./iterations/neb0_image02_iter26_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 04:09:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 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 1.63 43 1.64 35 1.66 41 1.68
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 1.65 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 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.838 0.539- 51 1.62 55 1.63 57 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 1.57 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 0.818 0.656 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.696- 92 1.63 95 1.63 94 1.65 100 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 0.300 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 0.436 0.595- 10 1.62 7 1.63
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.68
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.381 0.688 0.566- 14 1.62 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 14 1.63 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 0.920 0.536 0.680- 29 1.67 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 0.201 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 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 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 1.65
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 0.841 0.718 0.585- 28 1.65 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
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 0.670 0.579 0.647- 24 1.62 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.586 0.680- 31 1.65 10 1.68
95 0.568 0.344 0.690- 30 1.61 31 1.63
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.631- 114 0.97 10 1.63
100 0.628 0.534 0.761- 115 0.98 31 1.65
101 0.376 0.684 0.795- 117 0.94 116 1.00
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.767 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.728 0.533 0.768- 100 0.98
116 0.465 0.632 0.797- 101 1.00
117 0.366 0.685 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
0.302324450 0.087574210 0.608520500
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345262530 0.345456510 0.536352820
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.333653830 0.588810040 0.619036210
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346226380 0.838151020 0.539302000
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814221100 0.121182620 0.616728860
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838874390 0.352599290 0.535807280
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817953080 0.655722310 0.650101420
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841887990 0.855600790 0.544416860
0.965544660 0.386134000 0.651005750
0.542917610 0.215385100 0.648365500
0.571055760 0.511482500 0.695618080
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299508220 0.186148190 0.551871960
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359292090 0.435582800 0.594910310
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198819810 0.407005500 0.513314230
0.267386660 0.070075480 0.356091680
0.151416800 0.069451380 0.637667900
0.014060210 0.144516440 0.335923740
0.896829100 0.229672850 0.658524650
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.380619940 0.687949900 0.565614190
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376851730 0.944610190 0.591162930
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187347360 0.862604180 0.519543960
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919891100 0.535916320 0.679782180
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785343390 0.200612870 0.556070630
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923974240 0.427527910 0.585807580
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706222110 0.435272390 0.514360960
0.758857240 0.097326340 0.359627710
0.667611110 0.098017800 0.650510970
0.508313220 0.185781620 0.337721450
0.393355770 0.150541740 0.661760170
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840632930 0.717856400 0.585077330
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887154930 0.977934620 0.593563790
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693425970 0.905880630 0.519108380
0.776272950 0.621851440 0.359577360
0.670047200 0.579379130 0.647363540
0.520238550 0.681272050 0.334016810
0.423620610 0.586098970 0.680389080
0.567568130 0.344367680 0.690163210
0.540073270 0.263904330 0.580895820
0.827857510 0.777142370 0.698236880
0.121279980 0.366482330 0.673839270
0.177360880 0.642766670 0.630692740
0.628077860 0.534279260 0.761432070
0.376099920 0.683684120 0.794789790
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
0.615322440 0.225097570 0.558154750
0.081486730 0.012402460 0.619452400
0.767232190 0.855782090 0.694509950
0.149988510 0.270452720 0.675900300
0.125974340 0.610920510 0.663718520
0.727776870 0.532943750 0.767870210
0.464808960 0.631590940 0.796886570
0.365990960 0.684653440 0.755049640
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
0.30232445 0.08757421 0.60852050
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34526253 0.34545651 0.53635282
