020710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05857707
PAW double counting = 75642.66860575 -75245.76942193
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.73340576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13587530 eV
energy without entropy = -847.14747114 energy(sigma->0) = -847.13974058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4646349E-01 (-0.4089547E-01)
number of electron 559.9999852 magnetization
augmentation part 41.7061543 magnetization
Broyden mixing:
rms(total) = 0.85539E-01 rms(broyden)= 0.85494E-01
rms(prec ) = 0.96056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
2.5208 1.0381 1.0381 1.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77879.12680634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97720264
PAW double counting = 83490.60252878 -83094.28069679
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.78161676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08941181 eV
energy without entropy = -847.10100766 energy(sigma->0) = -847.09327709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7022420E-02 (-0.7271749E-02)
number of electron 559.9999852 magnetization
augmentation part 41.6627469 magnetization
Broyden mixing:
rms(total) = 0.59220E-01 rms(broyden)= 0.59190E-01
rms(prec ) = 0.67405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
2.5536 1.6674 1.0279 1.0279 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77901.85984844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52520511
PAW double counting = 83045.83384057 -82649.47530465
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.64030348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09643423 eV
energy without entropy = -847.10803008 energy(sigma->0) = -847.10029951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9721825E-04 (-0.6683649E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6764075 magnetization
Broyden mixing:
rms(total) = 0.33678E-01 rms(broyden)= 0.33675E-01
rms(prec ) = 0.42473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.5022 2.2443 1.0331 1.0331 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77912.22238842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62657368
PAW double counting = 82836.50272282 -82440.06341819
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.45999801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09653145 eV
energy without entropy = -847.10812730 energy(sigma->0) = -847.10039673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1601554E-02 (-0.6982400E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6768227 magnetization
Broyden mixing:
rms(total) = 0.11834E-01 rms(broyden)= 0.11822E-01
rms(prec ) = 0.20894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.9491 2.5217 1.1458 1.1458 0.8986 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77928.73177356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76559475
PAW double counting = 82518.12548968 -82121.62115029
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.15627025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09813300 eV
energy without entropy = -847.10972885 energy(sigma->0) = -847.10199829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3579731E-02 (-0.4378862E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6820476 magnetization
Broyden mixing:
rms(total) = 0.13454E-01 rms(broyden)= 0.13448E-01
rms(prec ) = 0.17581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.1238 2.5424 1.1435 1.1435 1.1463 1.1463 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77941.08174770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83485733
PAW double counting = 82418.57359809 -82022.02014527
