./iterations/neb0_image02_iter57_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 15:18:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.837 0.540- 51 1.62 57 1.63 55 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.572 0.510 0.693- 92 1.63 100 1.64 95 1.64 94 1.65
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.567- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.858 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 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 0.925 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.718 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.575 0.645- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 31 1.65 10 1.66
95 0.572 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.634- 114 0.97 10 1.63
100 0.622 0.545 0.758- 115 0.97 31 1.64
101 0.383 0.680 0.796- 117 0.97 116 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.150 0.269 0.676- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.720 0.537 0.766- 100 0.97
116 0.471 0.632 0.800- 101 0.98
117 0.370 0.680 0.755- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301325380 0.087305080 0.608198140
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345519180 0.344875310 0.536213170
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334296280 0.589077500 0.619040590
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347547180 0.836754870 0.539518920
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814557950 0.121788410 0.616702270
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839254520 0.353445280 0.535888170
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819868980 0.654766380 0.649433850
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842606930 0.856116770 0.544456770
0.966074570 0.386379100 0.651092520
0.543153300 0.213503490 0.647511380
0.571609970 0.510356980 0.693291660
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298381370 0.185705720 0.551591890
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360502370 0.435263150 0.594818580
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199124050 0.407243960 0.513234470
0.267386660 0.070075480 0.356091680
0.150243110 0.069813540 0.637013920
0.014060210 0.144516440 0.335923740
0.895927730 0.230622120 0.658800760
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386634490 0.689027510 0.566974730
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376503340 0.944813850 0.590997330
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188335180 0.858129810 0.519184640
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921858320 0.536166670 0.679718500
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785938830 0.201476830 0.556197860
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925243420 0.427967180 0.585734190
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706433240 0.435598910 0.514285330
0.758857240 0.097326340 0.359627710
0.667693480 0.096531910 0.649953600
0.508313220 0.185781620 0.337721450
0.393144320 0.150273140 0.661205290
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844845910 0.718413430 0.584912580
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887974100 0.979001000 0.593488590
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693890580 0.906025890 0.519140270
0.776272950 0.621851440 0.359577360
0.673125620 0.574811320 0.644959090
0.520238550 0.681272050 0.334016810
0.423222450 0.585560280 0.679527410
0.571604840 0.342659930 0.689144640
0.539387030 0.260517190 0.579793920
0.827174000 0.775363140 0.697940590
0.122306910 0.365660040 0.673371700
0.181177400 0.646767760 0.633592100
0.621980370 0.545091490 0.758306250
0.382804770 0.680438970 0.795930780
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
0.616297400 0.224136750 0.557240800
0.079849600 0.012343870 0.619325420
0.768097020 0.855220800 0.694586340
0.150427580 0.269362180 0.675640980
0.131270370 0.609120700 0.666036160
0.719772730 0.536871630 0.765800950
0.470880110 0.632122480 0.799774890
0.369810760 0.679752170 0.754797540
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
0.30132538 0.08730508 0.60819814
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34551918 0.34487531 0.53621317
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33429628 0.58907750 0.61904059
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34754718 0.83675487 0.53951892
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81455795 0.12178841 0.61670227
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83925452 0.35344528 0.53588817
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81986898 0.65476638 0.64943385
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84260693 0.85611677 0.54445677
0.96607457 0.38637910 0.65109252
0.54315330 0.21350349 0.64751138
0.57160997 0.51035698 0.69329166
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29838137 0.18570572 0.55159189