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33365383 0.58881004 0.61903621
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34622638 0.83815102 0.53930200
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81422110 0.12118262 0.61672886
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83887439 0.35259929 0.53580728
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81795308 0.65572231 0.65010142
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84188799 0.85560079 0.54441686
0.96554466 0.38613400 0.65100575
0.54291761 0.21538510 0.64836550
0.57105576 0.51148250 0.69561808
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29950822 0.18614819 0.55187196
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35929209 0.43558280 0.59491031
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19881981 0.40700550 0.51331423
0.26738666 0.07007548 0.35609168
0.15141680 0.06945138 0.63766790
0.01406021 0.14451644 0.33592374
0.89682910 0.22967285 0.65852465
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38061994 0.68794990 0.56561419
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37685173 0.94461019 0.59116293
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18734736 0.86260418 0.51954396
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91989110 0.53591632 0.67978218
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78534339 0.20061287 0.55607063
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92397424 0.42752791 0.58580758
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70622211 0.43527239 0.51436096
0.75885724 0.09732634 0.35962771
0.66761111 0.09801780 0.65051097
0.50831322 0.18578162 0.33772145
0.39335577 0.15054174 0.66176017
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84063293 0.71785640 0.58507733
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88715493 0.97793462 0.59356379
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69342597 0.90588063 0.51910838
0.77627295 0.62185144 0.35957736
0.67004720 0.57937913 0.64736354
0.52023855 0.68127205 0.33401681
0.42362061 0.58609897 0.68038908
0.56756813 0.34436768 0.69016321
0.54007327 0.26390433 0.58089582
0.82785751 0.77714237 0.69823688
0.12127998 0.36648233 0.67383927
0.17736088 0.64276667 0.63069274
0.62807786 0.53427926 0.76143207
0.37609992 0.68368412 0.79478979
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
0.61532244 0.22509757 0.55815475
0.08148673 0.01240246 0.61945240
0.76723219 0.85578209 0.69450995
0.14998851 0.27045272 0.67590030
0.12597434 0.61092051 0.66371852
0.72777687 0.53294375 0.76787021
0.46480896 0.63159094 0.79688657
0.36599096 0.68465344 0.75504964
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94594618 0.85335113 14.25622355
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36434858 3.36623878 12.56550223
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25122969 5.73755345 14.50258224
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37374064 8.16721175 12.63459468
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93403095 1.18084223 14.44852638
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17426050 3.43584031 12.55272150
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97039656 6.38956802 15.23036804
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20362598 8.33724789 12.75442398
9.40857614 3.76261326 15.25155439
5.29036293 2.09878134 15.18969946
5.56455006 4.98404915 16.29671778
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91850394 1.81388753 12.92907968
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50105710 4.24445819 13.93736837
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93736385 3.96599183 12.02576152
2.60550118 0.68283790 8.34240193
1.47545375 0.67675647 14.93907951
0.13700719 1.40821444 7.86991389
8.73898974 2.23800575 15.42770477
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.70888249 6.70360397 13.25102825
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67216385 9.20458397 13.84957595
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82557263 8.40549116 12.17170964
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96371324 5.22214012 15.92571938
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65263730 1.95483600 13.02744478
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00350067 4.16596876 13.72411253
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88165423 4.24143346 12.05028398
7.39454778 0.94837900 8.42524291
6.50541629 0.95511681 15.23996284
4.95316668 1.81031556 7.91203006
3.83298450 1.46692689 15.50350550
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.19139627 6.99502248 13.70700446
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64472153 9.52930788 13.90582253
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75696455 8.82719074 12.16150501
7.56425203 6.05951942 8.42406333
6.52915433 5.64565564 15.16622586
5.06937091 6.63853286 7.82523894
4.12789478 5.71113592 15.93993764
5.53056548 3.35562887 16.16892283
5.26264677 2.57156824 13.60904138
8.06690849 7.57272394 16.35807019
1.18179093 3.57112110 15.78649079
1.72826117 6.26332412 14.77566769
