./iterations/neb0_image02_iter47_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 11:36:29
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 0.087 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- 43 1.64 39 1.64 35 1.65 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 0.335 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 55 1.63 57 1.63 51 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 0.814 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 0.819 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.71
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 1.61 78 1.62 96 1.65 76 1.67
31 0.571 0.510 0.694- 92 1.63 95 1.64 100 1.64 94 1.64
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 1.65
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 0.151 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 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.567- 14 1.63 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 0.860 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 0.921 0.536 0.680- 29 1.66 24 1.69
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 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 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 0.844 0.719 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 0.888 0.979 0.594- 17 1.66 28 1.71
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 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.576 0.646- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.585 0.680- 31 1.64 10 1.66
95 0.570 0.343 0.690- 30 1.61 31 1.64
96 0.540 0.262 0.580- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.646 0.633- 114 0.97 10 1.63
100 0.623 0.542 0.759- 115 0.97 31 1.64
101 0.382 0.681 0.795- 116 0.98 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.129 0.610 0.665- 99 0.97
115 0.721 0.535 0.766- 100 0.97
116 0.470 0.631 0.799- 101 0.98
117 0.368 0.682 0.754- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301647900 0.087187000 0.608291780
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345581380 0.344950860 0.536266830
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334999170 0.588467670 0.619471300
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347431140 0.836992450 0.539510330
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814415230 0.121718420 0.616758840
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839148540 0.353213540 0.535881200
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819477120 0.655379020 0.649746800
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842454150 0.856308140 0.544430940
0.965689890 0.386238110 0.651031240
0.542984120 0.213874930 0.647758190
0.570794210 0.510391430 0.694039230
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299087220 0.185924630 0.551703680
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360800050 0.435139950 0.595162620
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199209610 0.407123320 0.513351880
0.267386660 0.070075480 0.356091680
0.150626380 0.069825330 0.637215600
0.014060210 0.144516440 0.335923740
0.896027520 0.230358150 0.658666180
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385782200 0.688556010 0.567108790
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376730110 0.944639690 0.591067630
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188355040 0.859800060 0.519345990
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921448910 0.535779370 0.679755280
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785750470 0.201100230 0.556100570
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924628830 0.427953610 0.585771220
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706455180 0.435412260 0.514275940
0.758857240 0.097326340 0.359627710
0.667892560 0.097051930 0.650182800
0.508313220 0.185781620 0.337721450
0.392803680 0.149734060 0.661456390
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.843771330 0.718520720 0.584718770
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887576540 0.978652580 0.593539870
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693649820 0.905979690 0.519059610
0.776272950 0.621851440 0.359577360
0.672468460 0.576383330 0.645808700
0.520238550 0.681272050 0.334016810
0.423447700 0.585332650 0.680005290
0.570124390 0.342826120 0.689556330
0.539665000 0.262238800 0.580058590
0.827570660 0.776237070 0.698109250
0.121916550 0.365974490 0.673542950
0.181329200 0.645564230 0.633069070
0.623018990 0.542158260 0.759272320
0.382370950 0.680550830 0.795429300
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
0.616166430 0.224535930 0.557564520
0.080424130 0.012461910 0.619377800
0.767912070 0.855679820 0.694642190
0.150253000 0.269695140 0.675732940
0.128774900 0.609786460 0.665127410
0.721451310 0.535253040 0.765786410
0.469616770 0.631106910 0.799155010
0.367968500 0.681856870 0.753871280
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
0.30164790 0.08718700 0.60829178
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34558138 0.34495086 0.53626683
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33499917 0.58846767 0.61947130