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.92825185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10171273 eV
energy without entropy = -847.11330858 energy(sigma->0) = -847.10557802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4238372E-02 (-0.2916897E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6817205 magnetization
Broyden mixing:
rms(total) = 0.93408E-02 rms(broyden)= 0.93324E-02
rms(prec ) = 0.12185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
3.4750 2.4651 2.1287 1.1310 1.1310 0.8995 1.0351 1.0174 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77948.28385615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85956896
PAW double counting = 82468.48085616 -82071.92631706
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.75617968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10595111 eV
energy without entropy = -847.11754695 energy(sigma->0) = -847.10981639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4757864E-02 (-0.1134064E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6794063 magnetization
Broyden mixing:
rms(total) = 0.33921E-02 rms(broyden)= 0.33860E-02
rms(prec ) = 0.53417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
4.7921 2.7623 2.4903 1.0852 1.0852 1.0778 1.0778 0.9095 0.9095 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77956.30090536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89409635
PAW double counting = 82561.16882105 -82164.62245497
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.77024271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11070897 eV
energy without entropy = -847.12230482 energy(sigma->0) = -847.11457425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2407437E-02 (-0.4249621E-04)
number of electron 559.9999852 magnetization
augmentation part 41.6782409 magnetization
Broyden mixing:
rms(total) = 0.36326E-02 rms(broyden)= 0.36312E-02
rms(prec ) = 0.43118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
5.3471 2.8286 2.4695 1.0370 1.0370 1.2420 1.0214 1.0214 1.0990 0.9521
0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77960.58228201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89851998
PAW double counting = 82582.14242887 -82185.60011352
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.49164640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11311641 eV
energy without entropy = -847.12471226 energy(sigma->0) = -847.11698169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1104408E-02 (-0.2012755E-04)
number of electron 559.9999852 magnetization
augmentation part 41.6783560 magnetization
Broyden mixing:
rms(total) = 0.24670E-02 rms(broyden)= 0.24653E-02
rms(prec ) = 0.29351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
5.6477 2.8193 2.4556 1.3659 1.2612 1.2612 1.0027 1.0027 1.0536 1.0536
0.8584 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77961.73531438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89322331
PAW double counting = 82565.97192761 -82169.43034501
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.33368901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11422081 eV
energy without entropy = -847.12581666 energy(sigma->0) = -847.11808610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6992773E-03 (-0.2986529E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6786561 magnetization
Broyden mixing:
rms(total) = 0.13217E-02 rms(broyden)= 0.13214E-02
rms(prec ) = 0.16957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8619
6.8202 3.1958 2.5152 2.4882 0.9745 0.9745 1.1785 1.1785 0.8751 1.0273
1.0273 0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77962.39239720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88988137
PAW double counting = 82555.55700126 -82159.01581766