6.12019165 5.20618808 17.83858688
3.66483797 6.66203684 18.62008087
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
5.99589876 2.19342275 13.07627087
0.79403277 0.12085354 14.51233260
7.47615597 8.33901454 16.27075687
1.46153604 2.63537785 15.83477594
1.22753428 5.95300494 15.54938510
7.09169071 5.19317444 17.98941756
4.52924725 6.15442423 18.66920356
3.56633303 6.67148221 17.68906135
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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) : 0.4231907E+04 (-0.2386447E+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 = 45855.14611206
-Hartree energ DENC = -75960.65642029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85010190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01027766
eigenvalues EBANDS = -1935.48266236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.90677005 eV
energy without entropy = 4231.91704772 energy(sigma->0) = 4231.91019594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661057E+04 (-0.4560122E+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 = 45855.14611206
-Hartree energ DENC = -75960.65642029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85010190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193371
eigenvalues EBANDS = -6596.56198397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.15034018 eV
energy without entropy = -429.16227389 energy(sigma->0) = -429.15431809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139693E+03 (-0.5117511E+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 = 45855.14611206
-Hartree energ DENC = -75960.65642029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85010190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01462180
eigenvalues EBANDS = -7110.53392305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.11959117 eV
energy without entropy = -943.13421297 energy(sigma->0) = -943.12446510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1230925E+02 (-0.1226295E+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 = 45855.14611206
-Hartree energ DENC = -75960.65642029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85010190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01426725
eigenvalues EBANDS = -7122.84281485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42883752 eV
energy without entropy = -955.44310477 energy(sigma->0) = -955.43359327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4053493E+00 (-0.4047930E+00)
number of electron 559.9999565 magnetization
augmentation part 51.8897436 magnetization
Broyden mixing:
rms(total) = 0.81239E+01 rms(broyden)= 0.81182E+01
rms(prec ) = 0.84356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -75960.65642029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85010190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01418014
eigenvalues EBANDS = -7123.24807708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.83418686 eV
energy without entropy = -955.84836700 energy(sigma->0) = -955.83891358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081097E+03 (-0.4710792E+02)
number of electron 559.9999638 magnetization
augmentation part 42.2451215 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77265.29151810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82718857
PAW double counting = 45903.06957553 -45506.43261424
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5770.77201085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.72450018 eV
energy without entropy = -847.73609603 energy(sigma->0) = -847.72836546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4649402E+00 (-0.1442113E+01)
number of electron 559.9999641 magnetization
augmentation part 41.5656262 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= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77472.34897895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96726769
PAW double counting = 65551.96200458 -65154.99098241
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.72374977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25955995 eV
energy without entropy = -847.27115580 energy(sigma->0) = -847.26342524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3319860E+00 (-0.9634531E-01)
number of electron 559.9999640 magnetization
augmentation part 41.7788868 magnetization
Broyden mixing:
rms(total) = 0.59385E+00 rms(broyden)= 0.59383E+00
rms(prec ) = 0.61105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
1.0867 1.0867 2.5032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77568.25596516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93037656
PAW double counting = 75575.98206411 -75179.06586962
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5482.39305874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92757395 eV
energy without entropy = -846.93916979 energy(sigma->0) = -846.93143923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4363739E-01 (-0.4100206E-01)
number of electron 559.9999641 magnetization
augmentation part 41.7040793 magnetization
Broyden mixing:
rms(total) = 0.85629E-01 rms(broyden)= 0.85585E-01