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34743114 0.83699245 0.53951033
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81441523 0.12171842 0.61675884
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83914854 0.35321354 0.53588120
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81947712 0.65537902 0.64974680
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84245415 0.85630814 0.54443094
0.96568989 0.38623811 0.65103124
0.54298412 0.21387493 0.64775819
0.57079421 0.51039143 0.69403923
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29908722 0.18592463 0.55170368
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36080005 0.43513995 0.59516262
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19920961 0.40712332 0.51335188
0.26738666 0.07007548 0.35609168
0.15062638 0.06982533 0.63721560
0.01406021 0.14451644 0.33592374
0.89602752 0.23035815 0.65866618
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38578220 0.68855601 0.56710879
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37673011 0.94463969 0.59106763
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18835504 0.85980006 0.51934599
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92144891 0.53577937 0.67975528
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78575047 0.20110023 0.55610057
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92462883 0.42795361 0.58577122
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70645518 0.43541226 0.51427594
0.75885724 0.09732634 0.35962771
0.66789256 0.09705193 0.65018280
0.50831322 0.18578162 0.33772145
0.39280368 0.14973406 0.66145639
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84377133 0.71852072 0.58471877
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88757654 0.97865258 0.59353987
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69364982 0.90597969 0.51905961
0.77627295 0.62185144 0.35957736
0.67246846 0.57638333 0.64580870
0.52023855 0.68127205 0.33401681
0.42344770 0.58533265 0.68000529
0.57012439 0.34282612 0.68955633
0.53966500 0.26223880 0.58005859
0.82757066 0.77623707 0.69810925
0.12191655 0.36597449 0.67354295
0.18132920 0.64556423 0.63306907
0.62301899 0.54215826 0.75927232
0.38237095 0.68055083 0.79542930
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
0.61616643 0.22453593 0.55756452
0.08042413 0.01246191 0.61937780
0.76791207 0.85567982 0.69464219
0.15025300 0.26969514 0.67573294
0.12877490 0.60978646 0.66512741
0.72145131 0.53525304 0.76578641
0.46961677 0.63110691 0.79915501
0.36796850 0.68185687 0.75387128
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93935366 0.84957803 14.25086517
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36745555 3.36131156 12.56348769
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26433911 5.73421729 14.51277539
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38548021 8.15592227 12.63947537
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93592261 1.18606323 14.44922874
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17693190 3.44182576 12.55445327
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98524729 6.38622289 15.22206011
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20914282 8.34414053 12.75475384
9.40999131 3.76362774 15.25215156
5.29101102 2.08406576 15.17547159
5.56200144 4.97341742 16.25972899
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91440158 1.81170909 12.92513727
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51575114 4.24014292 13.94327941
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94116219 3.96713991 12.02664357
2.60550118 0.68283790 8.34240193
1.46775165 0.68040036 14.92848317
0.13700719 1.40821444 7.86991389
8.73117888 2.24468353 15.43102049
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.75918521 6.70951010 13.28604326
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67097875 9.20487142 13.84734329
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83539178 8.37816692 12.16707166
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97889304 5.22080563 15.92508918
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65660402 1.95958499 13.02814620
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00987920 4.17011692 13.72326070
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88392534 4.24279639 12.04829215
7.39454778 0.94837900 8.42524291
6.50815883 0.94570506 15.23227458
4.95316668 1.81031556 7.91203006
3.82760476 1.45905660 15.49638864
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.22197785 7.00149582 13.69860423
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64882983 9.53630391 13.90526214
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75914581 8.82815601 12.16036244
7.56425203 6.05951942 8.42406333
6.55274786 5.61646361 15.12979956
5.06937091 6.63853286 7.82523894
4.12620989 5.70366865 15.93094633
5.55547450 3.34060742 16.15470504
5.25866845 2.55533878 13.58942703
8.06411333 7.56390241 16.35508011
1.18799388 3.56617254 15.77954870
1.76692975 6.29058444 14.83133959
6.07089640 5.28296358 17.78798895
3.72594490 6.63150506 18.63506310
