iterations/neb0_image02_iter53_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 13:56:51
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- 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 0.335 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 0.539- 51 1.62 57 1.62 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 0.814 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 0.820 0.655 0.650- 92 1.63 97 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 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 0.571 0.510 0.694- 92 1.63 95 1.64 94 1.64 100 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 1.66
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 0.230 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 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.859 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 0.435 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 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
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 0.673 0.576 0.645- 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 0.571 0.343 0.689- 30 1.62 31 1.64
96 0.540 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.646 0.633- 114 0.97 10 1.63
100 0.623 0.544 0.759- 115 0.97 31 1.64
101 0.382 0.681 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 0.270 0.676- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.721 0.536 0.766- 100 0.97
116 0.470 0.632 0.799- 101 0.98
117 0.369 0.681 0.754- 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
0.301509710 0.087234960 0.608249630
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345635190 0.344912880 0.536211620
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334515980 0.588882620 0.619278500
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347568920 0.836844280 0.539495540
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814486670 0.121714600 0.616709590
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839214860 0.353350530 0.535876650
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819688030 0.655181560 0.649632980
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842507680 0.856222830 0.544459850
0.965887350 0.386375760 0.651047790
0.543031740 0.213595600 0.647640400
0.570569100 0.510488070 0.693559750
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298751370 0.185811350 0.551657160
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360701490 0.435108030 0.594986710
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199161420 0.407196440 0.513306650
0.267386660 0.070075480 0.356091680
0.150416960 0.069827210 0.637123020
0.014060210 0.144516440 0.335923740
0.895984150 0.230459350 0.658748720
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386300620 0.688834100 0.567023980
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376659740 0.944717390 0.591041580
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188313770 0.858963540 0.519247100
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921673580 0.536001490 0.679737760
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785838540 0.201282830 0.556147670
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924898780 0.427922890 0.585742000
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706443140 0.435498850 0.514280050
0.758857240 0.097326340 0.359627710
0.667728720 0.096831050 0.650076250
0.508313220 0.185781620 0.337721450
0.393065600 0.150031990 0.661327860
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844290690 0.718424320 0.584836860
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887762630 0.978827960 0.593519680
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693750610 0.906022060 0.519093230
0.776272950 0.621851440 0.359577360
0.672795290 0.575615110 0.645386560
0.520238550 0.681272050 0.334016810
0.423494470 0.585392880 0.679769310
0.570933020 0.342660790 0.689388300
0.539558230 0.261409460 0.579949180
0.827382540 0.775810140 0.697996850
0.122077470 0.365827890 0.673464050
0.181062670 0.646243770 0.633314920
0.622567720 0.543567560 0.758914130
0.382497860 0.680542830 0.795562540
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
0.616246660 0.224339150 0.557403820
0.080137110 0.012393620 0.619351030
0.768034500 0.855427360 0.694618870
0.150347830 0.269514590 0.675693550
0.129984110 0.609425400 0.665561620
0.720891920 0.536009300 0.765862360
0.470259310 0.631543480 0.799460570
0.368807610 0.680900640 0.754377740
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
0.30150971 0.08723496 0.60824963
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34563519 0.34491288 0.53621162
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33451598 0.58888262 0.61927850
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34756892 0.83684428 0.53949554
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81448667 0.12171460 0.61670959
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83921486 0.35335053 0.53587665
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81968803 0.65518156 0.64963298