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36050237 0.43526315 0.59481858
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19912405 0.40724396 0.51323447
0.26738666 0.07007548 0.35609168
0.15024311 0.06981354 0.63701392
0.01406021 0.14451644 0.33592374
0.89592773 0.23062212 0.65880076
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38663449 0.68902751 0.56697473
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37650334 0.94481385 0.59099733
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18833518 0.85812981 0.51918464
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92185832 0.53616667 0.67971850
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78593883 0.20147683 0.55619786
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92524342 0.42796718 0.58573419
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70643324 0.43559891 0.51428533
0.75885724 0.09732634 0.35962771
0.66769348 0.09653191 0.64995360
0.50831322 0.18578162 0.33772145
0.39314432 0.15027314 0.66120529
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84484591 0.71841343 0.58491258
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88797410 0.97900100 0.59348859
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69389058 0.90602589 0.51914027
0.77627295 0.62185144 0.35957736
0.67312562 0.57481132 0.64495909
0.52023855 0.68127205 0.33401681
0.42322245 0.58556028 0.67952741
0.57160484 0.34265993 0.68914464
0.53938703 0.26051719 0.57979392
0.82717400 0.77536314 0.69794059
0.12230691 0.36566004 0.67337170
0.18117740 0.64676776 0.63359210
0.62198037 0.54509149 0.75830625
0.38280477 0.68043897 0.79593078
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
0.61629740 0.22413675 0.55724080
0.07984960 0.01234387 0.61932542
0.76809702 0.85522080 0.69458634
0.15042758 0.26936218 0.67564098
0.13127037 0.60912070 0.66603616
0.71977273 0.53687163 0.76580095
0.47088011 0.63212248 0.79977489
0.36981076 0.67975217 0.75479754
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93621093 0.85072864 14.24867140
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36684946 3.36057538 12.56223056
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25748993 5.74015966 14.50268485
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38661094 8.15360721 12.63967661
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93731332 1.18674524 14.44790344
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17796460 3.44408391 12.55461656
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98906570 6.38025313 15.21472842
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21063156 8.34227576 12.75535898
9.41373975 3.76500159 15.25358721
5.29265956 2.08044633 15.16968941
5.56995046 4.97308173 16.24221516
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90752355 1.80957596 12.92251829
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51285045 4.24134342 13.93521935
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94032846 3.96831546 12.02389293
2.60550118 0.68283790 8.34240193
1.46401694 0.68028547 14.92375827
0.13700719 1.40821444 7.86991389
8.73020650 2.24725574 15.43417339
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76749019 6.71410455 13.28290254
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66876903 9.20656849 13.84569633
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83519826 8.36189147 12.16329161
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98288246 5.22457961 15.92422751
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65843946 1.96325470 13.03042548
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01586796 4.17024915 13.72239317
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88371155 4.24461517 12.04851214
7.39454778 0.94837900 8.42524291
6.50621893 0.94063782 15.22690496
4.95316668 1.81031556 7.91203006
3.83092406 1.46430956 15.49050595
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23244890 7.00045035 13.70314475
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65270378 9.53969902 13.90406077
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76149186 8.82860620 12.16225212
7.56425203 6.05951942 8.42406333
6.55915144 5.60114544 15.10989517
5.06937091 6.63853286 7.82523894
4.12401498 5.70588675 15.91975071
5.56990047 3.33898801 16.14506010
5.25595982 2.53856286 13.58322642
8.06024815 7.55538655 16.35112880
1.19179767 3.56310844 15.77553671
1.76545056 6.30231202 14.84359297
6.06077576 5.31154591 17.76535617
3.73017218 6.63041506 18.64681162
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00539908 2.18406022 13.05485915
0.77808005 0.12028262 14.50935776
7.48458315 8.33354515 16.27254651
1.46581448 2.62475128 15.82870067
1.27914049 5.93546702 15.60368202
7.01369581 5.23144896 17.94093960
4.58840647 6.15960372 18.73687019
3.60355438 6.62372267 17.68315523