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
6.00412287 2.18794995 13.06244315
0.78367846 0.12143284 14.51058490
7.48278094 8.33801798 16.27385494
1.46411331 2.62799575 15.83085508
1.25482383 5.94195440 15.58239212
7.03005243 5.21567690 17.94059896
4.57609608 6.14970769 18.72234784
3.58560281 6.64423154 17.66145511
--------------------------------------------------------------------------------------------------------
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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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 1343
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) : 0.4233115E+04 (-0.2386470E+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 = 45960.27597754
-Hartree energ DENC = -76065.88754640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91820231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00721495
eigenvalues EBANDS = -1934.25865896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.11510584 eV
energy without entropy = 4233.10789090 energy(sigma->0) = 4233.11270086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663577E+04 (-0.4562426E+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 = 45960.27597754
-Hartree energ DENC = -76065.88754640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91820231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02164145
eigenvalues EBANDS = -6597.84992418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.46173288 eV
energy without entropy = -430.48337433 energy(sigma->0) = -430.46894670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128531E+03 (-0.5106471E+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 = 45960.27597754
-Hartree energ DENC = -76065.88754640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91820231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01179446
eigenvalues EBANDS = -7110.69317608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.31483176 eV
energy without entropy = -943.32662623 energy(sigma->0) = -943.31876325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220022E+02 (-0.1215492E+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 = 45960.27597754
-Hartree energ DENC = -76065.88754640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91820231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175867
eigenvalues EBANDS = -7122.89336028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51505175 eV
energy without entropy = -955.52681042 energy(sigma->0) = -955.51897131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4006192E+00 (-0.4000741E+00)
number of electron 559.9999787 magnetization
augmentation part 51.8834718 magnetization
Broyden mixing:
rms(total) = 0.81232E+01 rms(broyden)= 0.81176E+01
rms(prec ) = 0.84347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -76065.88754640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91820231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175204
eigenvalues EBANDS = -7123.29397285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91567095 eV
energy without entropy = -955.92742299 energy(sigma->0) = -955.91958830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080155E+03 (-0.4706546E+02)
number of electron 559.9999824 magnetization
augmentation part 42.2420795 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77369.14356302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85822690
PAW double counting = 45909.44414303 -45512.80460281
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.25916292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.90021448 eV
energy without entropy = -847.91181030 energy(sigma->0) = -847.90407975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4601251E+00 (-0.1441996E+01)
number of electron 559.9999825 magnetization
augmentation part 41.5636867 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77576.27048208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00478004
PAW double counting = 65569.45317037 -65172.48247012
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.14983201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.44008943 eV
energy without entropy = -847.45168527 energy(sigma->0) = -847.44395471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3345904E+00 (-0.9597295E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7761527 magnetization
Broyden mixing:
rms(total) = 0.59296E+00 rms(broyden)= 0.59294E+00
rms(prec ) = 0.61021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0861 1.0861 2.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77672.26713660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97079758
PAW double counting = 75609.11677850 -75212.20448160
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5483.72620127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10549902 eV
energy without entropy = -847.11709486 energy(sigma->0) = -847.10936430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4597120E-01 (-0.4084993E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7021123 magnetization
Broyden mixing:
rms(total) = 0.85504E-01 rms(broyden)= 0.85459E-01