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84250768 0.85622283 0.54445985
0.96588735 0.38637576 0.65104779
0.54303174 0.21359560 0.64764040
0.57056910 0.51048807 0.69355975
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29875137 0.18581135 0.55165716
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36070149 0.43510803 0.59498671
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19916142 0.40719644 0.51330665
0.26738666 0.07007548 0.35609168
0.15041696 0.06982721 0.63712302
0.01406021 0.14451644 0.33592374
0.89598415 0.23045935 0.65874872
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38630062 0.68883410 0.56702398
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37665974 0.94471739 0.59104158
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18831377 0.85896354 0.51924710
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92167358 0.53600149 0.67973776
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78583854 0.20128283 0.55614767
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92489878 0.42792289 0.58574200
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70644314 0.43549885 0.51428005
0.75885724 0.09732634 0.35962771
0.66772872 0.09683105 0.65007625
0.50831322 0.18578162 0.33772145
0.39306560 0.15003199 0.66132786
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84429069 0.71842432 0.58483686
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88776263 0.97882796 0.59351968
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69375061 0.90602206 0.51909323
0.77627295 0.62185144 0.35957736
0.67279529 0.57561511 0.64538656
0.52023855 0.68127205 0.33401681
0.42349447 0.58539288 0.67976931
0.57093302 0.34266079 0.68938830
0.53955823 0.26140946 0.57994918
0.82738254 0.77581014 0.69799685
0.12207747 0.36582789 0.67346405
0.18106267 0.64624377 0.63331492
0.62256772 0.54356756 0.75891413
0.38249786 0.68054283 0.79556254
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
0.61624666 0.22433915 0.55740382
0.08013711 0.01239362 0.61935103
0.76803450 0.85542736 0.69461887
0.15034783 0.26951459 0.67569355
0.12998411 0.60942540 0.66556162
0.72089192 0.53600930 0.76586236
0.47025931 0.63154348 0.79946057
0.36880761 0.68090064 0.75437774
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93800710 0.85004537 14.24987769
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36797989 3.36094147 12.56219425
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25963075 5.73826069 14.50825853
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38682278 8.15447845 12.63912887
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93661875 1.18602601 14.44807493
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17757814 3.44316064 12.55434668
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98730246 6.38429878 15.21939357
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20966444 8.34330925 12.75543114
9.41191542 3.76496905 15.25253929
5.29147504 2.08134388 15.17271205
5.55980789 4.97435911 16.24849588
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91112895 1.81060525 12.92404741
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51479074 4.23983188 13.93915825
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94069261 3.96785241 12.02558394
2.60550118 0.68283790 8.34240193
1.46571099 0.68041868 14.92631423
0.13700719 1.40821444 7.86991389
8.73075627 2.24566965 15.43295421
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76423686 6.71221990 13.28405636
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67029304 9.20562856 13.84673300
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83498964 8.37001560 12.16475490
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98108230 5.22297004 15.92467873
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65746220 1.96136431 13.02924965
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01250968 4.16981758 13.72257614
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88380802 4.24364015 12.04838844
7.39454778 0.94837900 8.42524291
6.50656232 0.94355274 15.22977836
4.95316668 1.81031556 7.91203006
3.83015699 1.46195972 15.49337748
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.22703866 7.00055647 13.70137081
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65064315 9.53801287 13.90478914
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76012794 8.82856888 12.16115008
7.56425203 6.05951942 8.42406333
6.55593260 5.60897783 15.11990980
5.06937091 6.63853286 7.82523894
4.12666563 5.70425555 15.92541787
5.56335405 3.33899639 16.15076849
5.25762805 2.54725743 13.58686381
8.06228023 7.55974226 16.35244684
1.18956193 3.56474403 15.77770025
1.76433260 6.29720609 14.83709928
6.06649909 5.29669625 17.77959739
3.72718155 6.63142711 18.63818461
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
6.00490465 2.18603247 13.05867833
0.78088164 0.12076740 14.50995774
7.48397394 8.33555793 16.27330861
1.46503737 2.62623641 15.82993227
1.26660676 5.93843611 15.59256465
7.02460155 5.22304614 17.94237829
4.58235720 6.15396176 18.72950641