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.67356452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11492009 eV
energy without entropy = -847.12651594 energy(sigma->0) = -847.11878538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5451458E-03 (-0.3871366E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6789662 magnetization
Broyden mixing:
rms(total) = 0.67910E-03 rms(broyden)= 0.67835E-03
rms(prec ) = 0.83694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
7.0830 3.4249 2.6186 2.4832 0.9922 0.9922 1.2174 1.2174 1.0263 1.0263
0.8701 0.8701 1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77963.09561024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88748096
PAW double counting = 82549.48052014 -82152.94013706
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.96769571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11546524 eV
energy without entropy = -847.12706109 energy(sigma->0) = -847.11933052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1032858E-03 (-0.2955792E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6786957 magnetization
Broyden mixing:
rms(total) = 0.64507E-03 rms(broyden)= 0.64403E-03
rms(prec ) = 0.72262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
7.3372 3.5779 2.8152 2.4781 1.2563 1.2563 0.9870 0.9870 1.2138 1.0215
1.0215 0.9131 0.9131 0.7801 0.7801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77963.25735592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89017020
PAW double counting = 82550.69473989 -82154.15430324
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.80879612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11556852 eV
energy without entropy = -847.12716437 energy(sigma->0) = -847.11943381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3722117E-04 (-0.3430926E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6788307 magnetization
Broyden mixing:
rms(total) = 0.56794E-03 rms(broyden)= 0.56791E-03
rms(prec ) = 0.61533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
7.4114 3.7893 2.8234 2.4499 1.7650 1.2176 1.2176 1.0561 1.0561 0.8614
0.8849 0.8849 0.9696 0.9696 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77963.31489845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89005672
PAW double counting = 82550.09039083 -82153.54885325
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.75227826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11560574 eV
energy without entropy = -847.12720159 energy(sigma->0) = -847.11947103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1975505E-04 (-0.2079786E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6788698 magnetization
Broyden mixing:
rms(total) = 0.26000E-03 rms(broyden)= 0.25991E-03
rms(prec ) = 0.29433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
7.7732 4.6930 2.9433 2.4999 2.2660 0.9945 0.9945 1.2033 1.2033 0.9866
0.9866 1.0253 1.0253 1.0722 1.0072 0.8564 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77963.36358811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89060444
PAW double counting = 82552.40752443 -82155.86541914
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.70472379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11562550 eV
energy without entropy = -847.12722135 energy(sigma->0) = -847.11949078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7974711E-05 (-0.1637521E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6788698 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.79120983
-Hartree energ DENC = -77963.42622950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89135456
PAW double counting = 82552.89733283 -82156.35501376
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.64305427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11563347 eV