rms(prec ) = 0.95944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5198 1.0376 1.0376 1.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77691.60477807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85192624
PAW double counting = 83424.94256941 -83028.60093651
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5364.34759653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88393655 eV
energy without entropy = -846.89553240 energy(sigma->0) = -846.88780184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7049647E-02 (-0.7229501E-02)
number of electron 559.9999641 magnetization
augmentation part 41.6608339 magnetization
Broyden mixing:
rms(total) = 0.59478E-01 rms(broyden)= 0.59449E-01
rms(prec ) = 0.67483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.5526 1.6640 1.0275 1.0275 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77714.13205732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39164386
PAW double counting = 82976.11472922 -82579.73692346
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5342.40325739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89098620 eV
energy without entropy = -846.90258205 energy(sigma->0) = -846.89485148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1120119E-03 (-0.6565756E-03)
number of electron 559.9999641 magnetization
augmentation part 41.6743157 magnetization
Broyden mixing:
rms(total) = 0.33885E-01 rms(broyden)= 0.33882E-01
rms(prec ) = 0.42487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.5055 2.2345 1.0313 1.0313 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77724.48001136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49505135
PAW double counting = 82767.57555106 -82371.11740438
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5332.23916379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89109821 eV
energy without entropy = -846.90269406 energy(sigma->0) = -846.89496349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1529762E-02 (-0.6883209E-03)
number of electron 559.9999641 magnetization
augmentation part 41.6748180 magnetization
Broyden mixing:
rms(total) = 0.11740E-01 rms(broyden)= 0.11728E-01
rms(prec ) = 0.20702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.9398 2.5215 1.1445 1.1445 0.8974 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77740.95033384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63479258
PAW double counting = 82449.78937455 -82053.26604294
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5315.97529722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89262797 eV
energy without entropy = -846.90422382 energy(sigma->0) = -846.89649326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3421433E-02 (-0.4293932E-03)
number of electron 559.9999641 magnetization
augmentation part 41.6799426 magnetization
Broyden mixing:
rms(total) = 0.13330E-01 rms(broyden)= 0.13325E-01
rms(prec ) = 0.17443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
3.1119 2.5433 1.1492 1.1492 1.1416 1.1416 0.8873 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77753.22080829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70456750
PAW double counting = 82348.20575715 -81951.63349222
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5303.82695245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89604941 eV
energy without entropy = -846.90764525 energy(sigma->0) = -846.89991469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4037486E-02 (-0.2901756E-03)
number of electron 559.9999641 magnetization
augmentation part 41.6795590 magnetization
Broyden mixing:
rms(total) = 0.93464E-02 rms(broyden)= 0.93380E-02
rms(prec ) = 0.12192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
3.4550 2.4650 2.1092 1.1291 1.1291 0.9005 1.0320 1.0142 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77760.36487022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72978349
PAW double counting = 82395.82366165 -81999.24985859
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5296.71368212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90008689 eV
energy without entropy = -846.91168274 energy(sigma->0) = -846.90395218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4630798E-02 (-0.1121266E-03)
number of electron 559.9999641 magnetization
augmentation part 41.6775298 magnetization
Broyden mixing:
rms(total) = 0.34333E-02 rms(broyden)= 0.34272E-02
rms(prec ) = 0.53923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
4.7364 2.7549 2.4919 1.0823 1.0823 1.0774 1.0774 0.9087 0.9087 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77768.39232031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76410229
PAW double counting = 82487.76855061 -82091.20177012
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5288.71815906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90471769 eV
energy without entropy = -846.91631354 energy(sigma->0) = -846.90858297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2380469E-02 (-0.4311243E-04)
number of electron 559.9999641 magnetization
augmentation part 41.6763209 magnetization
Broyden mixing:
rms(total) = 0.36390E-02 rms(broyden)= 0.36376E-02
rms(prec ) = 0.43254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
5.3265 2.8289 2.4732 1.0292 1.0292 1.2227 1.0300 1.0300 1.1127 0.9380
0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77772.75090550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76935869
PAW double counting = 82509.61357053 -82113.05106300
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.36293779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90709816 eV
energy without entropy = -846.91869401 energy(sigma->0) = -846.91096344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1097226E-02 (-0.2048585E-04)
number of electron 559.9999641 magnetization
augmentation part 41.6763747 magnetization
Broyden mixing:
rms(total) = 0.24483E-02 rms(broyden)= 0.24465E-02
rms(prec ) = 0.29129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
5.6320 2.8213 2.4571 1.2736 1.2736 1.0006 1.0006 1.3295 1.0539 1.0539
0.8584 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77773.97420294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76448688
PAW double counting = 82494.31410769 -82097.75272876
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.13473716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90819539 eV
energy without entropy = -846.91979123 energy(sigma->0) = -846.91206067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6768249E-03 (-0.2932885E-05)
number of electron 559.9999641 magnetization
augmentation part 41.6766595 magnetization
Broyden mixing:
rms(total) = 0.13388E-02 rms(broyden)= 0.13386E-02
rms(prec ) = 0.17106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
6.7965 3.1709 2.5348 2.4674 0.9728 0.9728 1.1908 1.1908 1.0435 1.0435
0.8780 0.9540 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77774.62046547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76117339
PAW double counting = 82483.70146162 -82087.14057897
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.48534168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90887221 eV
energy without entropy = -846.92046806 energy(sigma->0) = -846.91273749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5466892E-03 (-0.3806150E-05)
number of electron 559.9999641 magnetization
augmentation part 41.6769962 magnetization
Broyden mixing:
rms(total) = 0.68986E-03 rms(broyden)= 0.68915E-03
rms(prec ) = 0.84555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8549
7.0851 3.4123 2.6037 2.4860 0.9925 0.9925 1.2193 1.2193 1.0230 1.0230
0.8697 0.8697 1.0864 1.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77775.33168689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75877158
PAW double counting = 82477.41049137 -82080.85047640
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.77139746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90941890 eV
energy without entropy = -846.92101475 energy(sigma->0) = -846.91328418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.1002173E-03 (-0.2899725E-05)
number of electron 559.9999641 magnetization
augmentation part 41.6767382 magnetization
Broyden mixing:
rms(total) = 0.61961E-03 rms(broyden)= 0.61856E-03
rms(prec ) = 0.69825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8223
7.3425 3.5656 2.8097 2.4777 1.2767 1.2767 0.9875 0.9875 1.2050 1.0197
1.0197 0.9131 0.9131 0.8039 0.7364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77775.48756380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76128218
PAW double counting = 82478.52939930 -82081.96939508
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.61812062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90951912 eV
energy without entropy = -846.92111496 energy(sigma->0) = -846.91338440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3947318E-04 (-0.3548227E-06)
number of electron 559.9999641 magnetization
augmentation part 41.6768522 magnetization
Broyden mixing:
rms(total) = 0.55941E-03 rms(broyden)= 0.55937E-03
rms(prec ) = 0.60649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
7.4586 3.8004 2.8318 2.4554 1.7483 1.2277 1.2277 1.0573 1.0573 0.8597
0.8801 0.8801 0.9681 0.9681 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77775.54759671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76141896
PAW double counting = 82478.02916230 -82081.46805413
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.55936791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90955859 eV
energy without entropy = -846.92115444 energy(sigma->0) = -846.91342387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1990105E-04 (-0.2023152E-06)
number of electron 559.9999641 magnetization
augmentation part 41.6768946 magnetization
Broyden mixing:
rms(total) = 0.27299E-03 rms(broyden)= 0.27290E-03
rms(prec ) = 0.30571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9021
7.7984 4.6472 2.9318 2.4966 2.2189 0.9914 0.9914 1.2331 1.2331 1.0318
1.0318 1.0354 1.0354 0.8574 0.8574 0.9721 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77775.59507053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76190400
PAW double counting = 82480.21609307 -82083.65435974