rms(prec ) = 0.96046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.5221 1.0369 1.0369 1.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77795.09728181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86408997
PAW double counting = 83438.09398748 -83041.75439996
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.17066789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05952782 eV
energy without entropy = -847.07112367 energy(sigma->0) = -847.06339310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7158617E-02 (-0.7310091E-02)
number of electron 559.9999824 magnetization
augmentation part 41.6586107 magnetization
Broyden mixing:
rms(total) = 0.59705E-01 rms(broyden)= 0.59676E-01
rms(prec ) = 0.67830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
2.5544 1.6462 1.0251 1.0251 0.6494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77818.01449179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42691480
PAW double counting = 83018.19467220 -82621.82011550
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.85841052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06668644 eV
energy without entropy = -847.07828229 energy(sigma->0) = -847.07055172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1457650E-03 (-0.6653501E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6721413 magnetization
Broyden mixing:
rms(total) = 0.34105E-01 rms(broyden)= 0.34102E-01
rms(prec ) = 0.42839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.5029 2.2419 1.0329 1.0329 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77828.27259770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52685008
PAW double counting = 82809.51243049 -82413.05737054
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.78088891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06683220 eV
energy without entropy = -847.07842805 energy(sigma->0) = -847.07069749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1636978E-02 (-0.7058887E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6724063 magnetization
Broyden mixing:
rms(total) = 0.11835E-01 rms(broyden)= 0.11823E-01
rms(prec ) = 0.20868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.9496 2.5215 1.1463 1.1463 0.9062 0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77844.97775550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66915624
PAW double counting = 82482.38725402 -82085.86565994
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.28620838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06846918 eV
energy without entropy = -847.08006503 energy(sigma->0) = -847.07233446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3548191E-02 (-0.4468473E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6776048 magnetization
Broyden mixing:
rms(total) = 0.13536E-01 rms(broyden)= 0.13530E-01
rms(prec ) = 0.17619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1310 2.5414 1.1344 1.1344 1.1486 1.1486 0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77857.33271167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73846706
PAW double counting = 82381.49681851 -81984.92567224
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.05366341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07201737 eV
energy without entropy = -847.08361322 energy(sigma->0) = -847.07588266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4160985E-02 (-0.2930897E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6773791 magnetization
Broyden mixing:
rms(total) = 0.94786E-02 rms(broyden)= 0.94702E-02
rms(prec ) = 0.12293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
3.4421 2.4689 2.1053 1.1373 1.1373 0.9033 1.0377 1.0164 1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77864.45884491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76269275
PAW double counting = 82430.09899741 -82033.52668344
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.95708454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07617836 eV
energy without entropy = -847.08777421 energy(sigma->0) = -847.08004364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4720429E-02 (-0.1160058E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6748710 magnetization
Broyden mixing:
rms(total) = 0.34630E-02 rms(broyden)= 0.34566E-02
rms(prec ) = 0.54122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
4.7853 2.7567 2.4934 1.0902 1.0902 1.0735 1.0735 0.9133 0.9133 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77872.41522803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79771351
PAW double counting = 82524.23000770 -82127.66682270
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.03131364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08089879 eV
energy without entropy = -847.09249463 energy(sigma->0) = -847.08476407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2406565E-02 (-0.4269847E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6738073 magnetization
Broyden mixing:
rms(total) = 0.37578E-02 rms(broyden)= 0.37565E-02
rms(prec ) = 0.44261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
5.3239 2.8333 2.4699 1.0397 1.0397 1.2374 1.0173 1.0173 1.1081 0.8601
