./iterations/neb0_image02_iter20_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 02:05:29
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 0.346 0.536- 39 1.64 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 0.332 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.68
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 47 1.65 76 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 1.63 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.215 0.649- 95 1.61 78 1.62 96 1.66 76 1.67
31 0.571 0.512 0.697- 92 1.63 95 1.64 100 1.65 94 1.67
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.359 0.436 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 1.68
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 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.379 0.688 0.565- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 12 1.63 14 1.63
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 0.536 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 0.200 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 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 0.840 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.647- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.587 0.680- 31 1.67 10 1.68
95 0.568 0.345 0.690- 30 1.61 31 1.64
96 0.540 0.264 0.581- 110 0.98 30 1.66
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.176 0.642 0.630- 114 0.97 10 1.63
100 0.631 0.532 0.762- 115 0.97 31 1.65
101 0.377 0.683 0.796- 116 0.95 117 1.01
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.729 0.533 0.769- 100 0.97
116 0.461 0.633 0.796- 101 0.95
117 0.364 0.686 0.754- 101 1.01
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
0.302335060 0.087712290 0.608595680
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345184850 0.345569270 0.536328180
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.332069880 0.589559110 0.618673560
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346067980 0.838334840 0.539227590
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814527170 0.121181040 0.616691560
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838670530 0.352522830 0.535782060
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817774190 0.655538850 0.650280520
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841695480 0.855483440 0.544416200
0.965227910 0.386012910 0.651026060
0.543092240 0.215471170 0.648515810
0.570876350 0.512155700 0.696557070
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299467450 0.186062730 0.551934090
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358892430 0.436087570 0.594827340
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198687600 0.407082600 0.513310260
0.267386660 0.070075480 0.356091680
0.151696710 0.069304640 0.637729520
0.014060210 0.144516440 0.335923740
0.897061480 0.229518310 0.658495970
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379372440 0.687752170 0.565089980
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376907010 0.944692660 0.591195680
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187046180 0.862942580 0.519558220
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920131880 0.535638440 0.679799050
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785219560 0.200481110 0.556096120
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923968140 0.427341100 0.585755280
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706064890 0.435232330 0.514366590
0.758857240 0.097326340 0.359627710
0.667953850 0.097760670 0.650571760
0.508313220 0.185781620 0.337721450
0.393048400 0.150787350 0.661815440
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839997240 0.717768320 0.585001550
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886934390 0.977901420 0.593622040
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693244150 0.905862860 0.519092140
0.776272950 0.621851440 0.359577360
0.668832080 0.579600790 0.647410820
0.520238550 0.681272050 0.334016810
0.422209420 0.587032620 0.679743330
0.567715760 0.344716230 0.690434020
0.539931950 0.264323660 0.580863560
0.828148470 0.777528570 0.698395790
0.121158480 0.366701670 0.673918050
0.175537400 0.642375390 0.629947860
0.630699510 0.532091680 0.761835080
0.377242070 0.683155570 0.796493600
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
0.615303440 0.225040240 0.558219130
0.081787450 0.012418090 0.619483820
0.766882660 0.855902930 0.694444290
0.149926870 0.270548790 0.675943530
0.125898290 0.610958510 0.663553100
0.729204130 0.532605020 0.768855360
0.461265750 0.633356640 0.796499240
0.364375240 0.685638030 0.753736590
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
0.30233506 0.08771229 0.60859568
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34518485 0.34556927 0.53632818
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33206988 0.58955911 0.61867356
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34606798 0.83833484 0.53922759