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233786E+04 (-0.2386556E+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 = 46040.89781880
-Hartree energ DENC = -76145.35903875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97071343
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00929415
eigenvalues EBANDS = -1934.79279364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.78591039 eV
energy without entropy = 4233.77661624 energy(sigma->0) = 4233.78281234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664248E+04 (-0.4562910E+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 = 46040.89781880
-Hartree energ DENC = -76145.35903875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97071343
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02238050
eigenvalues EBANDS = -6599.05383908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.46204870 eV
energy without entropy = -430.48442920 energy(sigma->0) = -430.46950887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129026E+03 (-0.5106955E+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 = 46040.89781880
-Hartree energ DENC = -76145.35903875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97071343
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209161
eigenvalues EBANDS = -7111.94614890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.36464741 eV
energy without entropy = -943.37673902 energy(sigma->0) = -943.36867795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219622E+02 (-0.1215103E+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 = 46040.89781880
-Hartree energ DENC = -76145.35903875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97071343
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202294
eigenvalues EBANDS = -7124.14230120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56086837 eV
energy without entropy = -955.57289131 energy(sigma->0) = -955.56487602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4007409E+00 (-0.4002054E+00)
number of electron 559.9999795 magnetization
augmentation part 51.8861760 magnetization
Broyden mixing:
rms(total) = 0.81249E+01 rms(broyden)= 0.81192E+01
rms(prec ) = 0.84363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -76145.35903875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97071343
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200686
eigenvalues EBANDS = -7124.54302604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96160930 eV
energy without entropy = -955.97361616 energy(sigma->0) = -955.96561159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080284E+03 (-0.4706102E+02)
number of electron 559.9999832 magnetization
augmentation part 42.2465122 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77448.88477707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91827517
PAW double counting = 45917.64063813 -45521.00739819
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.22648505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.93316139 eV
energy without entropy = -847.94475721 energy(sigma->0) = -847.93702666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4649914E+00 (-0.1441358E+01)
number of electron 559.9999833 magnetization
augmentation part 41.5661509 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77656.31215220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08254082
PAW double counting = 65593.61064035 -65196.65168110
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.82410347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.46816998 eV
energy without entropy = -847.47976582 energy(sigma->0) = -847.47203526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3353802E+00 (-0.9594095E-01)
number of electron 559.9999832 magnetization
augmentation part 41.7801466 magnetization
Broyden mixing:
rms(total) = 0.59250E+00 rms(broyden)= 0.59248E+00
rms(prec ) = 0.60977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0868 1.0868 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77752.30444085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04659893
PAW double counting = 75645.27111679 -75248.36922103
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.40342926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13278979 eV
energy without entropy = -847.14438564 energy(sigma->0) = -847.13665508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4683220E-01 (-0.4088378E-01)
number of electron 559.9999832 magnetization
augmentation part 41.7050757 magnetization
Broyden mixing:
rms(total) = 0.85521E-01 rms(broyden)= 0.85477E-01
rms(prec ) = 0.96081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5209 1.0380 1.0380 1.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77875.55232630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96134235
PAW double counting = 83485.46695855 -83089.14208835