energy without entropy = -847.12722932 energy(sigma->0) = -847.11949876
--------------------------------------------------------------------------------------------------------
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 -90.3321 2 -90.3112 3 -90.2541 4 -89.9517 5 -90.0839
6 -90.2247 7 -90.4459 8 -90.1868 9 -90.2495 10 -90.2630
11 -89.9229 12 -90.4671 13 -90.2114 14 -90.3900 15 -90.4749
16 -90.2934 17 -91.2175 18 -89.9668 19 -90.4206 20 -90.1965
21 -90.5024 22 -90.2587 23 -90.1800 24 -90.6810 25 -89.9445
26 -90.6115 27 -90.1897 28 -91.2281 29 -90.8243 30 -90.6740
31 -90.5401 32 -75.4355 33 -76.3581 34 -76.1591 35 -76.0204
36 -76.4501 37 -76.1417 38 -76.1495 39 -75.9831 40 -76.0621
41 -76.2623 42 -76.0705 43 -75.7314 44 -76.2113 45 -76.3410
46 -76.2141 47 -76.7827 48 -75.4646 49 -75.9871 50 -76.1081
51 -76.2347 52 -76.4151 53 -76.2014 54 -76.1667 55 -76.2243
56 -76.0490 57 -76.3599 58 -76.0496 59 -76.3698 60 -76.1282
61 -76.0785 62 -76.5483 63 -75.4658 64 -76.5355 65 -76.1413
66 -76.9730 67 -76.5041 68 -76.4513 69 -76.1238 70 -76.6339
71 -76.0728 72 -76.3952 73 -76.0577 74 -76.5808 75 -76.2891
76 -76.8043 77 -76.3045 78 -76.4101 79 -75.4920 80 -76.1306
81 -76.0939 82 -76.5684 83 -76.4847 84 -76.2660 85 -76.1681
86 -76.9773 87 -76.0476 88 -76.5626 89 -76.0393 90 -76.5196
91 -76.1918 92 -76.3338 93 -76.2008 94 -76.3192 95 -76.6131
96 -76.5895 97 -76.3189 98 -76.4219 99 -76.0761 100 -76.4682
101 -74.5533 102 -38.9232 103 -40.6578 104 -38.9585 105 -40.6073
106 -38.9388 107 -40.7082 108 -38.9671 109 -40.6851 110 -40.5152
111 -40.3398 112 -40.5756 113 -40.3061 114 -40.1510 115 -40.7082
116 -38.5388 117 -38.5793
E-fermi : -1.0990 XC(G=0): -6.1454 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.3018 2.00000
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254 -3.2052 2.00000
255 -3.1930 2.00000
256 -3.1741 2.00000
257 -3.1516 2.00000
258 -3.1301 2.00000
259 -3.1021 2.00000
260 -3.0960 2.00000
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262 -3.0631 2.00000
263 -3.0389 2.00000
264 -3.0139 2.00000
265 -3.0029 2.00000
266 -2.9775 2.00000
267 -2.9722 2.00000
268 -2.9481 2.00000
269 -2.8817 2.00000
270 -2.8522 2.00000
271 -2.8170 2.00000
272 -2.7577 2.00000
273 -2.7277 2.00000
274 -2.6994 2.00000
275 -2.6640 2.00000
276 -2.5586 2.00000
277 -2.5017 2.00000
278 -2.4744 2.00000
279 -2.4235 2.00000
280 -1.2674 1.99997
281 2.5324 -0.00000
282 3.1354 -0.00000
283 3.6210 -0.00000
284 4.0292 -0.00000
285 4.3470 0.00000
286 4.4709 0.00000
287 4.5025 0.00000
288 4.5613 0.00000
289 4.6120 0.00000
290 4.8315 0.00000
291 4.8406 0.00000
292 5.1279 0.00000
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294 5.1842 0.00000
295 5.2335 0.00000
296 5.2807 0.00000
297 5.3436 0.00000
298 5.3864 0.00000
299 5.4569 0.00000
300 5.4869 0.00000
301 5.5982 0.00000
302 5.6302 0.00000
303 5.7124 0.00000
304 5.7235 0.00000
305 5.8496 0.00000
306 5.9038 0.00000
307 5.9843 0.00000
308 6.0102 0.00000
309 6.0830 0.00000
310 6.1270 0.00000
311 6.1894 0.00000
312 6.2163 0.00000
313 6.2423 0.00000
314 6.2582 0.00000
315 6.3203 0.00000
316 6.3458 0.00000
317 6.3549 0.00000
318 6.4047 0.00000
319 6.4446 0.00000
320 6.5075 0.00000
321 6.5408 0.00000
322 6.5539 0.00000
323 6.5741 0.00000
324 6.5958 0.00000
325 6.6246 0.00000
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331 6.8161 0.00000
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333 6.8430 0.00000
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335 6.8894 0.00000
336 6.9263 0.00000
337 6.9769 0.00000
338 7.0220 0.00000