3.59377937 6.63491372 17.67332029
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1345
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) : 0.4233330E+04 (-0.2386501E+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 = 45998.67815288
-Hartree energ DENC = -76103.91596155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93493340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00834578
eigenvalues EBANDS = -1934.43544454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.32994238 eV
energy without entropy = 4233.32159660 energy(sigma->0) = 4233.32716045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663800E+04 (-0.4562572E+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 = 45998.67815288
-Hartree energ DENC = -76103.91596155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93493340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02230212
eigenvalues EBANDS = -6598.24908615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.46974289 eV
energy without entropy = -430.49204501 energy(sigma->0) = -430.47717693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128694E+03 (-0.5106623E+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 = 45998.67815288
-Hartree energ DENC = -76103.91596155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93493340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01199508
eigenvalues EBANDS = -7111.10813651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.33910029 eV
energy without entropy = -943.35109537 energy(sigma->0) = -943.34309865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220407E+02 (-0.1215943E+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 = 45998.67815288
-Hartree energ DENC = -76103.91596155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93493340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193597
eigenvalues EBANDS = -7123.31214313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54316603 eV
energy without entropy = -955.55510199 energy(sigma->0) = -955.54714468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3948021E+00 (-0.3942687E+00)
number of electron 559.9999806 magnetization
augmentation part 51.8848848 magnetization
Broyden mixing:
rms(total) = 0.81235E+01 rms(broyden)= 0.81179E+01
rms(prec ) = 0.84350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -76103.91596155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93493340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01192300
eigenvalues EBANDS = -7123.70693223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.93796809 eV
energy without entropy = -955.94989109 energy(sigma->0) = -955.94194242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080163E+03 (-0.4706466E+02)
number of electron 559.9999841 magnetization
augmentation part 42.2434755 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 = 45998.67815288
-Hartree energ DENC = -77407.17698444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87811444
PAW double counting = 45910.54079127 -45513.90355544
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.66699708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.92171156 eV
energy without entropy = -847.93330738 energy(sigma->0) = -847.92557683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4659668E+00 (-0.1436139E+01)
number of electron 559.9999842 magnetization
augmentation part 41.5659662 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77614.23078175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02590885
PAW double counting = 65570.67861144 -65173.71223527
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.62416776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.45574477 eV
energy without entropy = -847.46734061 energy(sigma->0) = -847.45961005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3339196E+00 (-0.9539978E-01)
number of electron 559.9999841 magnetization
augmentation part 41.7774439 magnetization
Broyden mixing:
rms(total) = 0.59264E+00 rms(broyden)= 0.59262E+00
rms(prec ) = 0.60987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0866 1.0866 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77710.29206895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00270590
PAW double counting = 75621.10696971 -75224.20086014
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.14549141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12182518 eV
energy without entropy = -847.13342102 energy(sigma->0) = -847.12569046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4552961E-01 (-0.4073092E-01)
number of electron 559.9999841 magnetization
augmentation part 41.7036879 magnetization
Broyden mixing:
rms(total) = 0.85576E-01 rms(broyden)= 0.85532E-01
rms(prec ) = 0.96061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5211 1.0379 1.0379 1.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77833.13308364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90071636
PAW double counting = 83454.51496161 -83058.18045329
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.58535633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07629557 eV
