./iterations/neb0_image02_iter32_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 06:13:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 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 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
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 0.838 0.539- 55 1.63 57 1.63 51 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.656 0.650- 92 1.62 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 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.570 0.511 0.695- 92 1.63 95 1.63 94 1.64 100 1.66
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 0.360 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 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.68
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 0.382 0.688 0.566- 14 1.63 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 0.536 0.680- 29 1.66 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 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.650- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.64
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.841 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.671 0.579 0.647- 24 1.62 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.586 0.681- 31 1.64 10 1.67
95 0.568 0.344 0.690- 30 1.61 31 1.63
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.179 0.643 0.631- 114 0.97 10 1.63
100 0.626 0.537 0.761- 115 0.98 31 1.66
101 0.380 0.682 0.796- 116 0.96 117 0.99
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.726 0.533 0.767- 100 0.98
116 0.465 0.632 0.798- 101 0.96
117 0.366 0.684 0.754- 101 0.99
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
0.302251310 0.087561750 0.608551980
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345293920 0.345174430 0.536185700
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334825800 0.588563060 0.619565710
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346529790 0.837832500 0.539366790
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814005220 0.121301580 0.616764690
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839003080 0.352731990 0.535876910
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.818897410 0.655980670 0.650017590
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842102400 0.855597930 0.544465570
0.965452300 0.386402200 0.651055180
0.542910780 0.214778110 0.648166740
0.570466560 0.510879930 0.694968060
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299498090 0.186054540 0.551854460
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359913720 0.435245180 0.595109050
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198952670 0.406958640 0.513310890
0.267386660 0.070075480 0.356091680
0.151275820 0.069584570 0.637517680
0.014060210 0.144516440 0.335923740
0.896550400 0.229859850 0.658534780
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.382238100 0.687949680 0.566212990
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376821910 0.944660260 0.591155750
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187570040 0.862076400 0.519470090
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919893780 0.535783130 0.679689780
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785489250 0.200687910 0.556081400
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924032570 0.427729670 0.585809380
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706353150 0.435319140 0.514341540
0.758857240 0.097326340 0.359627710
0.667489530 0.098190450 0.650429680
0.508313220 0.185781620 0.337721450
0.393217780 0.150148820 0.661627330
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.841426240 0.718226450 0.584933180
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887313270 0.978132180 0.593539370
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693547180 0.905895550 0.519098670
0.776272950 0.621851440 0.359577360
0.671348000 0.578905490 0.647024180
0.520238550 0.681272050 0.334016810
0.423891010 0.585627910 0.680567350
0.568011640 0.343578080 0.689949090
0.540048140 0.263597160 0.580741250
0.827562300 0.776750580 0.698119240
0.121580880 0.366411400 0.673770460
0.179266540 0.643306170 0.631466480
0.626246590 0.536723660 0.760848560
0.380098140 0.681540360 0.795539620
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
0.615492530 0.225039630 0.558040950
0.081207600 0.012434750 0.619439750
0.767523040 0.855749750 0.694577510
0.150107150 0.270148700 0.675860210
0.126363650 0.610756000 0.664015910
0.725583150 0.533467860 0.766990580
0.465446360 0.631747660 0.797830330
0.365517870 0.684454370 0.753535520
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
0.30225131 0.08756175 0.60855198
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34529392 0.34517443 0.53618570
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33482580 0.58856306 0.61956571
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34652979 0.83783250 0.53936679
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81400522 0.12130158 0.61676469