339 7.0354 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.8201 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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ 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 57691.72783 57627.94353-69275.06863 -93.25399 443.80189 -182.49159
Hartree 67618.98336 67317.33112-56972.76734 -6.91516 472.41763 -119.89966
E(xc) -2611.00901 -2609.55134 -2611.16128 0.57011 -0.12372 -0.40728
Local ************************118343.40005 104.98706 -935.93592 270.69929
n-local -800.26408 -795.00538 -780.99401 -10.74866 -4.61590 0.25255
augment 335.29603 332.06122 329.79509 0.94697 1.66477 1.95186
Kinetic 10530.39201 10478.39705 10442.48939 12.26933 25.18801 27.63834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9022969 -24.2178880 -40.7095466 7.8556561 2.3967666 -2.2564852
in kB -12.8939796 -17.4427313 -29.3207105 5.6579706 1.7262511 -1.6252146
external PRESSURE = -19.8858071 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
-----------------------------------------------------------------------------------------------
0.478E+01 0.112E+02 0.735E+02 -.429E+01 -.103E+02 -.735E+02 -.460E+00 -.769E+00 -.221E-01 -.391E-04 -.120E-03 -.228E-03
0.237E+01 0.782E+01 0.231E+03 -.253E+01 -.762E+01 -.231E+03 0.814E-01 -.257E+00 -.299E+00 -.609E-05 -.462E-04 0.182E-03
0.458E+02 0.563E+02 -.458E+03 -.457E+02 -.574E+02 0.458E+03 -.121E+00 0.110E+01 0.346E+00 0.444E-04 -.271E-03 0.437E-03
0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.254E-04 -.113E-05 0.103E-03
0.177E+02 -.321E+00 -.773E+02 -.149E+02 0.169E+01 0.778E+02 -.287E+01 -.829E+00 -.115E+01 -.878E-04 -.439E-04 -.406E-03
0.816E+01 0.283E+00 0.375E+03 -.798E+01 -.990E-01 -.376E+03 -.184E+00 -.168E+00 0.296E+00 -.391E-04 -.548E-04 0.374E-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 -.301E-05 -.559E-04 -.375E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.111E-04 -.466E-04 -.611E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.290E-04 -.315E-04 -.119E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.129E-04 0.728E-04 -.148E-03
-.348E+02 0.365E+02 -.264E+02 0.407E+02 -.393E+02 0.220E+02 -.588E+01 0.274E+01 0.438E+01 0.128E-04 -.569E-04 0.365E-05
0.449E+02 0.547E+02 -.975E+02 -.507E+02 -.594E+02 0.942E+02 0.581E+01 0.465E+01 0.324E+01 -.133E-04 -.105E-03 0.661E-04
0.457E+02 -.771E+02 -.147E+03 -.506E+02 0.838E+02 0.146E+03 0.484E+01 -.675E+01 0.408E+00 -.820E-04 -.310E-04 0.147E-03
-.250E+02 0.751E+02 -.164E+03 0.274E+02 -.829E+02 0.164E+03 -.246E+01 0.777E+01 -.561E+00 0.419E-04 -.313E-04 0.266E-03
0.337E+02 0.141E+01 -.200E+03 -.379E+02 -.434E+01 0.206E+03 0.426E+01 0.296E+01 -.642E+01 0.142E-05 0.532E-04 0.332E-03
-.900E+02 0.646E+01 -.163E+03 0.980E+02 -.698E+01 0.164E+03 -.808E+01 0.582E+00 -.177E+01 -.370E-04 0.703E-04 0.147E-03
-.540E+02 0.227E+02 -.130E+03 0.614E+02 -.267E+02 0.132E+03 -.723E+01 0.392E+01 -.951E+00 -.152E-03 0.806E-04 0.136E-03
0.319E+02 -.253E+02 -.599E+02 -.333E+02 0.254E+02 0.519E+02 0.128E+01 -.530E-01 0.809E+01 -.703E-04 0.746E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.224E+02 0.101E+03 0.298E-12 -.103E-12 0.722E-11 0.134E+03 0.225E+02 -.101E+03 -.518E-03 0.947E-03 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.032772 0.096301 0.039314
3.64319 1.18663 7.19093 -0.077815 -0.052621 -0.090459
2.93608 0.85100 14.24866 0.010541 0.001045 0.003289
0.98016 3.85214 3.50165 -0.002331 -0.024035 -0.040220
0.91191 3.70066 10.83196 -0.039607 0.536607 -0.586824
3.42637 3.59238 5.35134 -0.006004 0.015831 -0.093687
3.36620 3.36066 12.56250 -0.047485 -0.060946 -0.068313
1.25716 6.12920 8.94385 -0.106004 -0.201214 0.232160
3.70061 6.06168 7.17946 -0.044899 -0.001430 0.033456
3.25655 5.74053 14.50123 0.095382 -0.053593 0.094697
1.10768 8.70983 3.42919 -0.001989 -0.006882 -0.051303
0.86185 8.51466 10.85531 0.478623 -0.318953 -0.012819