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81452717 0.12118104 0.61669156
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83867053 0.35252283 0.53578206
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81777419 0.65553885 0.65028052
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84169548 0.85548344 0.54441620
0.96522791 0.38601291 0.65102606
0.54309224 0.21547117 0.64851581
0.57087635 0.51215570 0.69655707
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29946745 0.18606273 0.55193409
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35889243 0.43608757 0.59482734
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19868760 0.40708260 0.51331026
0.26738666 0.07007548 0.35609168
0.15169671 0.06930464 0.63772952
0.01406021 0.14451644 0.33592374
0.89706148 0.22951831 0.65849597
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37937244 0.68775217 0.56508998
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37690701 0.94469266 0.59119568
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18704618 0.86294258 0.51955822
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92013188 0.53563844 0.67979905
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78521956 0.20048111 0.55609612
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92396814 0.42734110 0.58575528
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70606489 0.43523233 0.51436659
0.75885724 0.09732634 0.35962771
0.66795385 0.09776067 0.65057176
0.50831322 0.18578162 0.33772145
0.39304840 0.15078735 0.66181544
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83999724 0.71776832 0.58500155
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88693439 0.97790142 0.59362204
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69324415 0.90586286 0.51909214
0.77627295 0.62185144 0.35957736
0.66883208 0.57960079 0.64741082
0.52023855 0.68127205 0.33401681
0.42220942 0.58703262 0.67974333
0.56771576 0.34471623 0.69043402
0.53993195 0.26432366 0.58086356
0.82814847 0.77752857 0.69839579
0.12115848 0.36670167 0.67391805
0.17553740 0.64237539 0.62994786
0.63069951 0.53209168 0.76183508
0.37724207 0.68315557 0.79649360
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
0.61530344 0.22504024 0.55821913
0.08178745 0.01241809 0.61948382
0.76688266 0.85590293 0.69444429
0.14992687 0.27054879 0.67594353
0.12589829 0.61095851 0.66355310
0.72920413 0.53260502 0.76885536
0.46126575 0.63335664 0.79649924
0.36437524 0.68563803 0.75373659
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94604957 0.85469662 14.25798484
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36359164 3.36733755 12.56492498
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.23579517 5.74485263 14.49408619
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37219714 8.16900295 12.63285143
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93701339 1.18082683 14.44765253
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17227402 3.43509526 12.55213065
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96865340 6.38778033 15.23456393
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20175010 8.33610439 12.75440852
9.40548963 3.76143332 15.25203021
5.29206458 2.09962003 15.19322087
5.56280183 4.99060903 16.31871614
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91810666 1.81305478 12.93053524
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49716268 4.24937683 13.93542458
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93607555 3.96674312 12.02566851
2.60550118 0.68283790 8.34240193
1.47818129 0.67532659 14.94052312
0.13700719 1.40821444 7.86991389
8.74125412 2.23649986 15.42703287
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69672645 6.70167723 13.23874722
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67270252 9.20538758 13.85034321
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82263783 8.40878864 12.17204372
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96605948 5.21943236 15.92611461
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65143066 1.95355209 13.02804195
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00344123 4.16414843 13.72288726
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88012223 4.24104310 12.05041587
7.39454778 0.94837900 8.42524291
6.50875606 0.95261125 15.24138701
4.95316668 1.81031556 7.91203006
3.82998939 1.46932019 15.50480035
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18520191 6.99416420 13.70522911
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64257252 9.52898436 13.90718719
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75519284 8.82701758 12.16112455
7.56425203 6.05951942 8.42406333
6.51731381 5.64781557 15.16733352
5.06937091 6.63853286 7.82523894
4.11414370 5.72023370 15.92480922
5.53200403 3.35902525 16.17526728
5.26126970 2.57565433 13.60828561
8.06974370 7.57648720 16.36179308