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83900308 0.35273199 0.53587691
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81889741 0.65598067 0.65001759
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84210240 0.85559793 0.54446557
0.96545230 0.38640220 0.65105518
0.54291078 0.21477811 0.64816674
0.57046656 0.51087993 0.69496806
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29949809 0.18605454 0.55185446
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35991372 0.43524518 0.59510905
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19895267 0.40695864 0.51331089
0.26738666 0.07007548 0.35609168
0.15127582 0.06958457 0.63751768
0.01406021 0.14451644 0.33592374
0.89655040 0.22985985 0.65853478
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38223810 0.68794968 0.56621299
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37682191 0.94466026 0.59115575
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18757004 0.86207640 0.51947009
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91989378 0.53578313 0.67968978
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78548925 0.20068791 0.55608140
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92403257 0.42772967 0.58580938
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70635315 0.43531914 0.51434154
0.75885724 0.09732634 0.35962771
0.66748953 0.09819045 0.65042968
0.50831322 0.18578162 0.33772145
0.39321778 0.15014882 0.66162733
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84142624 0.71822645 0.58493318
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88731327 0.97813218 0.59353937
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69354718 0.90589555 0.51909867
0.77627295 0.62185144 0.35957736
0.67134800 0.57890549 0.64702418
0.52023855 0.68127205 0.33401681
0.42389101 0.58562791 0.68056735
0.56801164 0.34357808 0.68994909
0.54004814 0.26359716 0.58074125
0.82756230 0.77675058 0.69811924
0.12158088 0.36641140 0.67377046
0.17926654 0.64330617 0.63146648
0.62624659 0.53672366 0.76084856
0.38009814 0.68154036 0.79553962
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
0.61549253 0.22503963 0.55804095
0.08120760 0.01243475 0.61943975
0.76752304 0.85574975 0.69457751
0.15010715 0.27014870 0.67586021
0.12636365 0.61075600 0.66401591
0.72558315 0.53346786 0.76699058
0.46544636 0.63174766 0.79783033
0.36551787 0.68445437 0.75353552
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94523349 0.85322971 14.25696105
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36465445 3.36349010 12.56158700
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26264974 5.73514680 14.51498719
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37669716 8.16410799 12.63611256
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93192735 1.18200141 14.44936579
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17551449 3.43713338 12.55435277
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97959841 6.39208556 15.22840409
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20571526 8.33722002 12.75556514
9.40767616 3.76522669 15.25271242
5.29029637 2.09286663 15.18504297
5.55880871 4.97817752 16.28148932
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91840523 1.81297498 12.92866970
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50711446 4.24116831 13.94202439
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93865848 3.96553521 12.02568327
2.60550118 0.68283790 8.34240193
1.47408000 0.67805432 14.93556020
0.13700719 1.40821444 7.86991389
8.73627399 2.23982793 15.42794209
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.72465036 6.70360183 13.26505674
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67187327 9.20507186 13.84940774
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82774249 8.40034831 12.16997904
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96373936 5.22084227 15.92355467
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65405861 1.95556722 13.02769709
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00406905 4.16793478 13.72415470
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88293113 4.24188900 12.04982901
7.39454778 0.94837900 8.42524291
6.50423158 0.95679917 15.23805841
4.95316668 1.81031556 7.91203006
3.83163988 1.46309815 15.50039337
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.19912654 6.99862836 13.70362736
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64626444 9.53123296 13.90525043
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75814566 8.82733613 12.16127753
7.56425203 6.05951942 8.42406333
6.54182974 5.64104034 15.15827544
5.06937091 6.63853286 7.82523894
4.13052965 5.70654576 15.94411409
5.53488718 3.34793476 16.16390650
5.26240189 2.56857508 13.60542017
8.06403187 7.56890621 16.35531416
1.18472300 3.57042993 15.78487873
1.74683053 6.26858118 14.79379462
6.10234717 5.23000709 17.82491659
3.70379791 6.64114736 18.63764764
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
5.99755617 2.19285817 13.07360480