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.44642948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08595760 eV
energy without entropy = -847.09755345 energy(sigma->0) = -847.08982288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6965069E-02 (-0.7277012E-02)
number of electron 559.9999833 magnetization
augmentation part 41.6617087 magnetization
Broyden mixing:
rms(total) = 0.59261E-01 rms(broyden)= 0.59231E-01
rms(prec ) = 0.67469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
2.5536 1.6680 1.0281 1.0281 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77898.34502974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51119005
PAW double counting = 83043.88339550 -82647.52173047
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.24733364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09292267 eV
energy without entropy = -847.10451851 energy(sigma->0) = -847.09678795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7337080E-04 (-0.6671610E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6753655 magnetization
Broyden mixing:
rms(total) = 0.33652E-01 rms(broyden)= 0.33648E-01
rms(prec ) = 0.42480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.5031 2.2461 1.0330 1.0330 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77908.74195114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61280519
PAW double counting = 82833.47986498 -82437.03726710
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.03303360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09299604 eV
energy without entropy = -847.10459189 energy(sigma->0) = -847.09686132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1565474E-02 (-0.6995645E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6757813 magnetization
Broyden mixing:
rms(total) = 0.11835E-01 rms(broyden)= 0.11823E-01
rms(prec ) = 0.20915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.9504 2.5212 1.1463 1.1463 0.8985 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77925.30662150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75234784
PAW double counting = 82515.43410540 -82118.92629212
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.67468676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09456151 eV
energy without entropy = -847.10615736 energy(sigma->0) = -847.09842679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3581472E-02 (-0.4410009E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6809962 magnetization
Broyden mixing:
rms(total) = 0.13468E-01 rms(broyden)= 0.13462E-01
rms(prec ) = 0.17595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
3.1271 2.5420 1.1459 1.1459 1.1468 1.1468 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77937.69179241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82145937
PAW double counting = 82416.29628842 -82019.73933141
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.41135259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09814298 eV
energy without entropy = -847.10973883 energy(sigma->0) = -847.10200827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4261145E-02 (-0.2938559E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6806744 magnetization
Broyden mixing:
rms(total) = 0.93438E-02 rms(broyden)= 0.93353E-02
rms(prec ) = 0.12182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
3.4798 2.4617 2.1494 1.1355 1.1355 0.8984 1.0331 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77944.92486379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84605001
PAW double counting = 82466.47837761 -82069.92035450
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.20819909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10240413 eV
energy without entropy = -847.11399998 energy(sigma->0) = -847.10626941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4789929E-02 (-0.1160817E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6783087 magnetization
Broyden mixing:
rms(total) = 0.34289E-02 rms(broyden)= 0.34228E-02
rms(prec ) = 0.53451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
4.8020 2.7640 2.4900 1.0872 1.0872 1.0781 1.0781 0.9073 0.9073 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77952.98394507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88061858
PAW double counting = 82560.08465941 -82163.53515075
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.17996187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10719406 eV
energy without entropy = -847.11878991 energy(sigma->0) = -847.11105934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2371154E-02 (-0.4163128E-04)
number of electron 559.9999833 magnetization
augmentation part 41.6771671 magnetization
Broyden mixing:
rms(total) = 0.36515E-02 rms(broyden)= 0.36502E-02
rms(prec ) = 0.43292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
5.3360 2.8273 2.4693 1.0346 1.0346 1.2235 1.0221 1.0221 1.1090 0.9495