1.18060700 3.57325842 15.78833642
1.71049260 6.25951136 14.75821688
6.14573785 5.18487160 17.84802847
3.67596745 6.65688648 18.65999718
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
5.99571362 2.19286411 13.07777915
0.79696308 0.12100584 14.51306870
7.47275004 8.34019204 16.26921860
1.46093540 2.63631399 15.83578872
1.22679323 5.95337523 15.54550969
7.10559839 5.18987375 18.01249734
4.49472107 6.17162977 18.66012931
3.55058894 6.68107637 17.65829963
--------------------------------------------------------------------------------------------------------
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) : 0.4230067E+04 (-0.2386239E+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 = 45816.48251034
-Hartree energ DENC = -75924.91462084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70990654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01624357
eigenvalues EBANDS = -1934.25416347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.06730541 eV
energy without entropy = 4230.08354898 energy(sigma->0) = 4230.07271993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4662038E+04 (-0.4562049E+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 = 45816.48251034
-Hartree energ DENC = -75924.91462084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70990654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01217406
eigenvalues EBANDS = -6596.32103935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.97115284 eV
energy without entropy = -431.98332690 energy(sigma->0) = -431.97521086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5111908E+03 (-0.5090107E+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 = 45816.48251034
-Hartree energ DENC = -75924.91462084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70990654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01205308
eigenvalues EBANDS = -7107.51168084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.16191531 eV
energy without entropy = -943.17396839 energy(sigma->0) = -943.16593300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215887E+02 (-0.1211383E+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 = 45816.48251034
-Hartree energ DENC = -75924.91462084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70990654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197600
eigenvalues EBANDS = -7119.67047172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32078328 eV
energy without entropy = -955.33275928 energy(sigma->0) = -955.32477528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3994328E+00 (-0.3988886E+00)
number of electron 559.9999580 magnetization
augmentation part 51.8801711 magnetization
Broyden mixing:
rms(total) = 0.81183E+01 rms(broyden)= 0.81127E+01
rms(prec ) = 0.84302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -75924.91462084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70990654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196143
eigenvalues EBANDS = -7120.06988992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72021604 eV
energy without entropy = -955.73217747 energy(sigma->0) = -955.72420319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080484E+03 (-0.4711351E+02)
number of electron 559.9999656 magnetization
augmentation part 42.2314200 magnetization
Broyden mixing:
rms(total) = 0.37611E+01 rms(broyden)= 0.37587E+01
rms(prec ) = 0.37937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77229.34354493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.66117540
PAW double counting = 45875.74153106 -45479.08162088
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5767.86059349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.67177568 eV
energy without entropy = -847.68337151 energy(sigma->0) = -847.67564096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4612727E+00 (-0.1433734E+01)
number of electron 559.9999659 magnetization
augmentation part 41.5555567 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.2778 1.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77436.19269006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.74739249
PAW double counting = 65470.59291087 -65073.58038001
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5571.98901347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21050301 eV
energy without entropy = -847.22209885 energy(sigma->0) = -847.21436829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3317524E+00 (-0.9570941E-01)
number of electron 559.9999658 magnetization
augmentation part 41.7683780 magnetization
Broyden mixing:
rms(total) = 0.59404E+00 rms(broyden)= 0.59403E+00
rms(prec ) = 0.61124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
1.0864 1.0864 2.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77532.90205899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.71637317
PAW double counting = 75473.81271525 -75076.85029828
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.86675897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87875064 eV