0.79131284 0.12116818 14.51203624
7.47899011 8.33869940 16.27233964
1.46269210 2.63241538 15.83383672
1.23132784 5.95140191 15.55635225
7.07031440 5.19828154 17.96880987
4.53545827 6.15595136 18.69131367
3.56172309 6.66954241 17.65358903
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1347
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) : 0.4232497E+04 (-0.2386459E+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 = 45874.53982370
-Hartree energ DENC = -75979.88863380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88704561
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00409332
eigenvalues EBANDS = -1935.09738187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.49667673 eV
energy without entropy = 4232.50077005 energy(sigma->0) = 4232.49804117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4664780E+04 (-0.4564200E+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 = 45874.53982370
-Hartree energ DENC = -75979.88863380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88704561
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01809043
eigenvalues EBANDS = -6599.90005931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.28381697 eV
energy without entropy = -432.30190740 energy(sigma->0) = -432.28984711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5111039E+03 (-0.5089261E+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 = 45874.53982370
-Hartree energ DENC = -75979.88863380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88704561
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01195311
eigenvalues EBANDS = -7110.99784536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38774034 eV
energy without entropy = -943.39969344 energy(sigma->0) = -943.39172471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1212548E+02 (-0.1208058E+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 = 45874.53982370
-Hartree energ DENC = -75979.88863380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88704561
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189625
eigenvalues EBANDS = -7123.12326647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51321830 eV
energy without entropy = -955.52511455 energy(sigma->0) = -955.51718372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3978476E+00 (-0.3973160E+00)
number of electron 559.9999544 magnetization
augmentation part 51.8896831 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81199E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -75979.88863380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88704561
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188466
eigenvalues EBANDS = -7123.52110245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91106587 eV
energy without entropy = -955.92295053 energy(sigma->0) = -955.91502743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080899E+03 (-0.4709705E+02)
number of electron 559.9999620 magnetization
augmentation part 42.2463237 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77283.73615127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85508252
PAW double counting = 45915.46797216 -45518.83786721
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.83880555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.82117884 eV
energy without entropy = -847.83277466 energy(sigma->0) = -847.82504411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4647003E+00 (-0.1439326E+01)
number of electron 559.9999623 magnetization
augmentation part 41.5669911 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+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 = 45874.53982370
-Hartree energ DENC = -77490.81536275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00060035
PAW double counting = 65581.06399426 -65184.10456359
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.76973731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35647851 eV
energy without entropy = -847.36807435 energy(sigma->0) = -847.36034379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3324173E+00 (-0.9616923E-01)
number of electron 559.9999621 magnetization
augmentation part 41.7804608 magnetization
Broyden mixing:
rms(total) = 0.59291E+00 rms(broyden)= 0.59290E+00
rms(prec ) = 0.61011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0864 1.0864 2.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77586.85211547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96866886
PAW double counting = 75628.25163746 -75231.34803088
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5483.31281174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02406124 eV
energy without entropy = -847.03565708 energy(sigma->0) = -847.02792652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4358975E-01 (-0.4098102E-01)
number of electron 559.9999622 magnetization
augmentation part 41.7056652 magnetization
Broyden mixing:
rms(total) = 0.85741E-01 rms(broyden)= 0.85697E-01