0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77876.78026907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80230891
PAW double counting = 82545.77806593 -82149.21862373
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.66953177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08330535 eV
energy without entropy = -847.09490120 energy(sigma->0) = -847.08717063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1070992E-02 (-0.2218626E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6739169 magnetization
Broyden mixing:
rms(total) = 0.25795E-02 rms(broyden)= 0.25776E-02
rms(prec ) = 0.30450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
5.6171 2.8209 2.4614 1.0071 1.0071 1.2298 1.2298 1.3283 1.0519 1.0519
0.8492 0.8492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77877.89227683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79675594
PAW double counting = 82529.71740297 -82133.15877389
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.55222891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08437634 eV
energy without entropy = -847.09597219 energy(sigma->0) = -847.08824163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6841592E-03 (-0.3122141E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6742171 magnetization
Broyden mixing:
rms(total) = 0.13808E-02 rms(broyden)= 0.13805E-02
rms(prec ) = 0.17623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8553
6.7794 3.1805 2.4982 2.4982 0.9695 0.9695 1.1726 1.1726 0.8703 1.0262
1.0262 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77878.55485133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79380987
PAW double counting = 82519.41804258 -82122.85982944
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.88697656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08506050 eV
energy without entropy = -847.09665635 energy(sigma->0) = -847.08892579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5799214E-03 (-0.4099226E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6745347 magnetization
Broyden mixing:
rms(total) = 0.71044E-03 rms(broyden)= 0.70968E-03
rms(prec ) = 0.86811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
7.0623 3.4077 2.6038 2.4852 0.9885 0.9885 1.2137 1.2137 1.0240 1.0240
0.8674 0.8674 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77879.28687320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79110201
PAW double counting = 82512.23920013 -82115.68179747
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.15201628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08564042 eV
energy without entropy = -847.09723627 energy(sigma->0) = -847.08950571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1062431E-03 (-0.3097547E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6742757 magnetization
Broyden mixing:
rms(total) = 0.64433E-03 rms(broyden)= 0.64320E-03
rms(prec ) = 0.72441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8148
7.3157 3.5599 2.8045 2.4816 1.2399 1.2399 0.9840 0.9840 1.1698 1.0925
0.9300 0.9300 0.9427 0.8442 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77879.45440118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79379831
PAW double counting = 82513.80497149 -82117.24748512
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.98737454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08574667 eV
energy without entropy = -847.09734252 energy(sigma->0) = -847.08961195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3873204E-04 (-0.3347802E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6744124 magnetization
Broyden mixing:
rms(total) = 0.57132E-03 rms(broyden)= 0.57128E-03
rms(prec ) = 0.62011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8206
7.3927 3.7602 2.8108 2.4510 1.6866 1.2028 1.2028 1.0500 1.0500 0.8630
0.8840 0.8840 0.9677 0.9677 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77879.51083032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79366084
PAW double counting = 82513.01969717 -82116.46111987
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.93193761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08578540 eV
energy without entropy = -847.09738125 energy(sigma->0) = -847.08965068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2087202E-04 (-0.1993577E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6744551 magnetization
Broyden mixing:
rms(total) = 0.26965E-03 rms(broyden)= 0.26956E-03
rms(prec ) = 0.30556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
7.7918 4.6706 2.9383 2.5008 2.2452 0.9896 0.9896 1.1888 1.1888 0.9856
0.9856 1.0216 1.0216 1.0688 1.0090 0.8536 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77879.55884436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79418260
PAW double counting = 82515.38247838 -82118.82333029
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.88503698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08580627 eV
energy without entropy = -847.09740212 energy(sigma->0) = -847.08967155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9271193E-05 (-0.1649294E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6744551 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.27597754