3.50580 8.47334 5.34819 -0.025702 -0.028911 -0.096964
3.38594 8.15406 12.63976 -0.022589 0.109208 -0.064212
6.08976 1.66641 9.05526 0.029219 -0.049670 -0.239639
8.47391 0.94253 7.21552 0.070439 -0.039037 -0.127180
7.93745 1.18676 14.44798 0.011804 0.004729 0.049138
5.81565 3.57445 3.47499 0.049809 -0.007507 -0.025275
5.84833 4.11701 10.79491 -0.271524 0.865208 -0.214687
8.25403 3.36542 5.37144 0.012036 0.065237 -0.100809
8.17795 3.44398 12.55467 0.025541 0.031478 0.018917
6.16166 6.59339 9.01815 -0.055676 -0.088460 0.091506
8.53625 5.87040 7.14229 0.067456 0.021766 0.011744
7.98919 6.37955 15.21397 -0.019944 0.006745 0.066603
5.88685 8.45173 3.45303 0.041190 0.001452 -0.013260
5.75108 8.99104 10.84739 0.397318 -0.654552 0.602937
8.35242 8.26439 5.29994 0.009389 0.011215 -0.124018
8.21064 8.34201 12.75514 0.037513 0.023617 0.018280
9.41413 3.76459 15.25377 -0.027273 0.001276 -0.024396
5.29280 2.08038 15.16923 0.067773 0.007906 -0.004574
5.56803 4.97458 16.24047 -0.295722 0.079269 -0.154573
0.69799 0.14651 2.41642 -0.012454 -0.017312 0.024829
0.79461 0.27824 10.26788 -0.094199 -0.039619 0.032004
2.93808 2.34424 6.28344 0.006648 0.003574 0.041820
2.90696 1.80953 12.92231 -0.025322 0.053786 -0.039177
1.50512 2.61629 2.51596 0.002486 0.039258 0.015137
1.52236 2.69321 9.71735 -0.029227 -0.173468 -0.066394
4.07524 4.76882 6.27120 0.022139 -0.068341 -0.003175
3.51192 4.24188 13.93408 -0.018345 0.068998 0.022186
4.53334 3.00847 4.30796 0.030705 -0.021651 0.016377
4.37021 3.65170 11.25589 -0.481284 -0.664201 1.176211
2.17067 4.24195 4.54961 -0.035708 0.019824 0.024646
1.94011 3.96834 12.02345 0.043607 0.001159 0.020538
2.60550 0.68284 8.34240 0.018066 -0.005333 -0.005602
1.46413 0.68014 14.92362 -0.001982 -0.007032 0.010845
0.13701 1.40821 7.86991 -0.030278 0.023124 -0.010320
8.73033 2.24742 15.43420 -0.014504 -0.012684 -0.014467
0.49536 5.06854 2.56549 -0.005889 -0.018843 0.027968
0.69133 5.13438 10.09884 -0.292380 0.166366 -0.478551
3.00486 7.23003 6.27931 -0.012042 0.048427 -0.003314
3.76612 6.71406 13.28116 -0.054808 -0.081668 -0.003365
1.61609 7.42942 2.49391 0.004157 0.005808 0.027051
1.40408 7.58213 9.65039 -0.058303 0.126055 -0.023966
4.11017 9.66701 6.28089 0.020660 -0.020712 0.030911
3.66843 9.20675 13.84548 -0.023323 -0.001957 -0.013876
4.64460 7.88531 4.34328 0.011035 0.003822 0.038336
4.28641 8.47814 11.32577 0.170074 -0.084052 0.021374
2.27596 9.10900 4.49739 -0.010535 0.024701 0.040243
1.83494 8.36135 12.16325 0.004874 -0.004545 0.029817
2.70045 5.62431 8.39224 0.068435 0.016961 -0.067613
0.28041 6.25708 7.65577 -0.017929 0.059621 -0.081729
8.98260 5.22471 15.92419 0.020179 -0.109865 0.014715
5.43753 9.62382 2.44379 0.011238 -0.012582 0.018092
5.60880 0.78033 10.33861 0.070892 -0.061080 0.259723
7.96584 1.89758 6.00423 -0.025110 0.020395 0.047542
7.65847 1.96349 13.03061 -0.001895 0.006308 -0.007528
6.33914 2.30596 2.53196 -0.011529 0.025554 0.011067
6.42018 3.16217 9.60558 0.084971 -0.052215 0.207183
8.56655 4.33340 6.63840 -0.012181 -0.087524 -0.027918
9.01628 4.17025 13.72238 0.020648 -0.005765 0.005915
9.50238 3.20729 4.35038 0.047760 -0.033630 0.008374
9.22310 3.17975 11.40751 1.101081 -0.321626 -1.747724
6.98005 3.94776 4.55312 -0.040115 0.011508 0.020006
6.88356 4.24476 12.04862 0.021022 -0.008432 0.015294
7.39455 0.94838 8.42524 -0.094786 0.025918 0.090149
6.50638 0.94041 15.22668 0.052566 -0.023865 -0.016175
4.95317 1.81032 7.91203 0.081589 0.016796 0.099059
3.83101 1.46511 15.49035 -0.100220 -0.005193 0.000851
5.40081 4.76328 2.47208 -0.006880 -0.004339 -0.003672
5.72889 5.64051 10.25825 -0.198611 0.061742 -0.331327
8.05086 6.77733 5.88571 -0.033822 0.038871 0.011249
8.23229 7.00022 13.70353 0.031753 0.063980 -0.145976
6.37924 7.16884 2.51406 0.011164 0.019214 0.019057