energy without entropy = -846.89034648 energy(sigma->0) = -846.88261592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4168661E-01 (-0.4125464E-01)
number of electron 559.9999658 magnetization
augmentation part 41.6939217 magnetization
Broyden mixing:
rms(total) = 0.85793E-01 rms(broyden)= 0.85749E-01
rms(prec ) = 0.96028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
2.5194 1.0373 1.0373 1.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77656.93191336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63429717
PAW double counting = 83317.83038849 -82921.44160521
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.13950830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83706403 eV
energy without entropy = -846.84865988 energy(sigma->0) = -846.84092931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7113889E-02 (-0.7220802E-02)
number of electron 559.9999658 magnetization
augmentation part 41.6508439 magnetization
Broyden mixing:
rms(total) = 0.59445E-01 rms(broyden)= 0.59416E-01
rms(prec ) = 0.67404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
2.5523 1.6714 1.0282 1.0282 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77679.56010836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16878387
PAW double counting = 82862.34011847 -82465.91556019
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.08868888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84417792 eV
energy without entropy = -846.85577376 energy(sigma->0) = -846.84804320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3117041E-04 (-0.6554052E-03)
number of electron 559.9999658 magnetization
augmentation part 41.6639700 magnetization
Broyden mixing:
rms(total) = 0.33733E-01 rms(broyden)= 0.33729E-01
rms(prec ) = 0.42279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.5092 2.2231 1.0282 1.0282 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77690.16747065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27569874
PAW double counting = 82652.62782909 -82256.12295276
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.66859069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84420909 eV
energy without entropy = -846.85580494 energy(sigma->0) = -846.84807437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1354083E-02 (-0.6738691E-03)
number of electron 559.9999659 magnetization
augmentation part 41.6647638 magnetization
Broyden mixing:
rms(total) = 0.11676E-01 rms(broyden)= 0.11664E-01
rms(prec ) = 0.20636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.9498 2.5212 1.1447 1.1447 0.8940 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77706.59982102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41253294
PAW double counting = 82342.51593259 -81945.94635269
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.43913217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84556317 eV
energy without entropy = -846.85715902 energy(sigma->0) = -846.84942846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3297839E-02 (-0.4267197E-03)
number of electron 559.9999659 magnetization
augmentation part 41.6697609 magnetization
Broyden mixing:
rms(total) = 0.13253E-01 rms(broyden)= 0.13247E-01
rms(prec ) = 0.17326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
3.1175 2.5432 1.1609 1.1609 1.1422 1.1422 0.8877 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77719.21694329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48546350
PAW double counting = 82237.71175422 -81841.09291585
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.94749678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84886101 eV
energy without entropy = -846.86045686 energy(sigma->0) = -846.85272630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3910064E-02 (-0.2887979E-03)
number of electron 559.9999659 magnetization
augmentation part 41.6694816 magnetization
Broyden mixing:
rms(total) = 0.92589E-02 rms(broyden)= 0.92504E-02
rms(prec ) = 0.12091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
3.4812 2.4678 2.1454 1.1536 1.1536 0.8852 1.0355 1.0240 1.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77726.39558073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51051305
PAW double counting = 82286.83346121 -81890.21336841
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.79907337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85277108 eV
energy without entropy = -846.86436692 energy(sigma->0) = -846.85663636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4698686E-02 (-0.1227971E-03)
number of electron 559.9999659 magnetization
augmentation part 41.6671030 magnetization
Broyden mixing:
rms(total) = 0.37318E-02 rms(broyden)= 0.37256E-02
rms(prec ) = 0.54780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
4.7305 2.7641 2.4855 1.0839 1.0839 1.0808 1.0808 0.9254 0.9254 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77734.86280017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54758634