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.51302420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90957849 eV
energy without entropy = -846.92117434 energy(sigma->0) = -846.91344377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7840936E-05 (-0.1770530E-06)
number of electron 559.9999641 magnetization
augmentation part 41.6768946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.14611206
-Hartree energ DENC = -77775.65023366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76257878
PAW double counting = 82480.72069220 -82084.15874291
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.45875964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90958633 eV
energy without entropy = -846.92118218 energy(sigma->0) = -846.91345162
--------------------------------------------------------------------------------------------------------
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 -90.3168 2 -90.3054 3 -90.2590 4 -89.9500 5 -90.0808
6 -90.2219 7 -90.4358 8 -90.1955 9 -90.2481 10 -90.3172
11 -89.9214 12 -90.4576 13 -90.2091 14 -90.3744 15 -90.4662
16 -90.2868 17 -91.2127 18 -89.9645 19 -90.4088 20 -90.1936
21 -90.4905 22 -90.2538 23 -90.1791 24 -90.6767 25 -89.9426
26 -90.5964 27 -90.1871 28 -91.2249 29 -90.8204 30 -90.6515
31 -90.6110 32 -75.4342 33 -76.3247 34 -76.1548 35 -76.0285
36 -76.4488 37 -76.1332 38 -76.1472 39 -75.9634 40 -76.0596
41 -76.2511 42 -76.0684 43 -75.7283 44 -76.2034 45 -76.3273
46 -76.2037 47 -76.7642 48 -75.4634 49 -75.9900 50 -76.1068
51 -76.1798 52 -76.4144 53 -76.2313 54 -76.1628 55 -76.2342
56 -76.0469 57 -76.3541 58 -76.0476 59 -76.3828 60 -76.1298
61 -76.0820 62 -76.5468 63 -75.4642 64 -76.5231 65 -76.1367
66 -76.9513 67 -76.5019 68 -76.4430 69 -76.1215 70 -76.6281
71 -76.0704 72 -76.3930 73 -76.0551 74 -76.5675 75 -76.2817
76 -76.7925 77 -76.2976 78 -76.3860 79 -75.4901 80 -76.1246
81 -76.0920 82 -76.5502 83 -76.4831 84 -76.2585 85 -76.1641
86 -76.9655 87 -76.0457 88 -76.5618 89 -76.0369 90 -76.5149
91 -76.1889 92 -76.3690 93 -76.1977 94 -76.3380 95 -76.5906
96 -76.5688 97 -76.3340 98 -76.4053 99 -76.0597 100 -76.4515
101 -74.7251 102 -38.9220 103 -40.6569 104 -38.9575 105 -40.6071
106 -38.9370 107 -40.7060 108 -38.9652 109 -40.6836 110 -40.5095
111 -40.3340 112 -40.5941 113 -40.2989 114 -40.1615 115 -40.5878
116 -38.3863 117 -39.2681
E-fermi : -1.2418 XC(G=0): -6.1479 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1400 2.00000
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263 -3.0368 2.00000
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268 -2.9482 2.00000
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276 -2.5569 2.00000
277 -2.4998 2.00000
278 -2.4800 2.00000
279 -2.4218 2.00000
280 -1.4102 2.00007
281 2.5171 -0.00000
282 3.1362 -0.00000
283 3.6110 -0.00000
284 3.9557 -0.00000
285 4.3405 0.00000
286 4.4715 0.00000
287 4.5032 0.00000
288 4.5532 0.00000
289 4.5935 0.00000
290 4.8183 0.00000
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292 5.0479 0.00000
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294 5.1901 0.00000
295 5.2344 0.00000
296 5.2885 0.00000
297 5.3366 0.00000
298 5.3823 0.00000
299 5.4443 0.00000
300 5.4776 0.00000
301 5.5939 0.00000
302 5.6208 0.00000
303 5.7103 0.00000
304 5.7200 0.00000
305 5.8533 0.00000
306 5.9001 0.00000
307 5.9461 0.00000
308 6.0032 0.00000
309 6.0719 0.00000
310 6.0983 0.00000
311 6.1927 0.00000
312 6.2225 0.00000
313 6.2384 0.00000
314 6.2435 0.00000
315 6.3269 0.00000
316 6.3541 0.00000
317 6.3594 0.00000
318 6.4153 0.00000
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321 6.5223 0.00000
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323 6.5805 0.00000
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325 6.6305 0.00000
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333 6.8579 0.00000
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335 6.9009 0.00000
336 6.9195 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.075 -0.082 -0.008 -0.033
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0.017 -0.011 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ 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 57477.29172 57440.33659-69062.67085 -79.37959 423.98308 -168.99726
Hartree 67418.55007 67135.64189-56778.42253 0.09590 456.61303 -108.44145
E(xc) -2610.89686 -2609.43538 -2610.97349 0.57256 -0.12739 -0.43537
Local ************************117940.37142 84.64620 -899.06855 243.96132
n-local -800.21445 -795.18050 -781.83214 -10.67541 -4.84362 0.72694
augment 335.39061 332.20000 329.61757 0.94772 1.65215 2.00167
Kinetic 10530.35941 10479.55337 10439.79221 12.79830 24.79573 28.59453
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4876203 -24.2032109 -40.5206228 9.0056859 3.0044312 -2.5896316
in kB -14.0357955 -17.4321602 -29.1846397 6.4862700 2.1639164 -1.8651605
external PRESSURE = -20.2175318 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
-----------------------------------------------------------------------------------------------
0.474E+01 0.110E+02 0.733E+02 -.428E+01 -.102E+02 -.732E+02 -.443E+00 -.740E+00 -.422E-01 -.248E-04 -.108E-03 -.244E-03