rms(prec ) = 0.96074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.5212 1.0374 1.0374 1.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77709.81698747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87131989
PAW double counting = 83461.34533225 -83065.01919107
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5365.62953562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98047149 eV
energy without entropy = -846.99206733 energy(sigma->0) = -846.98433677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7264493E-02 (-0.7225511E-02)
number of electron 559.9999622 magnetization
augmentation part 41.6623170 magnetization
Broyden mixing:
rms(total) = 0.59431E-01 rms(broyden)= 0.59402E-01
rms(prec ) = 0.67407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
2.5545 1.6653 1.0269 1.0269 0.6497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77732.61786421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42683739
PAW double counting = 83028.72087652 -82632.35926761
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5343.42690861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98773598 eV
energy without entropy = -846.99933182 energy(sigma->0) = -846.99160126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2445317E-03 (-0.6616871E-03)
number of electron 559.9999622 magnetization
augmentation part 41.6759207 magnetization
Broyden mixing:
rms(total) = 0.33704E-01 rms(broyden)= 0.33701E-01
rms(prec ) = 0.42279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.5067 2.2333 1.0317 1.0317 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77742.97269659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52919410
PAW double counting = 82817.79999910 -82421.35753491
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5333.25553274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98798051 eV
energy without entropy = -846.99957636 energy(sigma->0) = -846.99184579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1694538E-02 (-0.6879974E-03)
number of electron 559.9999622 magnetization
augmentation part 41.6764215 magnetization
Broyden mixing:
rms(total) = 0.11715E-01 rms(broyden)= 0.11703E-01
rms(prec ) = 0.20630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.9491 2.5207 1.1460 1.1460 0.9011 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77759.30936508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66752840
PAW double counting = 82500.55498055 -82104.04786917
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5317.12354030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98967505 eV
energy without entropy = -847.00127090 energy(sigma->0) = -846.99354033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3515389E-02 (-0.4332969E-03)
number of electron 559.9999622 magnetization
augmentation part 41.6814923 magnetization
Broyden mixing:
rms(total) = 0.13334E-01 rms(broyden)= 0.13328E-01
rms(prec ) = 0.17376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1202 2.5421 1.1424 1.1424 1.1462 1.1462 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77771.62434069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73798137
PAW double counting = 82398.18122169 -82001.62500510
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5304.93163825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99319044 eV
energy without entropy = -847.00478628 energy(sigma->0) = -846.99705572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4029234E-02 (-0.2837275E-03)
number of electron 559.9999622 magnetization
augmentation part 41.6812727 magnetization
Broyden mixing:
rms(total) = 0.93461E-02 rms(broyden)= 0.93379E-02
rms(prec ) = 0.12150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
3.4677 2.4731 2.1065 1.1386 1.1386 0.8934 1.0399 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77778.64755836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76199489
PAW double counting = 82446.19199299 -82049.63427132
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.93796840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99721967 eV
energy without entropy = -847.00881552 energy(sigma->0) = -847.00108495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4689070E-02 (-0.1155968E-03)
number of electron 559.9999622 magnetization
augmentation part 41.6788211 magnetization
Broyden mixing:
rms(total) = 0.34839E-02 rms(broyden)= 0.34777E-02
rms(prec ) = 0.53685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7051
4.7579 2.7653 2.4875 1.0816 1.0816 1.0781 1.0781 0.9202 0.9202 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77786.74659353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79852962
PAW double counting = 82539.23480859 -82142.68547184
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.87177213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00190874 eV
energy without entropy = -847.01350459 energy(sigma->0) = -847.00577403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2300246E-02 (-0.4096536E-04)
number of electron 559.9999622 magnetization
augmentation part 41.6777964 magnetization
Broyden mixing:
rms(total) = 0.36657E-02 rms(broyden)= 0.36644E-02