energy without entropy = -847.08789142 energy(sigma->0) = -847.08016085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7119786E-02 (-0.7252514E-02)
number of electron 559.9999841 magnetization
augmentation part 41.6600376 magnetization
Broyden mixing:
rms(total) = 0.59246E-01 rms(broyden)= 0.59216E-01
rms(prec ) = 0.67381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.5540 1.6644 1.0272 1.0272 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77855.99013982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45737815
PAW double counting = 83015.89661810 -82619.52644846
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.32774304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08341536 eV
energy without entropy = -847.09501120 energy(sigma->0) = -847.08728064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1618677E-03 (-0.6665170E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6736802 magnetization
Broyden mixing:
rms(total) = 0.33737E-01 rms(broyden)= 0.33734E-01
rms(prec ) = 0.42475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.5037 2.2387 1.0329 1.0329 1.0141 1.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77866.31588461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55847995
PAW double counting = 82806.53753496 -82410.08655839
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.18406885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08357723 eV
energy without entropy = -847.09517307 energy(sigma->0) = -847.08744251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1666030E-02 (-0.6996369E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6740469 magnetization
Broyden mixing:
rms(total) = 0.11825E-01 rms(broyden)= 0.11813E-01
rms(prec ) = 0.20844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.9501 2.5213 1.1460 1.1460 0.9000 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77882.79274731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69778172
PAW double counting = 82487.32040094 -82090.80455491
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.91304342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08524326 eV
energy without entropy = -847.09683910 energy(sigma->0) = -847.08910854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3573532E-02 (-0.4375918E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6792531 magnetization
Broyden mixing:
rms(total) = 0.13465E-01 rms(broyden)= 0.13459E-01
rms(prec ) = 0.17563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
3.1261 2.5413 1.1420 1.1420 1.1468 1.1468 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77895.12052970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76715801
PAW double counting = 82386.32724943 -81989.76204266
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.70757158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08881679 eV
energy without entropy = -847.10041264 energy(sigma->0) = -847.09268207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4189404E-02 (-0.2901282E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6790165 magnetization
Broyden mixing:
rms(total) = 0.93834E-02 rms(broyden)= 0.93751E-02
rms(prec ) = 0.12211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
3.4735 2.4720 2.1122 1.1324 1.1324 0.8993 1.0387 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77902.26631602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79150667
PAW double counting = 82436.12710897 -82039.56062139
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.59160413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09300619 eV
energy without entropy = -847.10460204 energy(sigma->0) = -847.09687147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4725222E-02 (-0.1145445E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6766159 magnetization
Broyden mixing:
rms(total) = 0.34083E-02 rms(broyden)= 0.34020E-02
rms(prec ) = 0.53524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
4.7900 2.7612 2.4922 1.0872 1.0872 1.0757 1.0757 0.9113 0.9113 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77910.26565303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82617890
PAW double counting = 82528.24130320 -82131.68328610
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.62319410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09773141 eV
energy without entropy = -847.10932726 energy(sigma->0) = -847.10159670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2394091E-02 (-0.4273547E-04)
number of electron 559.9999841 magnetization
augmentation part 41.6754938 magnetization
Broyden mixing:
rms(total) = 0.36908E-02 rms(broyden)= 0.36895E-02
rms(prec ) = 0.43613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
5.3357 2.8307 2.4693 1.0365 1.0365 1.2293 1.0188 1.0188 1.1078 0.8597
0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77914.55979308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83067137
PAW double counting = 82550.62251598 -82154.06853592
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.33190358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10012550 eV