0.232E+01 0.780E+01 0.231E+03 -.249E+01 -.760E+01 -.231E+03 0.832E-01 -.257E+00 -.305E+00 -.253E-04 -.622E-04 0.159E-03
0.447E+02 0.563E+02 -.457E+03 -.446E+02 -.573E+02 0.457E+03 -.102E+00 0.108E+01 0.145E+00 0.435E-04 -.268E-03 0.421E-03
0.243E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.454E-04 0.343E-04 0.960E-04
0.179E+02 -.285E+00 -.771E+02 -.151E+02 0.162E+01 0.777E+02 -.289E+01 -.809E+00 -.118E+01 -.897E-04 -.520E-04 -.421E-03
0.815E+01 0.276E+00 0.375E+03 -.797E+01 -.958E-01 -.375E+03 -.184E+00 -.166E+00 0.295E+00 -.524E-04 -.500E-04 0.340E-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 -.133E-04 -.766E-04 -.345E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.832E-05 -.446E-04 -.537E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.360E-04 -.425E-04 -.804E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.117E-04 0.761E-04 -.140E-03
-.339E+02 0.381E+02 -.268E+02 0.397E+02 -.411E+02 0.223E+02 -.578E+01 0.294E+01 0.444E+01 -.358E-05 -.491E-04 0.207E-04
0.455E+02 0.545E+02 -.963E+02 -.513E+02 -.591E+02 0.929E+02 0.578E+01 0.463E+01 0.335E+01 -.992E-05 -.103E-03 0.695E-04
0.471E+02 -.761E+02 -.146E+03 -.521E+02 0.828E+02 0.145E+03 0.497E+01 -.664E+01 0.483E+00 -.666E-04 -.539E-04 0.145E-03
-.255E+02 0.752E+02 -.163E+03 0.280E+02 -.830E+02 0.164E+03 -.252E+01 0.778E+01 -.525E+00 0.387E-04 -.407E-04 0.264E-03
0.341E+02 -.338E+01 -.199E+03 -.384E+02 0.824E+00 0.206E+03 0.445E+01 0.251E+01 -.656E+01 -.816E-05 0.564E-04 0.341E-03
-.894E+02 0.135E+01 -.159E+03 0.966E+02 -.131E+01 0.160E+03 -.784E+01 0.661E-01 -.149E+01 -.610E-04 0.709E-04 0.132E-03
-.505E+02 0.231E+02 -.128E+03 0.560E+02 -.262E+02 0.129E+03 -.639E+01 0.372E+01 -.560E+00 -.160E-03 0.884E-04 0.129E-03
0.293E+02 -.266E+02 -.537E+02 -.310E+02 0.270E+02 0.421E+02 0.114E+01 -.166E+00 0.940E+01 -.622E-04 0.714E-04 0.299E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.292E+02 0.985E+02 0.686E-12 0.888E-13 0.575E-11 0.141E+03 0.293E+02 -.985E+02 -.853E-03 0.117E-02 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.016748 0.077246 0.059658
3.64319 1.18663 7.19093 -0.078222 -0.051993 -0.085057
2.94595 0.85335 14.25622 -0.020232 0.016140 0.051469
0.98016 3.85214 3.50165 -0.002962 -0.024537 -0.038628
0.91191 3.70066 10.83196 -0.048133 0.521788 -0.585277
3.42637 3.59238 5.35134 -0.006399 0.013422 -0.092312
3.36435 3.36624 12.56550 0.006750 -0.048774 -0.104864
1.25716 6.12920 8.94385 -0.106305 -0.237705 0.218553
3.70061 6.06168 7.17946 -0.039727 -0.001402 0.030525
3.25123 5.73755 14.50258 0.019263 0.071587 0.196162
1.10768 8.70983 3.42919 -0.002557 -0.006246 -0.049682
0.86185 8.51466 10.85531 0.388141 -0.169358 -0.028406
3.50580 8.47334 5.34819 -0.024700 -0.026213 -0.096121
3.37374 8.16721 12.63459 0.065150 -0.070738 0.016372
6.08976 1.66641 9.05526 0.026967 -0.052159 -0.232844
8.47391 0.94253 7.21552 0.074536 -0.035974 -0.120596
7.93403 1.18084 14.44853 0.002849 0.025373 0.001895
5.81565 3.57445 3.47499 0.049676 -0.007834 -0.024410
5.84833 4.11701 10.79491 -0.278995 0.856501 -0.205968
8.25403 3.36542 5.37144 0.011163 0.062353 -0.099632
8.17426 3.43584 12.55272 0.006619 0.020274 0.035880
6.16166 6.59339 9.01815 -0.056787 -0.085352 0.096542
8.53625 5.87040 7.14229 0.059360 0.019908 0.010167
7.97040 6.38957 15.23037 0.190054 0.027907 0.019558
5.88685 8.45173 3.45303 0.041200 0.001656 -0.012187
5.75108 8.99104 10.84739 0.348551 -0.643503 0.559511
8.35242 8.26439 5.29994 0.008750 0.013512 -0.122442
8.20363 8.33725 12.75442 0.030551 -0.032714 0.035517
9.40858 3.76261 15.25155 -0.080275 0.050848 0.046805
5.29036 2.09878 15.18970 0.034817 -0.105326 -0.050002
5.56455 4.98405 16.29672 -0.084370 -0.045005 0.017558
0.69799 0.14651 2.41642 -0.012613 -0.017339 0.023978
0.79461 0.27824 10.26788 -0.116254 -0.008480 -0.043203
2.93808 2.34424 6.28344 0.006312 0.005409 0.039513
2.91850 1.81389 12.92908 -0.021935 -0.042925 0.013719
1.50512 2.61629 2.51596 0.002298 0.039095 0.014310
1.52236 2.69321 9.71735 -0.028849 -0.162487 -0.065852
4.07524 4.76882 6.27120 0.021077 -0.067182 -0.002802
3.50106 4.24446 13.93737 0.095646 -0.028747 0.070211
4.53334 3.00847 4.30796 0.030620 -0.021265 0.015489
4.37021 3.65170 11.25589 -0.525598 -0.670713 1.243418
2.17067 4.24195 4.54961 -0.036488 0.020407 0.023685
1.93736 3.96599 12.02576 0.021430 0.001790 -0.009042
2.60550 0.68284 8.34240 0.022860 -0.005556 -0.011162
1.47545 0.67676 14.93908 0.019454 -0.002310 -0.060065
0.13701 1.40821 7.86991 -0.034662 0.026445 -0.020372
8.73899 2.23801 15.42770 -0.025163 0.011335 -0.004629
0.49536 5.06854 2.56549 -0.006006 -0.018324 0.027024
0.69133 5.13438 10.09884 -0.287384 0.172935 -0.477439
3.00486 7.23003 6.27931 -0.013482 0.047552 -0.002517
3.70888 6.70360 13.25103 0.189184 -0.011080 0.148627
1.61609 7.42942 2.49391 0.004065 0.005397 0.025948
1.40408 7.58213 9.65039 -0.033844 0.138888 0.053782
4.11017 9.66701 6.28089 0.020203 -0.022851 0.028533
3.67216 9.20458 13.84958 0.010291 0.033708 0.008994
4.64460 7.88531 4.34328 0.010612 0.003474 0.037626
4.28641 8.47814 11.32577 0.102534 -0.074265 0.026914
2.27596 9.10900 4.49739 -0.011383 0.024245 0.039157