rms(prec ) = 0.43373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
5.3141 2.8339 2.4690 1.0367 1.0367 1.2329 1.0260 1.0260 1.1110 0.9442
0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77790.93577966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80213977
PAW double counting = 82560.34560470 -82163.79996621
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.68479814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00420899 eV
energy without entropy = -847.01580483 energy(sigma->0) = -847.00807427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1063122E-02 (-0.2150957E-04)
number of electron 559.9999622 magnetization
augmentation part 41.6779879 magnetization
Broyden mixing:
rms(total) = 0.25408E-02 rms(broyden)= 0.25390E-02
rms(prec ) = 0.30017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.6229 2.8305 2.4549 1.3624 1.2531 1.2531 0.9976 0.9976 1.0529 1.0529
0.8605 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77792.09167349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79669488
PAW double counting = 82544.50630140 -82147.96148671
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.52369872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00527211 eV
energy without entropy = -847.01686796 energy(sigma->0) = -847.00913739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.6807844E-03 (-0.2918658E-05)
number of electron 559.9999622 magnetization
augmentation part 41.6782210 magnetization
Broyden mixing:
rms(total) = 0.13416E-02 rms(broyden)= 0.13413E-02
rms(prec ) = 0.17135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
6.8088 3.1927 2.5049 2.5049 0.9719 0.9719 1.1789 1.1789 0.8691 1.0411
1.0411 0.9641 0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77792.76810381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79408058
PAW double counting = 82534.10222670 -82137.55816516
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.84458175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00595290 eV
energy without entropy = -847.01754874 energy(sigma->0) = -847.00981818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5503693E-03 (-0.4168814E-05)
number of electron 559.9999622 magnetization
augmentation part 41.6785496 magnetization
Broyden mixing:
rms(total) = 0.68257E-03 rms(broyden)= 0.68172E-03
rms(prec ) = 0.83485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
7.0798 3.4129 2.6090 2.4900 0.9869 0.9869 1.2132 1.2132 1.0233 1.0233
0.8683 0.8683 1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77793.48820616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79163570
PAW double counting = 82527.36074354 -82130.81751944
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.12174745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00650326 eV
energy without entropy = -847.01809911 energy(sigma->0) = -847.01036855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.9828030E-04 (-0.2843432E-05)
number of electron 559.9999622 magnetization
augmentation part 41.6782859 magnetization
Broyden mixing:
rms(total) = 0.63898E-03 rms(broyden)= 0.63798E-03
rms(prec ) = 0.71706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
7.3282 3.5525 2.8194 2.4779 1.2521 1.2521 0.9818 0.9818 1.2087 0.9202
0.9202 1.0216 1.0216 0.8133 0.7331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77793.63742645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79413980
PAW double counting = 82528.71608450 -82132.17272489
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.97526505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00660155 eV
energy without entropy = -847.01819739 energy(sigma->0) = -847.01046683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3821233E-04 (-0.3475421E-06)
number of electron 559.9999622 magnetization
augmentation part 41.6784174 magnetization
Broyden mixing:
rms(total) = 0.56024E-03 rms(broyden)= 0.56020E-03
rms(prec ) = 0.60818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8293
7.4252 3.7927 2.8232 2.4489 1.7354 1.2063 1.2063 1.0528 1.0528 0.8634
0.8865 0.8865 0.9619 0.9619 0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77793.69204336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79407419
PAW double counting = 82528.21634642 -82131.67185992
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.92174762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00663976 eV
energy without entropy = -847.01823560 energy(sigma->0) = -847.01050504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2031341E-04 (-0.2107632E-06)
number of electron 559.9999622 magnetization
augmentation part 41.6784681 magnetization
Broyden mixing:
rms(total) = 0.26133E-03 rms(broyden)= 0.26123E-03
rms(prec ) = 0.29556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8972
7.7473 4.6375 2.9262 2.4991 2.2169 0.9847 0.9847 1.2084 1.2084 1.0031
1.0031 1.0283 1.0283 1.0373 1.0373 0.8513 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77793.73753126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79452147