PAW double counting = 82381.09816439 -81984.48633538
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.36536213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85746976 eV
energy without entropy = -846.86906561 energy(sigma->0) = -846.86133505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2140569E-02 (-0.3905991E-04)
number of electron 559.9999659 magnetization
augmentation part 41.6661471 magnetization
Broyden mixing:
rms(total) = 0.36686E-02 rms(broyden)= 0.36674E-02
rms(prec ) = 0.43425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
5.3005 2.8336 2.4704 1.0328 1.0328 1.0335 1.0335 1.2009 1.1295 0.9394
0.8583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77738.86643299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55053807
PAW double counting = 82398.74356723 -82002.13507086
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.36348896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85961033 eV
energy without entropy = -846.87120618 energy(sigma->0) = -846.86347561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1046861E-02 (-0.2260054E-04)
number of electron 559.9999659 magnetization
augmentation part 41.6664049 magnetization
Broyden mixing:
rms(total) = 0.25777E-02 rms(broyden)= 0.25758E-02
rms(prec ) = 0.30345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
5.6248 2.8368 2.4550 1.3097 1.3097 1.3058 1.0575 1.0575 0.8659 0.8659
0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77740.05268558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54538705
PAW double counting = 82384.37316974 -81987.76540042
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.17240517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86065719 eV
energy without entropy = -846.87225304 energy(sigma->0) = -846.86452247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6848493E-03 (-0.2842093E-05)
number of electron 559.9999659 magnetization
augmentation part 41.6665952 magnetization
Broyden mixing:
rms(total) = 0.13802E-02 rms(broyden)= 0.13799E-02
rms(prec ) = 0.17465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8668
6.8389 3.2128 2.5386 2.4913 0.9680 0.9680 1.1832 1.1832 1.0548 1.0548
0.8676 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77740.72375163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54302788
PAW double counting = 82374.26333755 -81977.65646862
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.49876440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86134204 eV
energy without entropy = -846.87293789 energy(sigma->0) = -846.86520732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5625768E-03 (-0.4330952E-05)
number of electron 559.9999659 magnetization
augmentation part 41.6669209 magnetization
Broyden mixing:
rms(total) = 0.70764E-03 rms(broyden)= 0.70677E-03
rms(prec ) = 0.85112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8501
7.0900 3.3886 2.5876 2.4939 1.2218 1.2218 0.9839 0.9839 1.0233 1.0233
0.8621 0.8621 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77741.45688701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54065843
PAW double counting = 82366.96690650 -81970.36087758
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.76298214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86190462 eV
energy without entropy = -846.87350046 energy(sigma->0) = -846.86576990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.8850663E-04 (-0.3041671E-05)
number of electron 559.9999659 magnetization
augmentation part 41.6666544 magnetization
Broyden mixing:
rms(total) = 0.67956E-03 rms(broyden)= 0.67848E-03
rms(prec ) = 0.75793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8092
7.3109 3.4948 2.8025 2.4796 1.2685 1.2685 0.9800 0.9800 1.1552 1.0533
1.0034 0.9148 0.9148 0.8219 0.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77741.57970163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54301204
PAW double counting = 82368.56441840 -81971.95820797
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.64279114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86199313 eV
energy without entropy = -846.87358897 energy(sigma->0) = -846.86585841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3900762E-04 (-0.3221316E-06)
number of electron 559.9999659 magnetization
augmentation part 41.6667835 magnetization
Broyden mixing:
rms(total) = 0.58091E-03 rms(broyden)= 0.58087E-03
rms(prec ) = 0.63109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
7.4443 3.7324 2.8227 2.4521 1.6499 1.2410 1.2410 1.0596 1.0596 0.8560
0.8757 0.8757 0.9452 0.9452 0.9815 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77741.62617710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54294279
PAW double counting = 82367.94962270 -81971.34231133
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.59738637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86203213 eV