1.82557 8.40549 12.17171 0.004145 -0.073625 -0.043157
2.70045 5.62431 8.39224 0.062608 0.021188 -0.064219
0.28041 6.25708 7.65577 -0.010788 0.065293 -0.073773
8.96371 5.22214 15.92572 0.014229 -0.095880 -0.044444
5.43753 9.62382 2.44379 0.010741 -0.012663 0.017390
5.60880 0.78033 10.33861 0.070116 -0.057442 0.252281
7.96584 1.89758 6.00423 -0.026113 0.022084 0.044812
7.65264 1.95484 13.02744 0.020139 -0.007249 0.020230
6.33914 2.30596 2.53196 -0.011864 0.025415 0.010652
6.42018 3.16217 9.60558 0.085307 -0.050525 0.202998
8.56655 4.33340 6.63840 -0.011166 -0.085103 -0.027409
9.00350 4.16597 13.72411 0.028339 0.011680 -0.022317
9.50238 3.20729 4.35038 0.048192 -0.032989 0.007180
9.22310 3.17975 11.40751 1.089929 -0.331611 -1.739011
6.98005 3.94776 4.55312 -0.040602 0.012004 0.019425
6.88165 4.24143 12.05028 0.015406 0.000954 -0.012355
7.39455 0.94838 8.42524 -0.094658 0.025664 0.087577
6.50542 0.95512 15.23996 0.021649 0.002997 -0.028109
4.95317 1.81032 7.91203 0.080085 0.017242 0.095797
3.83298 1.46693 15.50351 -0.084749 -0.048669 -0.065407
5.40081 4.76328 2.47208 -0.007353 -0.003887 -0.003901
5.72889 5.64051 10.25825 -0.191223 0.060450 -0.330347
8.05086 6.77733 5.88571 -0.033123 0.038160 0.011407
8.19140 6.99502 13.70700 0.110896 0.078404 -0.122867
6.37924 7.16884 2.51406 0.010807 0.019170 0.018491
6.31915 8.09314 9.62248 -0.008544 0.127496 -0.041595
8.66875 9.20291 6.59193 0.011318 -0.021358 0.025994
8.64472 9.52931 13.90582 0.004450 0.043501 0.008768
9.59971 8.13111 4.27945 0.059497 -0.028298 0.025148
9.12757 8.07245 11.38136 -0.708644 0.422612 1.640158
7.08244 8.86113 4.48485 -0.049416 0.037652 0.005564
6.75696 8.82719 12.16151 0.006206 -0.003197 -0.015921
7.56425 6.05952 8.42406 -0.024214 -0.005901 0.002598
6.52915 5.64566 15.16623 0.083141 -0.078548 -0.190955
5.06937 6.63853 7.82524 0.013252 0.021699 -0.039371
4.12789 5.71114 15.93994 -0.247520 0.043922 -0.192447
5.53057 3.35563 16.16892 0.142790 -0.104038 -0.060378
5.26265 2.57157 13.60904 -0.042504 -0.025611 -0.123396
8.06691 7.57272 16.35807 -0.022381 -0.049624 -0.013138
1.18179 3.57112 15.78649 0.050652 0.032237 -0.001094
1.72826 6.26332 14.77567 0.206219 0.047248 0.171285
6.12019 5.20619 17.83859 -0.109230 0.374764 -0.226404
3.66484 6.66204 18.62008 1.404669 -0.678508 2.092565
1.00570 1.09031 2.51267 0.003123 -0.016316 -0.014501
1.94674 2.90037 1.69924 0.007419 -0.015714 -0.006469
0.93543 5.96285 2.56643 0.010267 0.011529 -0.012864
2.04724 7.67811 1.65985 0.000193 -0.016667 0.000720
5.77267 0.81621 2.53088 0.002816 -0.015337 -0.029030
6.71537 2.57148 1.67677 -0.000022 -0.012343 0.001450
5.77530 5.68547 2.53725 0.013309 0.018575 -0.012545
6.76885 7.42156 1.66092 0.003562 -0.019742 0.002475
5.99590 2.19342 13.07627 0.040875 -0.035351 -0.061084
0.79403 0.12085 14.51233 -0.016983 -0.000140 0.009781
7.47616 8.33901 16.27076 0.001092 0.012025 0.008136
1.46154 2.63538 15.83478 0.027998 -0.060922 0.008703
1.22753 5.95300 15.54939 0.095950 -0.045417 0.148235
7.09169 5.19317 17.98942 -0.576219 0.100143 -0.137782
4.52925 6.15442 18.66920 -0.875017 0.617026 0.410052
3.56633 6.67148 17.68906 -0.623460 0.210706 -2.185167
-----------------------------------------------------------------------------------
total drift: 0.086789 0.085215 0.043695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9095863331 eV
energy without entropy= -846.9211821799 energy(sigma->0) = -846.91345162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.114
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 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.953 0.479 2.051
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.472 2.041
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.957 0.475 2.056
30 0.629 0.981 0.498 2.108
31 0.622 0.963 0.486 2.070
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.969 0.010 4.219
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 1.234 2.986 0.005 4.226
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 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
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 4.240
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 3.022 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 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.970 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 1.229 2.975 0.005 4.209
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.990 0.007 4.237
93 1.231 3.007 0.005 4.242
94 1.236 2.960 0.006 4.201
95 1.233 2.997 0.005 4.235
96 1.244 2.987 0.010 4.242
97 1.244 2.955 0.011 4.209
98 1.245 2.960 0.011 4.216
99 1.243 2.962 0.010 4.215
100 1.237 2.956 0.010 4.203
101 1.253 2.939 0.016 4.208
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.151 0.006 0.000 0.157
115 0.147 0.005 0.000 0.153
116 0.148 0.005 0.000 0.153
117 0.169 0.007 0.001 0.177
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1075.139
User time (sec): 885.294
System time (sec): 189.845
Elapsed time (sec): 1076.415
Maximum memory used (kb): 942656.
Average memory used (kb): N/A
Minor page faults: 311544
Major page faults: 0
Voluntary context switches: 22959