PAW double counting = 82530.52796364 -82133.98288914
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.87731532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00666007 eV
energy without entropy = -847.01825592 energy(sigma->0) = -847.01052535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8434188E-05 (-0.1660708E-06)
number of electron 559.9999622 magnetization
augmentation part 41.6784681 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45874.53982370
-Hartree energ DENC = -77793.79871969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79536297
PAW double counting = 82531.01592783 -82134.47066087
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.81716928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00666851 eV
energy without entropy = -847.01826435 energy(sigma->0) = -847.01053379
--------------------------------------------------------------------------------------------------------
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 -90.3208 2 -90.3067 3 -90.2530 4 -89.9479 5 -90.0899
6 -90.2214 7 -90.4451 8 -90.1966 9 -90.2489 10 -90.3084
11 -89.9193 12 -90.4584 13 -90.2085 14 -90.3901 15 -90.4688
16 -90.2878 17 -91.2257 18 -89.9623 19 -90.4175 20 -90.1929
21 -90.4936 22 -90.2556 23 -90.1795 24 -90.6858 25 -89.9403
26 -90.5981 27 -90.1863 28 -91.2161 29 -90.8361 30 -90.6590
31 -90.5998 32 -75.4316 33 -76.3294 34 -76.1553 35 -76.0271
36 -76.4461 37 -76.1394 38 -76.1474 39 -75.9404 40 -76.0582
41 -76.2708 42 -76.0671 43 -75.7439 44 -76.2058 45 -76.3347
46 -76.2059 47 -76.7706 48 -75.4607 49 -75.9949 50 -76.1067
51 -76.1625 52 -76.4115 53 -76.2280 54 -76.1630 55 -76.2267
56 -76.0455 57 -76.3601 58 -76.0462 59 -76.3839 60 -76.1316
61 -76.0826 62 -76.5821 63 -75.4614 64 -76.5262 65 -76.1368
66 -76.9556 67 -76.4990 68 -76.4466 69 -76.1215 70 -76.6393
71 -76.0691 72 -76.3946 73 -76.0537 74 -76.5664 75 -76.2831
76 -76.8321 77 -76.2996 78 -76.4092 79 -75.4871 80 -76.1286
81 -76.0917 82 -76.5741 83 -76.4799 84 -76.2590 85 -76.1641
86 -76.9691 87 -76.0442 88 -76.5575 89 -76.0354 90 -76.5067
91 -76.1899 92 -76.3336 93 -76.1989 94 -76.4466 95 -76.6135
96 -76.5728 97 -76.3680 98 -76.4049 99 -76.0691 100 -76.3901
101 -74.6485 102 -38.9193 103 -40.6537 104 -38.9547 105 -40.6037
106 -38.9342 107 -40.7027 108 -38.9621 109 -40.6800 110 -40.5152
111 -40.3397 112 -40.6407 113 -40.2803 114 -40.1675 115 -40.5776
116 -38.7511 117 -38.4630
E-fermi : -1.1737 XC(G=0): -6.1473 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.3421 2.00004
281 2.5145 -0.00000
282 3.1381 -0.00000
283 3.6178 -0.00000
284 3.9833 -0.00000
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286 4.4755 0.00000
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288 4.5481 0.00000
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300 5.4736 0.00000
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303 5.7077 0.00000
304 5.7196 0.00000
305 5.8512 0.00000
306 5.9031 0.00000
307 5.9514 0.00000
308 6.0026 0.00000
309 6.0744 0.00000
310 6.1007 0.00000
311 6.1910 0.00000
312 6.2214 0.00000
313 6.2391 0.00000
314 6.2433 0.00000
315 6.3275 0.00000
316 6.3510 0.00000
317 6.3561 0.00000
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322 6.5522 0.00000
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335 6.9007 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.211 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.415 -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
13.356 -7.077 0.200 0.017 0.075 -0.082 -0.008 -0.033
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0.200 -0.118 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.017 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57500.14411 57453.30906-69079.10190 -88.74416 431.23858 -170.59990
Hartree 67431.80445 67144.81608-56782.70576 -2.81608 463.10425 -111.11276
E(xc) -2610.93521 -2609.46910 -2611.02132 0.57581 -0.13199 -0.43776
Local ************************117956.85061 95.65480 -913.26299 248.64053
n-local -800.30428 -795.12608 -781.16481 -10.74597 -4.72955 0.77941
augment 335.32488 332.16618 329.76563 0.97468 1.66999 1.99419
Kinetic 10530.01838 10479.18811 10440.72752 12.81190 25.31718 28.30629
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3361071 -23.6781080 -43.0528534 7.7109817 3.2054616 -2.4300047
in kB -12.4861861 -17.0539592 -31.0084576 5.5537701 2.3087069 -1.7501906
external PRESSURE = -20.1828677 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.474E+01 0.110E+02 0.733E+02 -.428E+01 -.102E+02 -.732E+02 -.445E+00 -.739E+00 -.382E-01 -.275E-04 -.106E-03 -.264E-03
0.234E+01 0.781E+01 0.231E+03 -.250E+01 -.761E+01 -.231E+03 0.831E-01 -.257E+00 -.303E+00 -.179E-04 -.512E-04 0.158E-03
0.454E+02 0.565E+02 -.456E+03 -.453E+02 -.576E+02 0.456E+03 -.203E+00 0.105E+01 -.347E-01 0.609E-04 -.266E-03 0.403E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.339E-04 0.110E-04 0.150E-03
0.177E+02 -.538E+00 -.774E+02 -.149E+02 0.186E+01 0.780E+02 -.285E+01 -.796E+00 -.113E+01 -.791E-04 -.345E-04 -.441E-03