energy without entropy = -847.11172135 energy(sigma->0) = -847.10399079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1079974E-02 (-0.2064163E-04)
number of electron 559.9999841 magnetization
augmentation part 41.6756037 magnetization
Broyden mixing:
rms(total) = 0.25014E-02 rms(broyden)= 0.24997E-02
rms(prec ) = 0.29688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
5.6333 2.8181 2.4589 1.3393 1.2575 1.2575 1.0025 1.0025 1.0529 1.0529
0.8578 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77915.69023382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82528139
PAW double counting = 82534.26373306 -82137.71050073
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.19640509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10120548 eV
energy without entropy = -847.11280133 energy(sigma->0) = -847.10507076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.6902227E-03 (-0.3019264E-05)
number of electron 559.9999841 magnetization
augmentation part 41.6759021 magnetization
Broyden mixing:
rms(total) = 0.13376E-02 rms(broyden)= 0.13374E-02
rms(prec ) = 0.17164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8590
6.8062 3.1904 2.5001 2.5001 0.9716 0.9716 1.1758 1.1758 0.8701 1.0275
1.0275 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77916.34955946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82216430
PAW double counting = 82523.91914734 -82127.36630942
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.53425818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10189570 eV
energy without entropy = -847.11349155 energy(sigma->0) = -847.10576098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5604662E-03 (-0.3934384E-05)
number of electron 559.9999841 magnetization
augmentation part 41.6762193 magnetization
Broyden mixing:
rms(total) = 0.69417E-03 rms(broyden)= 0.69343E-03
rms(prec ) = 0.85154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
7.0598 3.4103 2.6124 2.4821 0.9898 0.9898 1.2145 1.2145 1.0267 1.0267
0.8699 0.8699 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77917.06542441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81956077
PAW double counting = 82517.27001174 -82120.71798857
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.81553541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10245617 eV
energy without entropy = -847.11405202 energy(sigma->0) = -847.10632145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1035088E-03 (-0.3003129E-05)
number of electron 559.9999841 magnetization
augmentation part 41.6759511 magnetization
Broyden mixing:
rms(total) = 0.63935E-03 rms(broyden)= 0.63828E-03
rms(prec ) = 0.71878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
7.3144 3.5603 2.8095 2.4789 1.2468 1.2468 0.9850 0.9850 1.1967 0.9194
0.9194 1.0562 0.9830 0.8131 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77917.22803924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82229560
PAW double counting = 82518.61359100 -82122.06151881
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.65580794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10255968 eV
energy without entropy = -847.11415552 energy(sigma->0) = -847.10642496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3834203E-04 (-0.3377555E-06)
number of electron 559.9999841 magnetization
augmentation part 41.6760854 magnetization
Broyden mixing:
rms(total) = 0.56376E-03 rms(broyden)= 0.56372E-03
rms(prec ) = 0.61225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
7.4022 3.7775 2.8161 2.4504 1.7315 1.2163 1.2163 1.0550 1.0550 0.8595
0.8823 0.8823 0.9685 0.9685 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77917.28577545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82216345
PAW double counting = 82517.91410612 -82121.36094339
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.59906847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10259802 eV
energy without entropy = -847.11419387 energy(sigma->0) = -847.10646330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2086363E-04 (-0.2100192E-06)
number of electron 559.9999841 magnetization
augmentation part 41.6761261 magnetization
Broyden mixing:
rms(total) = 0.25500E-03 rms(broyden)= 0.25490E-03
rms(prec ) = 0.29040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
7.7908 4.6801 2.9400 2.4981 2.2632 0.9912 0.9912 1.1958 1.1958 0.9853
0.9853 1.0218 1.0218 1.0657 1.0138 0.8555 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77917.33642270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82270723
PAW double counting = 82520.27212843 -82123.71837870
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.54957286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10261888 eV
energy without entropy = -847.11421473 energy(sigma->0) = -847.10648417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8365008E-05 (-0.1647408E-06)
number of electron 559.9999841 magnetization
augmentation part 41.6761261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.67815288