0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77957.20117000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88478780
PAW double counting = 82580.03701607 -82183.49142245
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.96536228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10956521 eV
energy without entropy = -847.12116106 energy(sigma->0) = -847.11343049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1089223E-02 (-0.2023391E-04)
number of electron 559.9999833 magnetization
augmentation part 41.6773049 magnetization
Broyden mixing:
rms(total) = 0.24800E-02 rms(broyden)= 0.24783E-02
rms(prec ) = 0.29520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
5.6468 2.8194 2.4584 1.2834 1.2834 1.0021 1.0021 1.3285 1.0549 1.0549
0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77958.32877356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87945190
PAW double counting = 82564.00308630 -82167.45811548
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.83288924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11065443 eV
energy without entropy = -847.12225028 energy(sigma->0) = -847.11451972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.7130617E-03 (-0.3006185E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6776057 magnetization
Broyden mixing:
rms(total) = 0.13130E-02 rms(broyden)= 0.13127E-02
rms(prec ) = 0.16898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
6.8164 3.2010 2.4994 2.4994 0.9726 0.9726 1.1803 1.1803 0.8711 1.0298
1.0298 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77959.00282988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87616746
PAW double counting = 82553.76726772 -82157.22273844
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.15581999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11136750 eV
energy without entropy = -847.12296335 energy(sigma->0) = -847.11523278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5467169E-03 (-0.3814511E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6778968 magnetization
Broyden mixing:
rms(total) = 0.68774E-03 rms(broyden)= 0.68702E-03
rms(prec ) = 0.84589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
7.0776 3.4213 2.6216 2.4819 0.9914 0.9914 1.2324 1.2324 1.0260 1.0260
0.8696 0.8696 1.0948 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77959.70860236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87381272
PAW double counting = 82547.45176357 -82150.90804381
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.44742997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11191421 eV
energy without entropy = -847.12351006 energy(sigma->0) = -847.11577950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1058507E-03 (-0.2998413E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6776235 magnetization
Broyden mixing:
rms(total) = 0.64251E-03 rms(broyden)= 0.64143E-03
rms(prec ) = 0.71973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.3298 3.5651 2.8186 2.4784 1.2593 1.2593 0.9871 0.9871 1.1931 1.0559
0.9987 0.9088 0.9088 0.7901 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77959.87207132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87655016
PAW double counting = 82548.68572798 -82152.14188878
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.28692375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11202006 eV
energy without entropy = -847.12361591 energy(sigma->0) = -847.11588535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3600810E-04 (-0.3466620E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6777703 magnetization
Broyden mixing:
rms(total) = 0.57043E-03 rms(broyden)= 0.57040E-03
rms(prec ) = 0.61790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
7.3856 3.7587 2.8221 2.4512 1.6911 1.2339 1.2339 1.0555 1.0555 0.8602
0.8862 0.8862 0.9657 0.9657 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77959.92763446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87631637
PAW double counting = 82548.01440934 -82151.46946710
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.23226587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11205607 eV
energy without entropy = -847.12365192 energy(sigma->0) = -847.11592136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1950253E-04 (-0.2006965E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6778097 magnetization
Broyden mixing:
rms(total) = 0.26302E-03 rms(broyden)= 0.26292E-03
rms(prec ) = 0.29818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
7.7946 4.7016 2.9461 2.4967 2.2525 0.9966 0.9966 1.2186 1.2186 0.9854
0.9854 1.0174 1.0174 1.0647 1.0053 0.8574 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77959.97398760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87684330
PAW double counting = 82550.26213953 -82153.71666229
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.18699414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11207557 eV