-Hartree energ DENC = -77879.62545758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79503973
PAW double counting = 82516.01053399 -82119.45111693
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.81955914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08581554 eV
energy without entropy = -847.09741139 energy(sigma->0) = -847.08968083
--------------------------------------------------------------------------------------------------------
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 -90.3289 2 -90.3090 3 -90.2487 4 -89.9506 5 -90.0958
6 -90.2235 7 -90.4448 8 -90.1924 9 -90.2490 10 -90.2329
11 -89.9218 12 -90.4673 13 -90.2103 14 -90.3888 15 -90.4700
16 -90.2909 17 -91.2238 18 -89.9654 19 -90.4164 20 -90.1952
21 -90.5010 22 -90.2550 23 -90.1796 24 -90.7144 25 -89.9432
26 -90.5977 27 -90.1884 28 -91.2101 29 -90.8266 30 -90.7016
31 -90.5698 32 -75.4344 33 -76.3478 34 -76.1575 35 -76.0233
36 -76.4490 37 -76.1440 38 -76.1485 39 -75.9559 40 -76.0608
41 -76.2613 42 -76.0694 43 -75.7322 44 -76.2091 45 -76.3402
46 -76.2114 47 -76.8009 48 -75.4635 49 -75.9946 50 -76.1075
51 -76.1754 52 -76.4141 53 -76.2135 54 -76.1649 55 -76.2189
56 -76.0478 57 -76.3591 58 -76.0485 59 -76.3648 60 -76.1300
61 -76.0809 62 -76.5660 63 -75.4646 64 -76.5273 65 -76.1394
66 -76.9687 67 -76.5027 68 -76.4464 69 -76.1229 70 -76.6473
71 -76.0716 72 -76.3992 73 -76.0563 74 -76.5758 75 -76.2855
76 -76.8267 77 -76.3011 78 -76.4055 79 -75.4907 80 -76.1272
81 -76.0929 82 -76.5471 83 -76.4833 84 -76.2580 85 -76.1664
86 -76.9809 87 -76.0465 88 -76.5581 89 -76.0380 90 -76.5118
91 -76.1898 92 -76.3390 93 -76.1988 94 -76.3702 95 -76.6334
96 -76.5874 97 -76.3581 98 -76.4033 99 -76.0408 100 -76.4808
101 -74.5567 102 -38.9221 103 -40.6568 104 -38.9575 105 -40.6064
106 -38.9375 107 -40.7067 108 -38.9657 109 -40.6837 110 -40.4979
111 -40.3463 112 -40.6106 113 -40.2816 114 -40.1385 115 -40.7115
116 -38.4695 117 -38.5017
E-fermi : -1.0966 XC(G=0): -6.1462 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1200 2.00000
259 -3.0983 2.00000
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262 -3.0607 2.00000
263 -3.0364 2.00000
264 -3.0150 2.00000
265 -3.0016 2.00000
266 -2.9757 2.00000
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268 -2.9396 2.00000
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270 -2.8499 2.00000
271 -2.8157 2.00000
272 -2.7500 2.00000
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275 -2.6639 2.00000
276 -2.5574 2.00000
277 -2.5005 2.00000
278 -2.4748 2.00000
279 -2.4224 2.00000
280 -1.2650 1.99999
281 2.5231 -0.00000
282 3.1358 -0.00000
283 3.6191 -0.00000
284 4.0233 -0.00000
285 4.3401 0.00000
286 4.4719 0.00000
287 4.5035 0.00000
288 4.5516 0.00000
289 4.6068 0.00000
290 4.8269 0.00000
291 4.8362 0.00000
292 5.1104 0.00000
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294 5.1858 0.00000
295 5.2343 0.00000
296 5.2827 0.00000
297 5.3399 0.00000
298 5.3858 0.00000
299 5.4558 0.00000
300 5.4846 0.00000
301 5.5981 0.00000
302 5.6200 0.00000
303 5.7073 0.00000
304 5.7142 0.00000
305 5.8470 0.00000
306 5.9038 0.00000
307 5.9747 0.00000
308 6.0075 0.00000
309 6.0771 0.00000
310 6.1150 0.00000
311 6.1903 0.00000
312 6.2173 0.00000
313 6.2359 0.00000
314 6.2478 0.00000
315 6.3236 0.00000
316 6.3447 0.00000
317 6.3559 0.00000
318 6.4090 0.00000
319 6.4450 0.00000
320 6.5100 0.00000
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322 6.5527 0.00000
323 6.5777 0.00000
324 6.5910 0.00000
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335 6.8915 0.00000
336 6.9251 0.00000
337 6.9755 0.00000
338 7.0198 0.00000
339 7.0370 0.00000
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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -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
13.354 -7.077 0.200 0.018 0.074 -0.082 -0.008 -0.033
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0.074 -0.041 -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 0.665
------------------------ 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 57596.63654 57541.38178-69177.93084 -94.83346 443.24474 -174.63817
Hartree 67526.58726 67231.57595-56878.41771 -7.93253 470.78410 -114.46480
E(xc) -2610.89583 -2609.44752 -2611.04374 0.56256 -0.13743 -0.42685
Local ************************118151.16327 107.46558 -933.31156 256.95979
n-local -800.22799 -794.91533 -780.93305 -10.76878 -4.45346 0.54770
augment 335.27199 332.06042 329.78837 0.95362 1.66437 1.96716
Kinetic 10529.61376 10478.20191 10441.89613 12.56737 25.41203 27.86850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1267293 -24.1968068 -41.8803729 8.0143645 3.2027887 -2.1866773
in kB -13.0556252 -17.4275477 -30.1639883 5.7722790 2.3067818 -1.5749361
external PRESSURE = -20.2157204 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
-----------------------------------------------------------------------------------------------
0.475E+01 0.111E+02 0.734E+02 -.427E+01 -.103E+02 -.733E+02 -.454E+00 -.754E+00 -.260E-01 -.376E-04 -.115E-03 -.254E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.761E+01 -.231E+03 0.807E-01 -.258E+00 -.301E+00 -.872E-05 -.412E-04 0.180E-03