-Hartree energ DENC = -77917.40019861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82349893
PAW double counting = 82520.82323047 -82124.26924977
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.48682797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10262725 eV
energy without entropy = -847.11422310 energy(sigma->0) = -847.10649253
--------------------------------------------------------------------------------------------------------
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 -90.3315 2 -90.3115 3 -90.2530 4 -89.9517 5 -90.0917
6 -90.2251 7 -90.4454 8 -90.1908 9 -90.2508 10 -90.2706
11 -89.9228 12 -90.4650 13 -90.2118 14 -90.3952 15 -90.4746
16 -90.2934 17 -91.2188 18 -89.9666 19 -90.4227 20 -90.1967
21 -90.5010 22 -90.2592 23 -90.1811 24 -90.6939 25 -89.9444
26 -90.6078 27 -90.1900 28 -91.2221 29 -90.8229 30 -90.6774
31 -90.5542 32 -75.4352 33 -76.3526 34 -76.1595 35 -76.0191
36 -76.4498 37 -76.1446 38 -76.1503 39 -75.9650 40 -76.0622
41 -76.2710 42 -76.0707 43 -75.7299 44 -76.2116 45 -76.3403
46 -76.2138 47 -76.7800 48 -75.4644 49 -75.9924 50 -76.1090
51 -76.2145 52 -76.4149 53 -76.2077 54 -76.1670 55 -76.2218
56 -76.0491 57 -76.3680 58 -76.0498 59 -76.3658 60 -76.1308
61 -76.0809 62 -76.5551 63 -75.4655 64 -76.5339 65 -76.1414
66 -76.9684 67 -76.5036 68 -76.4516 69 -76.1245 70 -76.6421
71 -76.0729 72 -76.3989 73 -76.0577 74 -76.5798 75 -76.2889
76 -76.8111 77 -76.3046 78 -76.4093 79 -75.4916 80 -76.1323
81 -76.0945 82 -76.5552 83 -76.4843 84 -76.2645 85 -76.1683
86 -76.9849 87 -76.0477 88 -76.5584 89 -76.0393 90 -76.5189
91 -76.1925 92 -76.3209 93 -76.2017 94 -76.3792 95 -76.6101
96 -76.5823 97 -76.3485 98 -76.4107 99 -76.0757 100 -76.4429
101 -74.5530 102 -38.9230 103 -40.6575 104 -38.9583 105 -40.6071
106 -38.9384 107 -40.7075 108 -38.9667 109 -40.6846 110 -40.4978
111 -40.3435 112 -40.6091 113 -40.2864 114 -40.1685 115 -40.6638
116 -38.4274 117 -38.6124
E-fermi : -1.0965 XC(G=0): -6.1459 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.3011 2.00000
251 -3.2705 2.00000
252 -3.2497 2.00000
253 -3.2368 2.00000
254 -3.2063 2.00000
255 -3.1954 2.00000
256 -3.1731 2.00000
257 -3.1495 2.00000
258 -3.1253 2.00000
259 -3.0997 2.00000
260 -3.0908 2.00000
261 -3.0838 2.00000
262 -3.0630 2.00000
263 -3.0390 2.00000
264 -3.0167 2.00000
265 -3.0032 2.00000
266 -2.9772 2.00000
267 -2.9687 2.00000
268 -2.9443 2.00000
269 -2.8811 2.00000
270 -2.8525 2.00000
271 -2.8176 2.00000
272 -2.7553 2.00000
273 -2.7255 2.00000
274 -2.6997 2.00000
275 -2.6649 2.00000
276 -2.5584 2.00000
277 -2.5017 2.00000
278 -2.4736 2.00000
279 -2.4234 2.00000
280 -1.2649 1.99998
281 2.5287 -0.00000
282 3.1354 -0.00000
283 3.6200 -0.00000
284 4.0249 -0.00000
285 4.3447 0.00000
286 4.4715 0.00000
287 4.5033 0.00000
288 4.5583 0.00000
289 4.6094 0.00000
290 4.8313 0.00000
291 4.8351 0.00000
292 5.1195 0.00000
293 5.1522 0.00000
294 5.1845 0.00000
295 5.2333 0.00000
296 5.2810 0.00000
297 5.3401 0.00000
298 5.3866 0.00000
299 5.4573 0.00000
300 5.4857 0.00000
301 5.5979 0.00000
302 5.6243 0.00000
303 5.7104 0.00000
304 5.7221 0.00000
305 5.8487 0.00000
306 5.9034 0.00000
307 5.9808 0.00000
308 6.0090 0.00000
309 6.0795 0.00000
310 6.1210 0.00000
311 6.1893 0.00000
312 6.2160 0.00000
313 6.2399 0.00000
314 6.2515 0.00000
315 6.3208 0.00000
316 6.3456 0.00000
317 6.3536 0.00000
318 6.4052 0.00000
319 6.4429 0.00000
320 6.5075 0.00000
321 6.5374 0.00000
322 6.5531 0.00000
323 6.5761 0.00000
324 6.5928 0.00000
325 6.6244 0.00000
326 6.6528 0.00000
327 6.6660 0.00000
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331 6.8102 0.00000
332 6.8370 0.00000
333 6.8379 0.00000
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335 6.8908 0.00000
336 6.9253 0.00000
337 6.9735 0.00000
338 7.0213 0.00000
339 7.0356 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.8206 2.00000
4 -21.7316 2.00000
5 -21.7093 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.354 -7.077 0.199 0.018 0.074 -0.081 -0.008 -0.033
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0.018 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 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 57641.80062 57581.28176-69224.59270 -95.91936 442.36382 -177.94832
Hartree 67569.18031 67271.15715-56922.81721 -7.98074 471.14216 -116.64894
E(xc) -2610.93162 -2609.47326 -2611.07449 0.56991 -0.13029 -0.41607
Local ************************118242.82198 108.62507 -933.09167 262.62946
n-local -800.08064 -795.00570 -781.16930 -10.91914 -4.56499 0.37702
augment 335.28036 332.06602 329.79578 0.96041 1.66954 1.96436
Kinetic 10529.73002 10478.21989 10442.18706 12.58218 25.39023 27.77571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2306297 -24.4016115 -41.2516983 7.9183262 2.7787903 -2.2667946
in kB -13.1304586 -17.5750566 -29.7111907 5.7031082 2.0014005 -1.6326398
external PRESSURE = -20.1389019 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
-----------------------------------------------------------------------------------------------