energy without entropy = -847.12367142 energy(sigma->0) = -847.11594086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8444404E-05 (-0.1599875E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6778097 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.89781880
-Hartree energ DENC = -77960.04092691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87763569
PAW double counting = 82550.81452898 -82154.26881590
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.12109152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11208402 eV
energy without entropy = -847.12367987 energy(sigma->0) = -847.11594930
--------------------------------------------------------------------------------------------------------
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 -90.3308 2 -90.3106 3 -90.2496 4 -89.9519 5 -90.0834
6 -90.2246 7 -90.4413 8 -90.1858 9 -90.2489 10 -90.2427
11 -89.9230 12 -90.4642 13 -90.2112 14 -90.3865 15 -90.4741
16 -90.2927 17 -91.2175 18 -89.9671 19 -90.4207 20 -90.1963
21 -90.5021 22 -90.2579 23 -90.1795 24 -90.6893 25 -89.9447
26 -90.6096 27 -90.1895 28 -91.2267 29 -90.8243 30 -90.6776
31 -90.5460 32 -75.4358 33 -76.3557 34 -76.1587 35 -76.0154
36 -76.4504 37 -76.1407 38 -76.1492 39 -75.9686 40 -76.0622
41 -76.2635 42 -76.0705 43 -75.7269 44 -76.2104 45 -76.3373
46 -76.2132 47 -76.7816 48 -75.4650 49 -75.9863 50 -76.1077
51 -76.2235 52 -76.4154 53 -76.1998 54 -76.1662 55 -76.2172
56 -76.0490 57 -76.3594 58 -76.0496 59 -76.3642 60 -76.1275
61 -76.0778 62 -76.5543 63 -75.4663 64 -76.5341 65 -76.1410
66 -76.9719 67 -76.5045 68 -76.4506 69 -76.1234 70 -76.6362
71 -76.0728 72 -76.3948 73 -76.0577 74 -76.5809 75 -76.2883
76 -76.8057 77 -76.3038 78 -76.4081 79 -75.4925 80 -76.1301
81 -76.0936 82 -76.5683 83 -76.4851 84 -76.2645 85 -76.1676
86 -76.9784 87 -76.0476 88 -76.5597 89 -76.0393 90 -76.5179
91 -76.1910 92 -76.3407 93 -76.2001 94 -76.2996 95 -76.6257
96 -76.5866 97 -76.3297 98 -76.4161 99 -76.0631 100 -76.4966
101 -74.5456 102 -38.9236 103 -40.6583 104 -38.9589 105 -40.6077
106 -38.9392 107 -40.7088 108 -38.9676 109 -40.6857 110 -40.5094
111 -40.3378 112 -40.5885 113 -40.2973 114 -40.1488 115 -40.7369
116 -38.4300 117 -38.6193
E-fermi : -1.0898 XC(G=0): -6.1453 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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252 -3.2496 2.00000
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254 -3.2052 2.00000
255 -3.1931 2.00000
256 -3.1745 2.00000
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258 -3.1280 2.00000
259 -3.0997 2.00000
260 -3.0960 2.00000
261 -3.0861 2.00000
262 -3.0627 2.00000
263 -3.0379 2.00000
264 -3.0123 2.00000
265 -3.0012 2.00000
266 -2.9768 2.00000
267 -2.9711 2.00000
268 -2.9461 2.00000
269 -2.8803 2.00000
270 -2.8515 2.00000
271 -2.8156 2.00000
272 -2.7525 2.00000
273 -2.7237 2.00000
274 -2.6987 2.00000
275 -2.6632 2.00000
276 -2.5589 2.00000
277 -2.5019 2.00000
278 -2.4704 2.00000
279 -2.4237 2.00000
280 -1.2581 1.99996
281 2.5317 -0.00000
282 3.1350 -0.00000
283 3.6200 -0.00000
284 4.0293 -0.00000
285 4.3460 0.00000
286 4.4701 0.00000
287 4.5018 0.00000
288 4.5602 0.00000
289 4.6116 0.00000
290 4.8344 0.00000
291 4.8384 0.00000
292 5.1267 0.00000
293 5.1520 0.00000
294 5.1843 0.00000
295 5.2335 0.00000
296 5.2812 0.00000
297 5.3445 0.00000
298 5.3860 0.00000
299 5.4574 0.00000
300 5.4885 0.00000
301 5.5995 0.00000
302 5.6309 0.00000
303 5.7132 0.00000
304 5.7224 0.00000
305 5.8491 0.00000
306 5.9033 0.00000
307 5.9841 0.00000
308 6.0108 0.00000
309 6.0829 0.00000
310 6.1267 0.00000
311 6.1898 0.00000
312 6.2164 0.00000
313 6.2411 0.00000
314 6.2575 0.00000
315 6.3210 0.00000
316 6.3456 0.00000
317 6.3559 0.00000
318 6.4054 0.00000
319 6.4459 0.00000
320 6.5081 0.00000
321 6.5421 0.00000
322 6.5541 0.00000
323 6.5748 0.00000
324 6.5961 0.00000
325 6.6251 0.00000
326 6.6531 0.00000
327 6.6688 0.00000
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331 6.8163 0.00000
332 6.8387 0.00000
333 6.8436 0.00000
334 6.8763 0.00000
335 6.8884 0.00000
336 6.9259 0.00000
337 6.9793 0.00000
338 7.0220 0.00000
339 7.0356 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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2 -21.9703 2.00000
3 -21.8198 2.00000
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5 -21.7088 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57686.09863 57624.46565-69269.85493 -92.84212 444.65444 -182.46957
Hartree 67615.52814 67314.28416-56969.65144 -7.21885 472.64839 -119.38364
E(xc) -2610.98745 -2609.53571 -2611.15191 0.56670 -0.12426 -0.41115
Local ************************118335.36436 105.12788 -936.90000 269.99166
n-local -800.26762 -794.95012 -780.90292 -10.74138 -4.57756 0.26224
augment 335.30261 332.05351 329.77977 0.93931 1.65969 1.96263