energy without entropy = -846.87362798 energy(sigma->0) = -846.86589742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2308662E-04 (-0.2314962E-06)
number of electron 559.9999659 magnetization
augmentation part 41.6668428 magnetization
Broyden mixing:
rms(total) = 0.26078E-03 rms(broyden)= 0.26065E-03
rms(prec ) = 0.29572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8911
7.7551 4.6040 2.9181 2.4972 2.1860 0.9783 0.9783 1.2436 1.2436 0.9759
0.9759 1.0227 1.0227 1.0258 1.0258 0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77741.67039353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54335443
PAW double counting = 82370.14041021 -81973.53245226
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.55425124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86205522 eV
energy without entropy = -846.87365106 energy(sigma->0) = -846.86592050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9139578E-05 (-0.1733269E-06)
number of electron 559.9999659 magnetization
augmentation part 41.6668428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.48251034
-Hartree energ DENC = -77741.72772340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54416054
PAW double counting = 82370.63474732 -81974.02661641
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.49790959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86206436 eV
energy without entropy = -846.87366020 energy(sigma->0) = -846.86592964
--------------------------------------------------------------------------------------------------------
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 -90.3021 2 -90.2945 3 -90.2403 4 -89.9440 5 -90.0619
6 -90.2134 7 -90.4140 8 -90.1822 9 -90.2374 10 -90.2962
11 -89.9155 12 -90.4365 13 -90.2007 14 -90.3579 15 -90.4535
16 -90.2758 17 -91.1997 18 -89.9583 19 -90.3932 20 -90.1851
21 -90.4834 22 -90.2411 23 -90.1685 24 -90.7108 25 -89.9365
26 -90.5806 27 -90.1787 28 -91.2144 29 -90.8167 30 -90.6739
31 -90.7113 32 -75.4296 33 -76.3063 34 -76.1451 35 -76.0076
36 -76.4442 37 -76.1183 38 -76.1376 39 -75.9063 40 -76.0523
41 -76.2320 42 -76.0610 43 -75.7114 44 -76.1909 45 -76.3298
46 -76.1910 47 -76.7764 48 -75.4585 49 -75.9739 50 -76.0971
51 -76.1804 52 -76.4098 53 -76.2185 54 -76.1531 55 -76.2225
56 -76.0397 57 -76.3421 58 -76.0403 59 -76.3673 60 -76.1175
61 -76.0703 62 -76.5720 63 -75.4592 64 -76.5087 65 -76.1272
66 -76.9497 67 -76.4971 68 -76.4300 69 -76.1116 70 -76.6175
71 -76.0632 72 -76.3752 73 -76.0477 74 -76.5601 75 -76.2697
76 -76.7850 77 -76.2858 78 -76.3824 79 -75.4849 80 -76.1106
81 -76.0826 82 -76.5354 83 -76.4782 84 -76.2451 85 -76.1542
86 -76.9566 87 -76.0386 88 -76.5431 89 -76.0296 90 -76.5042
91 -76.1770 92 -76.3361 93 -76.1861 94 -76.3452 95 -76.5678
96 -76.5464 97 -76.3472 98 -76.3903 99 -76.0967 100 -76.5184
101 -74.8069 102 -38.9174 103 -40.6529 104 -38.9527 105 -40.6032
106 -38.9321 107 -40.7019 108 -38.9602 109 -40.6794 110 -40.4724
111 -40.3459 112 -40.5763 113 -40.2723 114 -40.1854 115 -40.7600
116 -39.0984 117 -38.4293
E-fermi : -1.2998 XC(G=0): -6.1499 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.4683 2.00007
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282 3.1406 -0.00000
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299 5.4292 0.00000
300 5.4671 0.00000
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303 5.6964 0.00000
304 5.7172 0.00000
305 5.8535 0.00000
306 5.8928 0.00000
307 5.9293 0.00000
308 5.9988 0.00000
309 6.0573 0.00000
310 6.0995 0.00000
311 6.1956 0.00000
312 6.2290 0.00000
313 6.2351 0.00000
314 6.2460 0.00000
315 6.3287 0.00000
316 6.3562 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
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.075 -0.082 -0.008 -0.033
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0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.016 -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 57445.43537 57411.02744-69040.16895 -76.62120 414.71374 -163.42455
Hartree 67388.87500 67110.71734-56757.75233 3.78128 448.56692 -106.90265
E(xc) -2610.64700 -2609.18537 -2610.70788 0.57806 -0.12355 -0.42884
Local ************************117894.36719 76.91645 -881.47371 237.01375
n-local -800.89745 -795.43046 -780.92316 -10.46863 -4.92959 1.07035
augment 335.32925 332.16853 329.61718 0.98785 1.64914 1.95214
Kinetic 10529.72155 10478.97247 10437.54912 13.08123 24.57889 27.73065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5782774 -24.3829689 -44.4216442 8.2550376 2.9818281 -2.9891332
in kB -13.3808489 -17.5616294 -31.9943177 5.9456218 2.1476367 -2.1528982
external PRESSURE = -20.9789320 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 -.441E+00 -.737E+00 -.487E-01 -.821E-05 -.910E-04 -.292E-03
0.231E+01 0.780E+01 0.231E+03 -.247E+01 -.759E+01 -.231E+03 0.837E-01 -.257E+00 -.308E+00 -.388E-04 -.651E-04 0.140E-03