0.816E+01 0.273E+00 0.375E+03 -.798E+01 -.922E-01 -.375E+03 -.184E+00 -.166E+00 0.296E+00 -.485E-04 -.466E-04 0.376E-03
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0.210E+02 -.693E+02 -.461E+03 -.239E+02 0.678E+02 0.459E+03 0.279E+01 0.154E+01 0.191E+01 0.586E-04 0.340E-03 0.804E-03
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0.901E+02 -.465E+02 0.891E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.218E-03 -.357E-03 0.603E-04
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0.682E+02 -.482E+02 0.908E+03 -.896E+02 0.415E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.170E-04 -.320E-03 -.145E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.297E-04 0.696E-04 -.223E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.350E-05 -.612E-04 -.265E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.152E-04 -.442E-04 -.595E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.256E-04 -.276E-04 0.932E-06
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.159E-04 0.763E-04 -.140E-03
-.341E+02 0.380E+02 -.266E+02 0.399E+02 -.409E+02 0.221E+02 -.580E+01 0.292E+01 0.443E+01 0.477E-06 -.450E-04 0.113E-04
0.454E+02 0.546E+02 -.965E+02 -.512E+02 -.592E+02 0.932E+02 0.579E+01 0.463E+01 0.333E+01 -.140E-04 -.107E-03 0.581E-04
0.467E+02 -.766E+02 -.146E+03 -.517E+02 0.834E+02 0.146E+03 0.495E+01 -.670E+01 0.447E+00 -.874E-04 -.387E-04 0.142E-03
-.251E+02 0.750E+02 -.163E+03 0.276E+02 -.827E+02 0.164E+03 -.249E+01 0.774E+01 -.526E+00 0.439E-04 -.251E-04 0.262E-03
0.353E+02 -.290E+01 -.198E+03 -.397E+02 0.310E+00 0.205E+03 0.455E+01 0.255E+01 -.643E+01 -.182E-05 0.540E-04 0.331E-03
-.900E+02 0.283E+01 -.159E+03 0.976E+02 -.295E+01 0.160E+03 -.796E+01 0.206E+00 -.146E+01 -.380E-04 0.670E-04 0.147E-03
-.540E+02 0.250E+02 -.128E+03 0.620E+02 -.296E+02 0.129E+03 -.739E+01 0.428E+01 -.707E+00 -.154E-03 0.792E-04 0.139E-03
0.318E+02 -.286E+02 -.621E+02 -.331E+02 0.289E+02 0.554E+02 0.127E+01 -.308E+00 0.754E+01 -.579E-04 0.626E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.268E+02 0.101E+03 -.242E-12 0.291E-12 0.473E-11 0.140E+03 0.269E+02 -.101E+03 -.668E-03 0.121E-02 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.016751 0.074015 0.055226
3.64319 1.18663 7.19093 -0.077979 -0.052732 -0.088539
2.94523 0.85323 14.25696 -0.064014 -0.031807 -0.079547
0.98016 3.85214 3.50165 -0.002885 -0.024427 -0.041159
0.91191 3.70066 10.83196 -0.049450 0.523416 -0.580056
3.42637 3.59238 5.35134 -0.006254 0.013625 -0.095224
3.36465 3.36349 12.56159 0.026317 0.050622 0.123001
1.25716 6.12920 8.94385 -0.105871 -0.227893 0.216415
3.70061 6.06168 7.17946 -0.039641 -0.000986 0.027883
3.26265 5.73515 14.51499 -0.101148 0.020660 -0.159834
1.10768 8.70983 3.42919 -0.002374 -0.006679 -0.052046
0.86185 8.51466 10.85531 0.395865 -0.189858 -0.029621
3.50580 8.47334 5.34819 -0.024662 -0.026642 -0.098701
3.37670 8.16411 12.63611 0.065834 -0.143856 0.084034
6.08976 1.66641 9.05526 0.029073 -0.054451 -0.235651
8.47391 0.94253 7.21552 0.073378 -0.037094 -0.123177
7.93193 1.18200 14.44937 0.098473 0.014533 -0.053024
5.81565 3.57445 3.47499 0.049863 -0.007618 -0.027191
5.84833 4.11701 10.79491 -0.246713 0.862699 -0.200011
8.25403 3.36542 5.37144 0.011196 0.062735 -0.102131
8.17551 3.43713 12.55435 -0.017597 0.004111 -0.022338
6.16166 6.59339 9.01815 -0.054906 -0.082386 0.094197
8.53625 5.87040 7.14229 0.059476 0.019925 0.008302
7.97960 6.39209 15.22840 0.011425 -0.081770 -0.101545
5.88685 8.45173 3.45303 0.041424 0.001278 -0.014882
5.75108 8.99104 10.84739 0.373708 -0.648024 0.572871
8.35242 8.26439 5.29994 0.008785 0.013438 -0.124789
8.20572 8.33722 12.75557 -0.001011 0.088999 -0.075665
9.40768 3.76523 15.25271 0.025243 -0.090279 0.013767
5.29030 2.09287 15.18504 -0.062559 -0.040070 -0.072468
5.55881 4.97818 16.28149 0.361816 0.004623 0.180308
0.69799 0.14651 2.41642 -0.012494 -0.017637 0.024867
0.79461 0.27824 10.26788 -0.112294 -0.010090 -0.034442
2.93808 2.34424 6.28344 0.006415 0.004510 0.041258
2.91841 1.81297 12.92867 -0.028512 -0.048814 0.005484
1.50512 2.61629 2.51596 0.002321 0.039239 0.015276
1.52236 2.69321 9.71735 -0.026662 -0.160107 -0.062275
4.07524 4.76882 6.27120 0.021238 -0.066890 -0.001354
3.50711 4.24117 13.94202 0.052725 -0.035791 -0.036462
4.53334 3.00847 4.30796 0.029995 -0.021522 0.017070
4.37021 3.65170 11.25589 -0.499596 -0.667375 1.200093
2.17067 4.24195 4.54961 -0.035640 0.020122 0.025206
1.93866 3.96554 12.02568 -0.006307 0.016174 -0.018524
2.60550 0.68284 8.34240 0.022014 -0.004868 -0.009088
1.47408 0.67805 14.93556 -0.015446 -0.009614 -0.032405
0.13701 1.40821 7.86991 -0.032669 0.026708 -0.017542
8.73627 2.23983 15.42794 -0.009413 0.040314 0.009487
0.49536 5.06854 2.56549 -0.005865 -0.018846 0.028161
0.69133 5.13438 10.09884 -0.284803 0.167374 -0.470446
3.00486 7.23003 6.27931 -0.013256 0.046718 -0.001141
3.72465 6.70360 13.26506 0.131072 0.090354 0.081694
1.61609 7.42942 2.49391 0.004005 0.005753 0.027025
1.40408 7.58213 9.65039 -0.036301 0.134122 0.041984
4.11017 9.66701 6.28089 0.020309 -0.021977 0.030205
3.67187 9.20507 13.84941 0.002141 0.023669 -0.003156