Kinetic 10530.34815 10478.27746 10442.42871 12.24774 25.13664 27.81841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2970951 -24.2929678 -40.3911669 8.0792816 2.4973466 -2.2294250
in kB -13.1783297 -17.4968069 -29.0914001 5.8190350 1.7986930 -1.6057247
external PRESSURE = -19.9221789 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.478E+01 0.112E+02 0.735E+02 -.429E+01 -.103E+02 -.735E+02 -.459E+00 -.768E+00 -.231E-01 -.354E-04 -.117E-03 -.238E-03
0.237E+01 0.782E+01 0.231E+03 -.253E+01 -.762E+01 -.231E+03 0.816E-01 -.257E+00 -.300E+00 -.944E-05 -.457E-04 0.183E-03
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0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.456E-04 -.271E-04 0.125E-03
0.176E+02 -.363E+00 -.773E+02 -.148E+02 0.173E+01 0.779E+02 -.285E+01 -.825E+00 -.113E+01 -.949E-04 -.516E-04 -.438E-03
0.816E+01 0.282E+00 0.375E+03 -.798E+01 -.980E-01 -.376E+03 -.184E+00 -.168E+00 0.295E+00 -.464E-04 -.512E-04 0.385E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.797E-05 -.314E-04 -.302E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.591E-05 -.552E-04 -.404E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.196E-04 -.112E-04 -.453E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.799E-05 0.678E-04 -.130E-03
-.347E+02 0.366E+02 -.265E+02 0.406E+02 -.393E+02 0.221E+02 -.587E+01 0.274E+01 0.438E+01 0.219E-07 -.496E-04 0.840E-05
0.449E+02 0.547E+02 -.975E+02 -.507E+02 -.594E+02 0.942E+02 0.581E+01 0.465E+01 0.325E+01 -.199E-04 -.111E-03 0.598E-04
0.458E+02 -.771E+02 -.147E+03 -.506E+02 0.839E+02 0.146E+03 0.485E+01 -.675E+01 0.405E+00 -.973E-04 -.161E-04 0.143E-03
-.250E+02 0.751E+02 -.164E+03 0.274E+02 -.828E+02 0.164E+03 -.246E+01 0.776E+01 -.561E+00 0.467E-04 -.430E-04 0.268E-03
0.340E+02 0.143E+01 -.200E+03 -.382E+02 -.438E+01 0.206E+03 0.430E+01 0.296E+01 -.642E+01 -.611E-05 0.458E-04 0.351E-03
-.901E+02 0.652E+01 -.162E+03 0.981E+02 -.705E+01 0.164E+03 -.809E+01 0.590E+00 -.175E+01 -.377E-04 0.719E-04 0.147E-03
-.530E+02 0.223E+02 -.131E+03 0.597E+02 -.259E+02 0.132E+03 -.699E+01 0.380E+01 -.940E+00 -.158E-03 0.830E-04 0.134E-03
0.317E+02 -.252E+02 -.595E+02 -.331E+02 0.252E+02 0.512E+02 0.127E+01 -.393E-01 0.821E+01 -.712E-04 0.747E-04 0.295E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.223E+02 0.101E+03 0.881E-12 -.366E-12 0.195E-11 0.134E+03 0.224E+02 -.101E+03 -.581E-03 0.867E-03 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.032267 0.095073 0.040894
3.64319 1.18663 7.19093 -0.078041 -0.052694 -0.089641
2.93621 0.85073 14.24867 0.004440 -0.001193 -0.000949
0.98016 3.85214 3.50165 -0.002433 -0.024028 -0.039519
0.91191 3.70066 10.83196 -0.027429 0.538904 -0.573830
3.42637 3.59238 5.35134 -0.006122 0.015798 -0.092962
3.36685 3.36058 12.56223 -0.057346 -0.046768 -0.028385
1.25716 6.12920 8.94385 -0.106042 -0.200210 0.232965
3.70061 6.06168 7.17946 -0.045020 -0.001321 0.034071
3.25749 5.74016 14.50268 0.079807 -0.060182 0.062069
1.10768 8.70983 3.42919 -0.002095 -0.006845 -0.050608
0.86185 8.51466 10.85531 0.482609 -0.318461 -0.006598
3.50580 8.47334 5.34819 -0.025807 -0.028843 -0.096210
3.38661 8.15361 12.63968 -0.030768 0.100651 -0.036525
6.08976 1.66641 9.05526 0.029016 -0.050438 -0.239010
8.47391 0.94253 7.21552 0.070589 -0.038974 -0.126328
7.93731 1.18675 14.44790 0.010307 0.007009 0.049690
5.81565 3.57445 3.47499 0.049706 -0.007513 -0.024448
5.84833 4.11701 10.79491 -0.269683 0.865833 -0.216076
8.25403 3.36542 5.37144 0.011990 0.065127 -0.100055
8.17796 3.44408 12.55462 0.023203 0.018828 0.016743
6.16166 6.59339 9.01815 -0.055430 -0.087329 0.091884
8.53625 5.87040 7.14229 0.067488 0.021935 0.012415
7.98907 6.38025 15.21473 -0.014646 -0.008803 0.029264
5.88685 8.45173 3.45303 0.041087 0.001525 -0.012459
5.75108 8.99104 10.84739 0.396262 -0.653594 0.599076
8.35242 8.26439 5.29994 0.009351 0.011235 -0.123216
8.21063 8.34228 12.75536 0.033979 0.024667 0.001045
9.41374 3.76500 15.25359 -0.004128 -0.025463 -0.019680
5.29266 2.08045 15.16969 0.052951 -0.002714 -0.027370
5.56995 4.97308 16.24222 -0.441657 0.146611 -0.255834
0.69799 0.14651 2.41642 -0.012558 -0.017206 0.024621
0.79461 0.27824 10.26788 -0.094676 -0.038059 0.030060
2.93808 2.34424 6.28344 0.006567 0.003832 0.041462
2.90752 1.80958 12.92252 -0.025901 0.050374 -0.040907
1.50512 2.61629 2.51596 0.002432 0.039215 0.014925
1.52236 2.69321 9.71735 -0.029205 -0.172699 -0.066203
4.07524 4.76882 6.27120 0.022050 -0.068485 -0.003470
3.51285 4.24134 13.93522 -0.026760 0.058344 -0.007339
4.53334 3.00847 4.30796 0.030810 -0.021604 0.016022
4.37021 3.65170 11.25589 -0.472806 -0.662384 1.166675
2.17067 4.24195 4.54961 -0.035954 0.019882 0.024330
1.94033 3.96832 12.02389 0.035258 -0.001079 0.008190
2.60550 0.68284 8.34240 0.018362 -0.005157 -0.006137
1.46402 0.68029 14.92376 0.004880 -0.004915 0.008764
0.13701 1.40821 7.86991 -0.030640 0.023315 -0.010858