0.459E+02 0.563E+02 -.456E+03 -.457E+02 -.574E+02 0.456E+03 -.219E+00 0.110E+01 0.851E-01 0.475E-04 -.267E-03 0.424E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.304E-04 -.290E-04 0.131E-03
0.172E+02 -.660E+00 -.779E+02 -.145E+02 0.199E+01 0.784E+02 -.274E+01 -.785E+00 -.101E+01 -.904E-04 -.432E-04 -.448E-03
0.817E+01 0.274E+00 0.375E+03 -.799E+01 -.915E-01 -.375E+03 -.184E+00 -.167E+00 0.296E+00 -.417E-04 -.550E-04 0.398E-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 0.591E-05 -.424E-04 -.291E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.597E-05 -.566E-04 -.364E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.187E-04 -.158E-04 -.816E-06
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.876E-05 0.700E-04 -.127E-03
-.343E+02 0.374E+02 -.269E+02 0.401E+02 -.402E+02 0.226E+02 -.581E+01 0.283E+01 0.435E+01 0.577E-05 -.505E-04 0.417E-05
0.452E+02 0.547E+02 -.970E+02 -.510E+02 -.594E+02 0.937E+02 0.581E+01 0.466E+01 0.328E+01 -.174E-04 -.111E-03 0.572E-04
0.462E+02 -.767E+02 -.146E+03 -.511E+02 0.833E+02 0.146E+03 0.489E+01 -.671E+01 0.428E+00 -.946E-04 -.269E-04 0.146E-03
-.250E+02 0.750E+02 -.163E+03 0.275E+02 -.828E+02 0.164E+03 -.248E+01 0.775E+01 -.546E+00 0.479E-04 -.342E-04 0.268E-03
0.355E+02 -.228E+00 -.198E+03 -.399E+02 -.260E+01 0.204E+03 0.452E+01 0.281E+01 -.634E+01 -.102E-04 0.444E-04 0.353E-03
-.905E+02 0.557E+01 -.161E+03 0.985E+02 -.599E+01 0.162E+03 -.810E+01 0.489E+00 -.155E+01 -.549E-04 0.728E-04 0.151E-03
-.524E+02 0.232E+02 -.131E+03 0.592E+02 -.269E+02 0.132E+03 -.698E+01 0.392E+01 -.948E+00 -.159E-03 0.825E-04 0.140E-03
0.323E+02 -.273E+02 -.614E+02 -.336E+02 0.275E+02 0.540E+02 0.133E+01 -.205E+00 0.785E+01 -.679E-04 0.723E-04 0.308E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.231E+02 0.103E+03 0.178E-12 -.156E-12 0.142E-13 0.136E+03 0.232E+02 -.103E+03 -.629E-03 0.961E-03 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.027561 0.084638 0.044023
3.64319 1.18663 7.19093 -0.076026 -0.052199 -0.088866
2.93935 0.84958 14.25087 -0.024436 0.008122 -0.031408
0.98016 3.85214 3.50165 -0.002562 -0.024103 -0.040093
0.91191 3.70066 10.83196 0.016516 0.543481 -0.519637
3.42637 3.59238 5.35134 -0.005924 0.014990 -0.093635
3.36746 3.36131 12.56349 0.008369 0.051359 0.066381
1.25716 6.12920 8.94385 -0.103923 -0.209634 0.222449
3.70061 6.06168 7.17946 -0.040857 -0.000658 0.031516
3.26434 5.73422 14.51278 -0.071354 0.068484 -0.092534
1.10768 8.70983 3.42919 -0.002144 -0.006695 -0.051089
0.86185 8.51466 10.85531 0.489760 -0.274317 0.032156
3.50580 8.47334 5.34819 -0.025063 -0.027759 -0.096954
3.38548 8.15592 12.63948 0.011687 -0.091992 0.057341
6.08976 1.66641 9.05526 0.027350 -0.051876 -0.234042
8.47391 0.94253 7.21552 0.069671 -0.038499 -0.124716
7.93592 1.18606 14.44923 0.029526 -0.029510 -0.059022
5.81565 3.57445 3.47499 0.049819 -0.007519 -0.025237
5.84833 4.11701 10.79491 -0.266712 0.863033 -0.215705
8.25403 3.36542 5.37144 0.011572 0.064163 -0.100780
8.17693 3.44183 12.55445 0.007391 -0.010967 -0.009943
6.16166 6.59339 9.01815 -0.054839 -0.082097 0.096289
8.53625 5.87040 7.14229 0.062045 0.021267 0.011259
7.98525 6.38622 15.22206 0.047824 -0.024534 -0.115953
5.88685 8.45173 3.45303 0.041271 0.001504 -0.013177
5.75108 8.99104 10.84739 0.376182 -0.647559 0.562708
8.35242 8.26439 5.29994 0.009024 0.012191 -0.123691
8.20914 8.34414 12.75475 -0.007086 -0.005143 -0.038254
9.40999 3.76363 15.25215 0.072015 -0.029881 0.021921
5.29101 2.08407 15.17547 -0.068566 -0.050291 -0.072259
5.56200 4.97342 16.25973 -0.067219 0.105437 -0.208346
0.69799 0.14651 2.41642 -0.012469 -0.017282 0.024741
0.79461 0.27824 10.26788 -0.100783 -0.027023 0.007714
2.93808 2.34424 6.28344 0.006211 0.004235 0.041345
2.91440 1.81171 12.92514 -0.046329 -0.046431 0.001926
1.50512 2.61629 2.51596 0.002463 0.039279 0.015081
1.52236 2.69321 9.71735 -0.028231 -0.162628 -0.058809
4.07524 4.76882 6.27120 0.021449 -0.067893 -0.002704
3.51575 4.24014 13.94328 -0.025861 -0.087710 -0.127517
4.53334 3.00847 4.30796 0.030564 -0.021483 0.016357
4.37021 3.65170 11.25589 -0.482865 -0.658513 1.182404
2.17067 4.24195 4.54961 -0.035841 0.020084 0.024684
1.94116 3.96714 12.02664 -0.034719 0.005502 -0.048853
2.60550 0.68284 8.34240 0.018395 -0.004641 -0.006476
1.46775 0.68040 14.92848 -0.009925 -0.010994 -0.019284
0.13701 1.40821 7.86991 -0.030050 0.025125 -0.012091
8.73118 2.24468 15.43102 0.008884 0.023073 0.023597
0.49536 5.06854 2.56549 -0.005869 -0.018708 0.027939
0.69133 5.13438 10.09884 -0.285686 0.160644 -0.466861
3.00486 7.23003 6.27931 -0.012840 0.047824 -0.002554
3.75919 6.70951 13.28604 -0.014896 0.094342 -0.086495
1.61609 7.42942 2.49391 0.004148 0.005790 0.026936
1.40408 7.58213 9.65039 -0.049434 0.128795 0.005839
4.11017 9.66701 6.28089 0.020222 -0.021414 0.030248
3.67098 9.20487 13.84734 -0.009362 0.030812 -0.004364
4.64460 7.88531 4.34328 0.010753 0.003704 0.038394
4.28641 8.47814 11.32577 0.152289 -0.102021 0.023852
2.27596 9.10900 4.49739 -0.010743 0.024583 0.040156
1.83539 8.37817 12.16707 -0.034779 -0.057450 -0.037890