0.476E+01 0.111E+02 0.734E+02 -.428E+01 -.103E+02 -.734E+02 -.456E+00 -.760E+00 -.252E-01 -.384E-04 -.117E-03 -.238E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.761E+01 -.231E+03 0.816E-01 -.257E+00 -.300E+00 -.651E-05 -.470E-04 0.179E-03
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0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.290E-04 -.939E-05 0.114E-03
0.174E+02 -.508E+00 -.777E+02 -.146E+02 0.186E+01 0.782E+02 -.279E+01 -.805E+00 -.106E+01 -.889E-04 -.432E-04 -.422E-03
0.816E+01 0.278E+00 0.375E+03 -.799E+01 -.947E-01 -.375E+03 -.184E+00 -.167E+00 0.296E+00 -.408E-04 -.542E-04 0.381E-03
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0.901E+02 -.465E+02 0.892E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.220E-03 -.367E-03 0.131E-04
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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 -.137E-05 -.543E-04 -.341E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.799E-05 -.513E-04 -.488E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.277E-04 -.300E-04 -.815E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.105E-04 0.710E-04 -.138E-03
-.345E+02 0.370E+02 -.267E+02 0.403E+02 -.398E+02 0.223E+02 -.583E+01 0.279E+01 0.436E+01 0.121E-04 -.565E-04 0.326E-05
0.450E+02 0.547E+02 -.972E+02 -.508E+02 -.594E+02 0.939E+02 0.581E+01 0.466E+01 0.327E+01 -.155E-04 -.108E-03 0.634E-04
0.460E+02 -.770E+02 -.146E+03 -.509E+02 0.837E+02 0.146E+03 0.488E+01 -.674E+01 0.411E+00 -.850E-04 -.312E-04 0.146E-03
-.250E+02 0.750E+02 -.164E+03 0.275E+02 -.827E+02 0.164E+03 -.247E+01 0.775E+01 -.553E+00 0.426E-04 -.305E-04 0.267E-03
0.347E+02 0.727E+00 -.199E+03 -.390E+02 -.365E+01 0.205E+03 0.441E+01 0.290E+01 -.640E+01 -.454E-05 0.493E-04 0.342E-03
-.901E+02 0.604E+01 -.161E+03 0.980E+02 -.651E+01 0.163E+03 -.805E+01 0.534E+00 -.163E+01 -.454E-04 0.712E-04 0.147E-03
-.525E+02 0.227E+02 -.131E+03 0.592E+02 -.263E+02 0.132E+03 -.694E+01 0.384E+01 -.963E+00 -.156E-03 0.817E-04 0.134E-03
0.321E+02 -.263E+02 -.599E+02 -.335E+02 0.264E+02 0.518E+02 0.133E+01 -.131E+00 0.814E+01 -.688E-04 0.738E-04 0.299E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.225E+02 0.102E+03 0.107E-12 -.639E-12 -.166E-11 0.135E+03 0.226E+02 -.102E+03 -.578E-03 0.896E-03 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.028880 0.088401 0.042740
3.64319 1.18663 7.19093 -0.077573 -0.052696 -0.090515
2.93801 0.85005 14.24988 -0.015265 0.007615 -0.009382
0.98016 3.85214 3.50165 -0.002599 -0.024139 -0.040944
0.91191 3.70066 10.83196 -0.001265 0.542063 -0.541150
3.42637 3.59238 5.35134 -0.006164 0.015289 -0.094579
3.36798 3.36094 12.56219 -0.050760 -0.008915 0.038997
1.25716 6.12920 8.94385 -0.105695 -0.203712 0.227403
3.70061 6.06168 7.17946 -0.043509 -0.001161 0.031373
3.25963 5.73826 14.50826 0.018893 -0.049585 -0.080492
1.10768 8.70983 3.42919 -0.002224 -0.006813 -0.051940
0.86185 8.51466 10.85531 0.477701 -0.295553 0.004482
3.50580 8.47334 5.34819 -0.025562 -0.028345 -0.097818
3.38682 8.15448 12.63913 -0.048144 0.038762 0.019850
6.08976 1.66641 9.05526 0.028791 -0.051777 -0.238375
8.47391 0.94253 7.21552 0.070486 -0.038915 -0.126560
7.93662 1.18603 14.44807 0.005431 0.021521 0.030880
5.81565 3.57445 3.47499 0.049791 -0.007604 -0.026135
5.84833 4.11701 10.79491 -0.260158 0.865384 -0.217192
8.25403 3.36542 5.37144 0.011724 0.064656 -0.101566
8.17758 3.44316 12.55435 0.001450 -0.010453 0.008448
6.16166 6.59339 9.01815 -0.054245 -0.084918 0.091813
8.53625 5.87040 7.14229 0.065115 0.021442 0.010677
7.98730 6.38430 15.21939 -0.018252 -0.083469 -0.073307
5.88685 8.45173 3.45303 0.041200 0.001428 -0.014039
5.75108 8.99104 10.84739 0.390307 -0.647271 0.574166
8.35242 8.26439 5.29994 0.009157 0.011784 -0.124547
8.20966 8.34331 12.75543 0.018410 -0.007975 -0.023019
9.41192 3.76497 15.25254 0.014408 -0.051884 0.016661
5.29148 2.08134 15.17271 0.033910 0.032802 -0.036195
5.55981 4.97436 16.24850 0.083464 0.040785 -0.028558
0.69799 0.14651 2.41642 -0.012533 -0.017457 0.025020
0.79461 0.27824 10.26788 -0.097729 -0.030957 0.017191
2.93808 2.34424 6.28344 0.006423 0.003719 0.041915
2.91113 1.81061 12.92405 -0.032951 0.006480 -0.024743
1.50512 2.61629 2.51596 0.002358 0.039303 0.015348
1.52236 2.69321 9.71735 -0.028052 -0.166938 -0.061911
4.07524 4.76882 6.27120 0.021788 -0.067918 -0.002498
3.51479 4.23983 13.93916 -0.038846 0.068949 -0.026585
4.53334 3.00847 4.30796 0.030322 -0.021628 0.016754
4.37021 3.65170 11.25589 -0.468437 -0.657848 1.160383
2.17067 4.24195 4.54961 -0.035636 0.019886 0.025046
1.94069 3.96785 12.02558 0.006574 -0.002452 -0.024695
2.60550 0.68284 8.34240 0.018648 -0.004885 -0.006134
1.46571 0.68042 14.92631 0.009644 -0.009407 -0.009971
0.13701 1.40821 7.86991 -0.030308 0.024360 -0.011388
8.73076 2.24567 15.43295 -0.000981 0.015392 -0.011134
0.49536 5.06854 2.56549 -0.005946 -0.018908 0.028188
0.69133 5.13438 10.09884 -0.288863 0.162735 -0.472299
3.00486 7.23003 6.27931 -0.012421 0.047810 -0.002539
3.76424 6.71222 13.28406 -0.051074 -0.024046 -0.015285
1.61609 7.42942 2.49391 0.004044 0.005811 0.027192
1.40408 7.58213 9.65039 -0.053573 0.125464 -0.011506