6.31915 8.09314 9.62248 -0.006499 0.132397 -0.035430
8.66875 9.20291 6.59193 0.011743 -0.018453 0.028544
8.65288 9.53975 13.90398 0.013311 -0.035479 -0.028695
9.59971 8.13111 4.27945 0.059164 -0.028012 0.026203
9.12757 8.07245 11.38136 -0.637485 0.487992 1.570804
7.08244 8.86113 4.48485 -0.048753 0.037968 0.006576
6.76167 8.82850 12.16250 -0.023480 -0.013613 -0.020744
7.56425 6.05952 8.42406 -0.027380 -0.005577 0.005005
6.55956 5.60089 15.10897 0.085419 0.025929 -0.137300
5.06937 6.63853 7.82524 0.016016 0.022623 -0.037543
4.12554 5.70590 15.91980 0.190848 -0.093523 0.014352
5.57068 3.33883 16.14479 0.040916 0.024752 -0.049389
5.25572 2.53763 13.58295 -0.071083 -0.004869 -0.083555
8.05992 7.55481 16.35124 -0.047068 -0.048227 -0.010802
1.19198 3.56295 15.77539 0.024470 0.023059 0.004240
1.76397 6.30238 14.84225 0.014535 -0.058173 0.002639
6.06194 5.31160 17.76541 -0.088761 0.130508 0.017831
3.73345 6.62852 18.65018 -0.226176 0.150831 0.100448
1.00570 1.09031 2.51267 0.003468 -0.016385 -0.014502
1.94674 2.90037 1.69924 0.007704 -0.015688 -0.006618
0.93543 5.96285 2.56643 0.010706 0.011729 -0.012914
2.04724 7.67811 1.65985 0.000547 -0.016859 0.000290
5.77267 0.81621 2.53088 0.003012 -0.015630 -0.028943
6.71537 2.57148 1.67677 0.000287 -0.012446 0.001791
5.77530 5.68547 2.53725 0.013546 0.018760 -0.012383
6.76885 7.42156 1.66092 0.003804 -0.019680 0.002573
6.00517 2.18383 13.05468 0.019964 -0.029523 -0.041109
0.77796 0.12019 14.50931 0.000081 -0.002245 0.000641
7.48430 8.33334 16.27223 -0.008131 -0.031256 -0.022034
1.46581 2.62483 15.82857 0.012323 -0.019226 0.000918
1.28068 5.93524 15.60497 0.097516 0.022170 0.052206
7.01485 5.23236 17.94329 -0.055714 0.055578 0.053824
4.58450 6.16298 18.73752 0.098213 0.013340 0.096068
3.60308 6.62329 17.68290 -0.093394 0.031916 0.091475
-----------------------------------------------------------------------------------
total drift: 0.051289 0.088938 0.019234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1156334746 eV
energy without entropy= -847.1272293235 energy(sigma->0) = -847.11949876
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.964 0.487 2.073
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
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 2.050
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 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.601 0.901 0.440 1.942
29 0.624 0.958 0.476 2.058
30 0.629 0.980 0.497 2.106
31 0.624 0.969 0.490 2.084
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 4.227
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 3.001 0.006 4.242
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 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
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 2.993 0.007 4.242
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 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 2.977 0.005 4.211
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 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.966 0.006 4.210
95 1.233 2.992 0.005 4.230
96 1.244 2.988 0.010 4.241
97 1.243 2.956 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.242 2.962 0.010 4.215
100 1.240 2.967 0.010 4.217
101 1.249 2.938 0.015 4.203
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 0.152 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 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.156 0.006 0.000 0.162
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1041.384
User time (sec): 852.722
System time (sec): 188.661
Elapsed time (sec): 1042.908
Maximum memory used (kb): 941036.
Average memory used (kb): N/A
Minor page faults: 302688
Major page faults: 0
Voluntary context switches: 23241