0.438E+02 0.563E+02 -.457E+03 -.437E+02 -.573E+02 0.457E+03 -.108E-01 0.100E+01 0.754E-01 0.617E-04 -.276E-03 0.361E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.735E-04 0.218E-04 0.197E-03
0.181E+02 0.129E-01 -.769E+02 -.152E+02 0.133E+01 0.776E+02 -.294E+01 -.826E+00 -.123E+01 -.741E-04 -.428E-04 -.478E-03
0.815E+01 0.282E+00 0.375E+03 -.797E+01 -.103E+00 -.375E+03 -.184E+00 -.166E+00 0.292E+00 -.711E-04 -.380E-04 0.361E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.302E-04 0.736E-04 -.213E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.623E-06 -.504E-04 -.131E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.194E-04 -.449E-04 -.544E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.240E-04 -.201E-04 0.178E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.184E-04 0.817E-04 -.129E-03
-.337E+02 0.383E+02 -.273E+02 0.394E+02 -.413E+02 0.229E+02 -.575E+01 0.296E+01 0.439E+01 -.277E-04 -.313E-04 0.215E-04
0.457E+02 0.545E+02 -.962E+02 -.516E+02 -.591E+02 0.928E+02 0.580E+01 0.463E+01 0.337E+01 -.116E-04 -.109E-03 0.523E-04
0.475E+02 -.754E+02 -.145E+03 -.524E+02 0.819E+02 0.145E+03 0.497E+01 -.656E+01 0.523E+00 -.944E-04 -.376E-04 0.136E-03
-.255E+02 0.750E+02 -.163E+03 0.281E+02 -.828E+02 0.163E+03 -.251E+01 0.775E+01 -.515E+00 0.485E-04 -.413E-04 0.262E-03
0.327E+02 -.384E+01 -.200E+03 -.369E+02 0.134E+01 0.207E+03 0.429E+01 0.247E+01 -.665E+01 0.992E-05 0.576E-04 0.332E-03
-.901E+02 -.118E+00 -.159E+03 0.980E+02 0.292E+00 0.161E+03 -.808E+01 -.670E-01 -.167E+01 -.358E-04 0.676E-04 0.129E-03
-.559E+02 0.266E+02 -.123E+03 0.649E+02 -.318E+02 0.124E+03 -.771E+01 0.454E+01 -.190E+00 -.172E-03 0.907E-04 0.138E-03
0.295E+02 -.277E+02 -.626E+02 -.308E+02 0.281E+02 0.568E+02 0.103E+01 -.237E+00 0.716E+01 -.557E-04 0.625E-04 0.298E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.326E+02 0.977E+02 0.234E-12 0.639E-13 -.107E-11 0.139E+03 0.327E+02 -.976E+02 -.870E-03 0.135E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.014154 0.074989 0.066676
3.64319 1.18663 7.19093 -0.078607 -0.051901 -0.080570
2.94605 0.85470 14.25798 0.028113 -0.005844 -0.012085
0.98016 3.85214 3.50165 -0.003081 -0.024685 -0.034032
0.91191 3.70066 10.83196 -0.069526 0.519418 -0.599168
3.42637 3.59238 5.35134 -0.006328 0.013170 -0.087935
3.36359 3.36734 12.56492 0.008411 -0.056952 -0.038715
1.25716 6.12920 8.94385 -0.107617 -0.240838 0.223722
3.70061 6.06168 7.17946 -0.039875 -0.001531 0.034797
3.23580 5.74485 14.49409 0.201737 -0.140775 0.067682
1.10768 8.70983 3.42919 -0.002687 -0.006443 -0.045033
0.86185 8.51466 10.85531 0.354312 -0.154273 -0.049936
3.50580 8.47334 5.34819 -0.024609 -0.026318 -0.091787
3.37220 8.16900 12.63285 0.016425 0.024855 -0.001248
6.08976 1.66641 9.05526 0.025861 -0.052583 -0.229530
8.47391 0.94253 7.21552 0.075940 -0.035306 -0.116074
7.93701 1.18083 14.44765 -0.072647 -0.000845 0.031231
5.81565 3.57445 3.47499 0.049393 -0.007746 -0.020141
5.84833 4.11701 10.79491 -0.308643 0.854416 -0.220811
8.25403 3.36542 5.37144 0.011038 0.061768 -0.095148
8.17227 3.43510 12.55213 0.049160 0.012777 0.018572
6.16166 6.59339 9.01815 -0.057229 -0.085431 0.100009
8.53625 5.87040 7.14229 0.060028 0.020336 0.014306
7.96865 6.38778 15.23456 0.036980 0.039182 -0.061867
5.88685 8.45173 3.45303 0.041022 0.001553 -0.007949
5.75108 8.99104 10.84739 0.330710 -0.638199 0.539948
8.35242 8.26439 5.29994 0.008597 0.013156 -0.117902
8.20175 8.33610 12.75441 0.040589 -0.007382 0.017235
9.40549 3.76143 15.25203 0.034512 0.029171 -0.004048
5.29206 2.09962 15.19322 0.002052 -0.018046 -0.089058
5.56280 4.99061 16.31872 -0.231433 -0.071827 -0.542146
0.69799 0.14651 2.41642 -0.012848 -0.016886 0.022134
0.79461 0.27824 10.26788 -0.118099 -0.001737 -0.055205
2.93808 2.34424 6.28344 0.006184 0.006466 0.037321
2.91811 1.81305 12.93054 -0.017379 0.019659 -0.019753
1.50512 2.61629 2.51596 0.002313 0.038509 0.012580
1.52236 2.69321 9.71735 -0.027757 -0.163310 -0.067653
4.07524 4.76882 6.27120 0.020898 -0.068273 -0.004890
3.49716 4.24938 13.93542 0.078223 -0.047134 0.047182
4.53334 3.00847 4.30796 0.031506 -0.021293 0.013369
4.37021 3.65170 11.25589 -0.532395 -0.671843 1.230152
2.17067 4.24195 4.54961 -0.037785 0.020446 0.021422
1.93608 3.96674 12.02567 0.037718 -0.012252 -0.006932
2.60550 0.68284 8.34240 0.024708 -0.005672 -0.013871
1.47818 0.67533 14.94052 -0.037808 0.000854 -0.017931
0.13701 1.40821 7.86991 -0.036566 0.026667 -0.023767
8.74125 2.23650 15.42703 -0.029050 0.005766 0.014106
0.49536 5.06854 2.56549 -0.006233 -0.017854 0.025261
0.69133 5.13438 10.09884 -0.288768 0.176826 -0.483962
3.00486 7.23003 6.27931 -0.013676 0.048571 -0.004604
3.69673 6.70168 13.23875 0.205499 -0.005470 0.178537
1.61609 7.42942 2.49391 0.004035 0.004908 0.024281
1.40408 7.58213 9.65039 -0.031211 0.138505 0.055906
4.11017 9.66701 6.28089 0.020097 -0.024056 0.026392
3.67270 9.20539 13.85034 0.002987 -0.010144 -0.014567
4.64460 7.88531 4.34328 0.011489 0.003494 0.035533
4.28641 8.47814 11.32577 0.102895 -0.059640 0.007558