2.70045 5.62431 8.39224 0.064669 0.017926 -0.064623
0.28041 6.25708 7.65577 -0.013952 0.060997 -0.076854
8.97889 5.22081 15.92509 -0.045874 0.053205 0.005006
5.43753 9.62382 2.44379 0.011097 -0.012552 0.018066
5.60880 0.78033 10.33861 0.066616 -0.056328 0.252289
7.96584 1.89758 6.00423 -0.025115 0.021068 0.046715
7.65660 1.95958 13.02815 0.012570 0.011709 0.030250
6.33914 2.30596 2.53196 -0.011629 0.025583 0.011119
6.42018 3.16217 9.60558 0.083526 -0.052357 0.203622
8.56655 4.33340 6.63840 -0.011351 -0.086544 -0.027405
9.00988 4.17012 13.72326 0.034565 0.003111 -0.003913
9.50238 3.20729 4.35038 0.047902 -0.033388 0.008249
9.22310 3.17975 11.40751 1.109226 -0.320239 -1.732791
6.98005 3.94776 4.55312 -0.040109 0.011721 0.020069
6.88393 4.24280 12.04829 -0.004832 0.013819 -0.000742
7.39455 0.94838 8.42524 -0.093396 0.026039 0.088362
6.50816 0.94571 15.23227 -0.042792 -0.010813 -0.014370
4.95317 1.81032 7.91203 0.079897 0.017084 0.096712
3.82760 1.45906 15.49639 0.116318 0.088639 -0.017425
5.40081 4.76328 2.47208 -0.007019 -0.004241 -0.003505
5.72889 5.64051 10.25825 -0.197509 0.058616 -0.329148
8.05086 6.77733 5.88571 -0.033166 0.038526 0.011472
8.22198 7.00150 13.69860 0.024949 -0.073408 0.120133
6.37924 7.16884 2.51406 0.011047 0.019288 0.019106
6.31915 8.09314 9.62248 -0.009036 0.126505 -0.045233
8.66875 9.20291 6.59193 0.012026 -0.019222 0.027872
8.64883 9.53630 13.90526 0.017496 0.045902 0.010017
9.59971 8.13111 4.27945 0.059279 -0.028109 0.026100
9.12757 8.07245 11.38136 -0.633020 0.491173 1.576631
7.08244 8.86113 4.48485 -0.048808 0.037888 0.006463
6.75915 8.82816 12.16036 0.036922 -0.004163 0.024722
7.56425 6.05952 8.42406 -0.024863 -0.006588 0.003156
6.55275 5.61646 15.12980 -0.011674 -0.072693 -0.063788
5.06937 6.63853 7.82524 0.013494 0.021330 -0.039154
4.12621 5.70367 15.93095 0.115367 -0.032662 0.077327
5.55547 3.34061 16.15471 0.082699 -0.015833 -0.050381
5.25867 2.55534 13.58943 0.004533 -0.110386 0.000143
8.06411 7.56390 16.35508 -0.021748 -0.050962 -0.013492
1.18799 3.56617 15.77955 -0.007821 -0.023079 -0.018225
1.76693 6.29058 14.83134 -0.047559 0.024186 0.038828
6.07090 5.28296 17.78799 -0.109879 0.176171 -0.038829
3.72594 6.63151 18.63506 -0.043708 0.038647 -0.148576
1.00570 1.09031 2.51267 0.003385 -0.016330 -0.014441
1.94674 2.90037 1.69924 0.007639 -0.015635 -0.006543
0.93543 5.96285 2.56643 0.010593 0.011720 -0.012883
2.04724 7.67811 1.65985 0.000478 -0.016785 0.000427
5.77267 0.81621 2.53088 0.002970 -0.015528 -0.028908
6.71537 2.57148 1.67677 0.000228 -0.012350 0.001726
5.77530 5.68547 2.53725 0.013514 0.018798 -0.012413
6.76885 7.42156 1.66092 0.003749 -0.019686 0.002503
6.00412 2.18795 13.06244 -0.012750 -0.013752 -0.031933
0.78368 0.12143 14.51058 -0.018885 -0.011674 -0.001797
7.48278 8.33802 16.27385 -0.005413 -0.019126 -0.012067
1.46411 2.62800 15.83086 0.006312 0.005250 -0.002662
1.25482 5.94195 15.58239 0.129050 -0.022517 0.091990
7.03005 5.21568 17.94060 -0.088899 0.067990 0.072056
4.57610 6.14971 18.72235 -0.193359 0.183083 0.002003
3.58560 6.64423 17.66146 0.036478 -0.022060 0.470954
-----------------------------------------------------------------------------------
total drift: 0.059174 0.083242 0.017155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0858155429 eV
energy without entropy= -847.0974113906 energy(sigma->0) = -847.08968083
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.528 2.147
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.967 0.491 2.080
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.108
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.467 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.946
29 0.624 0.959 0.476 2.059
30 0.628 0.976 0.493 2.097
31 0.624 0.969 0.489 2.083
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
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 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 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 2.985 0.005 4.224
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 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 2.998 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 2.968 0.008 4.220
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 2.974 0.005 4.208
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 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.970 0.006 4.213
95 1.233 2.994 0.005 4.232
96 1.244 2.984 0.010 4.239
97 1.243 2.956 0.011 4.209
98 1.245 2.958 0.011 4.214
99 1.242 2.965 0.010 4.217
100 1.240 2.965 0.010 4.215
101 1.249 2.930 0.015 4.194
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 0.148 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 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.160
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.12 239.31 16.12 363.55
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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): 1025.163
User time (sec): 833.634
System time (sec): 191.529
Elapsed time (sec): 1026.363
Maximum memory used (kb): 944796.
Average memory used (kb): N/A
Minor page faults: 296571
Major page faults: 0
Voluntary context switches: 22684