4.64460 7.88531 4.34328 0.010036 0.003372 0.039180
4.28641 8.47814 11.32577 0.103925 -0.091740 0.037475
2.27596 9.10900 4.49739 -0.010606 0.024161 0.040614
1.82774 8.40035 12.16998 0.036392 -0.092817 -0.010375
2.70045 5.62431 8.39224 0.062736 0.019542 -0.062592
0.28041 6.25708 7.65577 -0.010652 0.063717 -0.073029
8.96374 5.22084 15.92355 0.096100 -0.023905 0.036439
5.43753 9.62382 2.44379 0.010881 -0.012956 0.018490
5.60880 0.78033 10.33861 0.067091 -0.056786 0.253193
7.96584 1.89758 6.00423 -0.025772 0.021301 0.046302
7.65406 1.95557 13.02770 0.010428 -0.000485 0.023024
6.33914 2.30596 2.53196 -0.011808 0.025561 0.011659
6.42018 3.16217 9.60558 0.081536 -0.050040 0.205280
8.56655 4.33340 6.63840 -0.010995 -0.085031 -0.026201
9.00407 4.16793 13.72415 0.055131 0.017156 0.002134
9.50238 3.20729 4.35038 0.047711 -0.033363 0.008566
9.22310 3.17975 11.40751 1.092722 -0.325347 -1.722895
6.98005 3.94776 4.55312 -0.039793 0.011717 0.020899
6.88293 4.24189 12.04983 0.000232 -0.003182 -0.018503
7.39455 0.94838 8.42524 -0.095313 0.026208 0.088756
6.50423 0.95680 15.23806 0.066910 -0.116142 -0.006181
4.95317 1.81032 7.91203 0.080444 0.017568 0.097434
3.83164 1.46310 15.50039 -0.000319 0.010871 0.023546
5.40081 4.76328 2.47208 -0.007188 -0.004532 -0.002625
5.72889 5.64051 10.25825 -0.195792 0.055617 -0.326852
8.05086 6.77733 5.88571 -0.032931 0.037524 0.012625
8.19913 6.99863 13.70363 0.117529 -0.042682 0.001470
6.37924 7.16884 2.51406 0.010869 0.019531 0.019658
6.31915 8.09314 9.62248 -0.010032 0.126256 -0.043316
8.66875 9.20291 6.59193 0.011630 -0.020515 0.027463
8.64626 9.53123 13.90525 -0.017616 0.065596 0.039554
9.59971 8.13111 4.27945 0.059030 -0.028513 0.026468
9.12757 8.07245 11.38136 -0.683916 0.434488 1.625305
7.08244 8.86113 4.48485 -0.048632 0.037536 0.006995
6.75815 8.82734 12.16128 0.015274 -0.009332 -0.005574
7.56425 6.05952 8.42406 -0.025059 -0.006341 0.003931
6.54183 5.64104 15.15828 -0.139484 -0.176675 -0.109562
5.06937 6.63853 7.82524 0.013506 0.021112 -0.038160
4.13053 5.70655 15.94411 -0.311594 0.118397 -0.167648
5.53489 3.34793 16.16391 0.136853 0.020170 -0.023488
5.26240 2.56858 13.60542 -0.035444 -0.049279 -0.126912
8.06403 7.56891 16.35531 0.050177 0.033975 0.085135
1.18472 3.57043 15.78488 -0.022108 -0.018333 -0.017787
1.74683 6.26858 14.79379 0.043187 0.063864 0.209036
6.10235 5.23001 17.82492 -0.195952 0.269068 -0.324472
3.70380 6.64115 18.63765 -0.704244 0.403065 -0.820339
1.00570 1.09031 2.51267 0.003261 -0.016371 -0.014603
1.94674 2.90037 1.69924 0.007575 -0.015784 -0.006730
0.93543 5.96285 2.56643 0.010439 0.011489 -0.013072
2.04724 7.67811 1.65985 0.000423 -0.016966 0.000363
5.77267 0.81621 2.53088 0.002922 -0.015454 -0.029166
6.71537 2.57148 1.67677 0.000020 -0.012424 0.001201
5.77530 5.68547 2.53725 0.013421 0.018554 -0.012818
6.76885 7.42156 1.66092 0.003548 -0.020007 0.002049
5.99756 2.19286 13.07360 0.041564 -0.037033 -0.066678
0.79131 0.12117 14.51204 -0.010083 0.006325 0.005816
7.47899 8.33870 16.27234 -0.023869 0.032846 -0.000503
1.46269 2.63242 15.83384 -0.004478 0.012531 -0.000838
1.23133 5.95140 15.55635 0.148260 -0.036607 0.099867
7.07031 5.19828 17.96881 -0.379344 0.085755 -0.063921
4.53546 6.15595 18.69131 0.579572 -0.248886 0.235688
3.56172 6.66954 17.65359 -0.002852 0.013024 0.919847
-----------------------------------------------------------------------------------
total drift: 0.072692 0.101016 0.030085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0066685050 eV
energy without entropy= -847.0182643503 energy(sigma->0) = -847.01053379
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.958 0.483 2.061
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
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 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.475 2.046
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 1.945
29 0.623 0.957 0.475 2.055
30 0.629 0.984 0.501 2.114
31 0.623 0.964 0.486 2.073
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.001 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 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.984 0.005 4.223
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 4.236
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 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 2.976 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.237 2.968 0.006 4.210
95 1.233 2.997 0.005 4.235
96 1.245 2.987 0.010 4.242
97 1.243 2.959 0.011 4.212
98 1.245 2.958 0.011 4.214
99 1.242 2.963 0.010 4.216
100 1.238 2.956 0.010 4.205
101 1.251 2.931 0.015 4.197
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.159 0.006 0.000 0.165
117 0.151 0.005 0.000 0.156
--------------------------------------------------
tot 108.12 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1036.960
User time (sec): 847.271
System time (sec): 189.690
Elapsed time (sec): 1038.480
Maximum memory used (kb): 945192.
Average memory used (kb): N/A
Minor page faults: 305339
Major page faults: 0
Voluntary context switches: 22129