2.27596 9.10900 4.49739 -0.012671 0.024259 0.036832
1.82264 8.40879 12.17204 0.061123 -0.066303 -0.011408
2.70045 5.62431 8.39224 0.063713 0.021483 -0.066568
0.28041 6.25708 7.65577 -0.011879 0.065664 -0.076037
8.96606 5.21943 15.92611 -0.102127 0.015562 -0.030808
5.43753 9.62382 2.44379 0.010573 -0.012214 0.015752
5.60880 0.78033 10.33861 0.070492 -0.055426 0.249007
7.96584 1.89758 6.00423 -0.026541 0.023080 0.042617
7.65143 1.95355 13.02804 0.026113 0.025611 -0.009644
6.33914 2.30596 2.53196 -0.011711 0.024839 0.009057
6.42018 3.16217 9.60558 0.086876 -0.050962 0.202140
8.56655 4.33340 6.63840 -0.011496 -0.086113 -0.029449
9.00344 4.16415 13.72289 0.016337 0.014664 0.022554
9.50238 3.20729 4.35038 0.049251 -0.032744 0.004926
9.22310 3.17975 11.40751 1.055475 -0.334065 -1.720457
6.98005 3.94776 4.55312 -0.041753 0.012042 0.017266
6.88012 4.24104 12.05042 0.036534 0.000361 0.000897
7.39455 0.94838 8.42524 -0.094208 0.025434 0.085890
6.50876 0.95261 15.24139 -0.061482 0.090171 -0.028332
4.95317 1.81032 7.91203 0.079279 0.017139 0.093861
3.82999 1.46932 15.50480 0.050112 -0.005894 -0.036695
5.40081 4.76328 2.47208 -0.007444 -0.003526 -0.005331
5.72889 5.64051 10.25825 -0.189253 0.061764 -0.332786
8.05086 6.77733 5.88571 -0.033435 0.039043 0.009313
8.18520 6.99416 13.70523 0.109487 0.013956 0.018480
6.37924 7.16884 2.51406 0.010956 0.018683 0.017009
6.31915 8.09314 9.62248 -0.009504 0.126368 -0.043484
8.66875 9.20291 6.59193 0.010950 -0.022617 0.023729
8.64257 9.52898 13.90719 0.041418 -0.013258 -0.025361
9.59971 8.13111 4.27945 0.060591 -0.028083 0.022870
9.12757 8.07245 11.38136 -0.737138 0.420312 1.654621
7.08244 8.86113 4.48485 -0.050583 0.037683 0.003405
6.75519 8.82702 12.16112 0.038493 -0.004464 0.005009
7.56425 6.05952 8.42406 -0.023515 -0.006233 0.000680
6.51731 5.64782 15.16733 0.238620 0.005610 0.001515
5.06937 6.63853 7.82524 0.012223 0.021554 -0.041313
4.11414 5.72023 15.92481 0.158088 -0.067702 0.268841
5.53200 3.35903 16.17527 0.067801 -0.111600 -0.095358
5.26127 2.57565 13.60829 0.017259 -0.096771 -0.002409
8.06974 7.57649 16.36179 -0.091207 -0.071900 -0.089165
1.18061 3.57326 15.78834 0.026763 -0.031317 -0.007960
1.71049 6.25951 14.75822 0.137630 0.072445 0.271853
6.14574 5.18487 17.84803 -0.652805 0.469157 -0.196473
3.67597 6.65689 18.66000 -1.115216 0.614853 -1.679153
1.00570 1.09031 2.51267 0.003022 -0.016467 -0.013962
1.94674 2.90037 1.69924 0.007441 -0.015688 -0.005674
0.93543 5.96285 2.56643 0.010145 0.011302 -0.012320
2.04724 7.67811 1.65985 0.000273 -0.016715 0.001478
5.77267 0.81621 2.53088 0.002669 -0.015544 -0.028539
6.71537 2.57148 1.67677 -0.000215 -0.012326 0.002212
5.77530 5.68547 2.53725 0.013123 0.018355 -0.012119
6.76885 7.42156 1.66092 0.003309 -0.019767 0.003179
5.99571 2.19286 13.07778 -0.007690 -0.010050 -0.037427
0.79696 0.12101 14.51307 -0.040046 -0.017269 -0.002375
7.47275 8.34019 16.26922 0.063397 -0.059077 0.015208
1.46094 2.63631 15.83579 0.016667 -0.001753 0.004475
1.22679 5.95338 15.54551 0.075880 -0.025462 0.104807
7.10560 5.18987 18.01250 -0.181110 0.106383 -0.145513
4.49472 6.17163 18.66013 1.286552 -0.655126 0.612950
3.55059 6.68108 17.65830 -0.251334 0.165687 1.356091
-----------------------------------------------------------------------------------
total drift: 0.099394 0.092649 0.040048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8620643598 eV
energy without entropy= -846.8736602042 energy(sigma->0) = -846.86592964
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
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 0.620 0.956 0.482 2.058
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.464 2.024
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.958 0.476 2.058
30 0.627 0.974 0.491 2.092
31 0.618 0.949 0.474 2.042
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 4.219
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 3.004 0.006 4.245
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 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 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 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
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 2.982 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.234 2.956 0.005 4.195
95 1.233 2.994 0.005 4.232
96 1.245 2.983 0.010 4.238
97 1.244 2.951 0.011 4.206
98 1.245 2.958 0.011 4.215
99 1.244 2.961 0.010 4.215
100 1.235 2.965 0.010 4.210
101 1.255 2.923 0.016 4.193
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.164 0.007 0.000 0.171
117 0.147 0.005 0.000 0.152
--------------------------------------------------
tot 108.12 239.25 16.09 363.46
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): 1032.932
User time (sec): 843.806
System time (sec): 189.125
Elapsed time (sec): 1034.403
Maximum memory used (kb): 944936.
Average memory used (kb): N/A
Minor page faults: 305837
Major page faults: 0
Voluntary context switches: 23060