8.73021 2.24726 15.43417 -0.013553 -0.003081 -0.014465
0.49536 5.06854 2.56549 -0.005995 -0.018739 0.027740
0.69133 5.13438 10.09884 -0.292232 0.165624 -0.477883
3.00486 7.23003 6.27931 -0.012118 0.048576 -0.003611
3.76749 6.71410 13.28290 -0.061215 -0.066655 -0.023006
1.61609 7.42942 2.49391 0.004107 0.005741 0.026841
1.40408 7.58213 9.65039 -0.058231 0.125017 -0.024753
4.11017 9.66701 6.28089 0.020589 -0.020872 0.030563
3.66877 9.20657 13.84570 -0.025461 -0.003430 -0.021162
4.64460 7.88531 4.34328 0.011131 0.003837 0.037979
4.28641 8.47814 11.32577 0.175515 -0.084889 0.013838
2.27596 9.10900 4.49739 -0.010783 0.024739 0.039914
1.83520 8.36189 12.16329 0.012031 -0.009968 0.029610
2.70045 5.62431 8.39224 0.068581 0.016845 -0.067885
0.28041 6.25708 7.65577 -0.018225 0.059486 -0.082046
8.98288 5.22458 15.92423 0.003591 -0.086350 0.017569
5.43753 9.62382 2.44379 0.011147 -0.012471 0.017836
5.60880 0.78033 10.33861 0.070222 -0.060342 0.258787
7.96584 1.89758 6.00423 -0.025263 0.020635 0.047174
7.65844 1.96325 13.03043 -0.000351 0.012028 -0.008705
6.33914 2.30596 2.53196 -0.011598 0.025505 0.010814
6.42018 3.16217 9.60558 0.084513 -0.051957 0.207289
8.56655 4.33340 6.63840 -0.012320 -0.087664 -0.028211
9.01587 4.17025 13.72239 0.021399 -0.000673 0.006334
9.50238 3.20729 4.35038 0.047837 -0.033545 0.008049
9.22310 3.17975 11.40751 1.102306 -0.321196 -1.747306
6.98005 3.94776 4.55312 -0.040417 0.011573 0.019636
6.88371 4.24462 12.04851 0.014808 -0.004370 0.013063
7.39455 0.94838 8.42524 -0.094808 0.026048 0.089860
6.50622 0.94064 15.22690 0.055936 -0.024250 -0.016258
4.95317 1.81032 7.91203 0.081387 0.016941 0.098759
3.83092 1.46431 15.49051 -0.085215 0.005998 0.006594
5.40081 4.76328 2.47208 -0.006974 -0.004212 -0.003973
5.72889 5.64051 10.25825 -0.198898 0.060834 -0.330648
8.05086 6.77733 5.88571 -0.033952 0.039019 0.010937
8.23245 7.00045 13.70314 0.024736 0.046792 -0.114937
6.37924 7.16884 2.51406 0.011094 0.019108 0.018784
6.31915 8.09314 9.62248 -0.006920 0.131608 -0.036502
8.66875 9.20291 6.59193 0.011601 -0.018624 0.028157
8.65270 9.53970 13.90406 0.012601 -0.032465 -0.025539
9.59971 8.13111 4.27945 0.059245 -0.027958 0.025873
9.12757 8.07245 11.38136 -0.639347 0.489840 1.573879
7.08244 8.86113 4.48485 -0.049053 0.038004 0.006207
6.76149 8.82861 12.16225 -0.013197 -0.015452 -0.012036
7.56425 6.05952 8.42406 -0.027416 -0.005746 0.004779
6.55915 5.60115 15.10990 0.107057 0.030630 -0.132473
5.06937 6.63853 7.82524 0.015725 0.022461 -0.037777
4.12401 5.70589 15.91975 0.313893 -0.137155 0.083808
5.56990 3.33899 16.14506 0.051411 -0.003722 -0.039384
5.25596 2.53856 13.58323 -0.058048 -0.015039 -0.079456
8.06025 7.55539 16.35113 -0.039550 -0.051547 0.001590
1.19180 3.56311 15.77554 0.017195 0.011826 0.001829
1.76545 6.30231 14.84359 0.005420 -0.038841 -0.028753
6.06078 5.31155 17.76536 -0.070509 0.137062 0.069817
3.73017 6.63042 18.64681 0.169313 -0.048217 0.346815
1.00570 1.09031 2.51267 0.003375 -0.016396 -0.014407
1.94674 2.90037 1.69924 0.007613 -0.015659 -0.006494
0.93543 5.96285 2.56643 0.010610 0.011742 -0.012813
2.04724 7.67811 1.65985 0.000449 -0.016809 0.000403
5.77267 0.81621 2.53088 0.002911 -0.015649 -0.028834
6.71537 2.57148 1.67677 0.000216 -0.012421 0.001958
5.77530 5.68547 2.53725 0.013453 0.018777 -0.012256
6.76885 7.42156 1.66092 0.003736 -0.019621 0.002737
6.00540 2.18406 13.05486 0.011123 -0.026418 -0.033666
0.77808 0.12028 14.50936 -0.001846 -0.004436 -0.000608
7.48458 8.33355 16.27255 -0.016833 -0.018465 -0.022351
1.46581 2.62475 15.82870 0.006718 -0.006404 -0.001305
1.27914 5.93547 15.60368 0.091465 0.009688 0.075723
7.01370 5.23145 17.94094 -0.033175 0.057869 0.075115
4.58841 6.15960 18.73687 -0.270797 0.216040 0.054770
3.60355 6.62372 17.68316 -0.122021 0.030614 -0.112468
-----------------------------------------------------------------------------------
total drift: 0.061743 0.085863 0.015483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1120840190 eV
energy without entropy= -847.1236798680 energy(sigma->0) = -847.11594930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.488 2.076
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.942
29 0.624 0.958 0.476 2.058
30 0.629 0.980 0.497 2.106
31 0.625 0.969 0.490 2.084
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.006 4.227
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.966 0.006 4.209
95 1.233 2.993 0.005 4.231
96 1.244 2.987 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.963 0.010 4.215
100 1.240 2.968 0.010 4.218
101 1.250 2.935 0.015 4.200
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 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1061.433
User time (sec): 876.103
System time (sec): 185.330
Elapsed time (sec): 1062.816
Maximum memory used (kb): 941336.
Average memory used (kb): N/A
Minor page faults: 288645
Major page faults: 0
Voluntary context switches: 23855