4.11017 9.66701 6.28089 0.020433 -0.020922 0.030939
3.67029 9.20563 13.84673 -0.022024 0.003123 -0.022667
4.64460 7.88531 4.34328 0.010585 0.003675 0.038733
4.28641 8.47814 11.32577 0.171865 -0.091618 0.005727
2.27596 9.10900 4.49739 -0.010515 0.024551 0.040559
1.83499 8.37002 12.16475 0.027281 -0.039742 0.019055
2.70045 5.62431 8.39224 0.066898 0.017089 -0.065886
0.28041 6.25708 7.65577 -0.016163 0.059983 -0.079350
8.98108 5.22297 15.92468 -0.016138 -0.009722 0.006565
5.43753 9.62382 2.44379 0.011047 -0.012737 0.018334
5.60880 0.78033 10.33861 0.066934 -0.059225 0.255998
7.96584 1.89758 6.00423 -0.025285 0.020540 0.047410
7.65746 1.96136 13.02925 0.008195 0.017624 0.001050
6.33914 2.30596 2.53196 -0.011738 0.025612 0.011366
6.42018 3.16217 9.60558 0.082634 -0.051831 0.206132
8.56655 4.33340 6.63840 -0.011935 -0.086937 -0.027333
9.01251 4.16982 13.72258 0.038980 0.011694 0.008654
9.50238 3.20729 4.35038 0.047556 -0.033602 0.008632
9.22310 3.17975 11.40751 1.110612 -0.321600 -1.746954
6.98005 3.94776 4.55312 -0.040053 0.011551 0.020394
6.88381 4.24364 12.04839 0.000328 0.006320 0.001792
7.39455 0.94838 8.42524 -0.094863 0.026167 0.089801
6.50656 0.94355 15.22978 0.040899 -0.039557 -0.027285
4.95317 1.81032 7.91203 0.080960 0.017115 0.098460
3.83016 1.46196 15.49338 -0.042270 0.017629 -0.005460
5.40081 4.76328 2.47208 -0.007081 -0.004424 -0.003332
5.72889 5.64051 10.25825 -0.199763 0.058910 -0.328820
8.05086 6.77733 5.88571 -0.033653 0.038438 0.011705
8.22704 7.00056 13.70137 0.028473 0.008103 -0.014772
6.37924 7.16884 2.51406 0.010948 0.019297 0.019321
6.31915 8.09314 9.62248 -0.009325 0.129168 -0.039895
8.66875 9.20291 6.59193 0.011702 -0.018761 0.028453
8.65064 9.53801 13.90479 0.018130 -0.005756 -0.012938
9.59971 8.13111 4.27945 0.058951 -0.028173 0.026449
9.12757 8.07245 11.38136 -0.644324 0.491532 1.582917
7.08244 8.86113 4.48485 -0.048737 0.037842 0.006832
6.76013 8.82857 12.16115 0.017655 -0.012604 0.013333
7.56425 6.05952 8.42406 -0.027026 -0.006110 0.004773
6.55593 5.60898 15.11991 0.025205 -0.021660 -0.076489
5.06937 6.63853 7.82524 0.014964 0.021914 -0.037629
4.12667 5.70426 15.92542 0.022010 -0.006135 0.018615
5.56335 3.33900 16.15077 0.044740 0.024274 -0.061570
5.25763 2.54726 13.58686 -0.023784 -0.066950 -0.058659
8.06228 7.55974 16.35245 -0.015951 -0.028733 0.027622
1.18956 3.56474 15.77770 0.020262 -0.016477 -0.007171
1.76433 6.29721 14.83710 0.026000 -0.003041 -0.014435
6.06650 5.29670 17.77960 -0.096829 0.130222 -0.116701
3.72718 6.63143 18.63818 0.142506 -0.041198 0.282284
1.00570 1.09031 2.51267 0.003317 -0.016395 -0.014595
1.94674 2.90037 1.69924 0.007548 -0.015739 -0.006739
0.93543 5.96285 2.56643 0.010537 0.011675 -0.013015
2.04724 7.67811 1.65985 0.000385 -0.016883 0.000234
5.77267 0.81621 2.53088 0.002903 -0.015589 -0.029056
6.71537 2.57148 1.67677 0.000157 -0.012466 0.001551
5.77530 5.68547 2.53725 0.013443 0.018735 -0.012526
6.76885 7.42156 1.66092 0.003686 -0.019766 0.002363
6.00490 2.18603 13.05868 -0.007598 -0.016613 -0.024813
0.78088 0.12077 14.50996 -0.008249 -0.005639 0.000231
7.48397 8.33556 16.27331 -0.022074 -0.001868 -0.015693
1.46504 2.62624 15.82993 -0.000984 0.014893 -0.004019
1.26661 5.93844 15.59256 0.085347 -0.016432 0.109890
7.02460 5.22305 17.94238 -0.146505 0.062082 0.036577
4.58236 6.15396 18.72951 -0.291666 0.234123 0.008550
3.59378 6.63491 17.67332 -0.059698 0.006814 0.018972
-----------------------------------------------------------------------------------
total drift: 0.067568 0.093248 0.023276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1026272473 eV
energy without entropy= -847.1142230955 energy(sigma->0) = -847.10649253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.964 0.488 2.073
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.110
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 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.033
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.958 0.476 2.058
30 0.629 0.979 0.496 2.104
31 0.624 0.968 0.489 2.081
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.999 0.006 4.241
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 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.006 4.226
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.990 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 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 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 2.975 0.005 4.210
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 2.971 0.006 4.214
95 1.233 2.992 0.005 4.230
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.242 2.964 0.010 4.216
100 1.240 2.963 0.010 4.213
101 1.249 2.934 0.015 4.198
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 0.150 0.006 0.000 0.156
116 0.153 0.006 0.000 0.159
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1081.357
User time (sec): 894.190
System time (sec): 187.166
Elapsed time (sec): 1083.202
Maximum memory used (kb): 943952.
Average memory used (kb): N/A
Minor page faults: 317940
Major page faults: 0
Voluntary context switches: 23658