./iterations/neb0_image02_iter18_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 01:20:12
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 1.59 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 1.66 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 0.331 0.590 0.619- 39 1.62 99 1.64 51 1.64 94 1.69
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 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 1.58 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.568 0.513 0.696- 92 1.64 94 1.64 95 1.65 100 1.67
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.59 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.658- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.379 0.687 0.565- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 12 1.63 14 1.63
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 0.535 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 0.200 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.58 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 30 1.62 3 1.64
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 0.840 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.647- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.587 0.680- 31 1.64 10 1.69
95 0.568 0.344 0.691- 30 1.62 31 1.65
96 0.540 0.264 0.581- 110 0.98 30 1.66
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.174 0.642 0.630- 114 0.97 10 1.64
100 0.631 0.531 0.762- 115 0.99 31 1.67
101 0.376 0.684 0.795- 117 0.96 116 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 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.731 0.533 0.770- 100 0.99
116 0.462 0.633 0.797- 101 0.98
117 0.362 0.687 0.754- 101 0.96
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
0.302488950 0.087861110 0.608683860
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345067950 0.345391620 0.536177840
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.331338240 0.589790790 0.618504790
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345927220 0.838709850 0.539134060
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814472150 0.121189880 0.616722670
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838651500 0.352508960 0.535799710
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817964030 0.655619060 0.650380450
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841652500 0.855324340 0.544456860
0.965029350 0.386066920 0.651036070
0.543270030 0.215252450 0.648491410
0.568168160 0.512846350 0.696237960
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299398940 0.186081420 0.551965300
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358827030 0.436415510 0.594839420
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198678020 0.407099190 0.513298320
0.267386660 0.070075480 0.356091680
0.151837360 0.069215150 0.637742360
0.014060210 0.144516440 0.335923740
0.897139180 0.229415460 0.658489760
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379052140 0.687438500 0.564853660
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376950200 0.944718570 0.591203490
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.186967150 0.862999770 0.519542090
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919987450 0.535428600 0.679735750
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785194420 0.200469420 0.556101590
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923953350 0.427239630 0.585735130
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706025870 0.435213040 0.514378440
0.758857240 0.097326340 0.359627710
0.668049680 0.097938860 0.650586500
0.508313220 0.185781620 0.337721450
0.392910560 0.150969980 0.661798890
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839738480 0.717792630 0.584936120
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886882650 0.977814230 0.593633730
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693191860 0.905842810 0.519086070
0.776272950 0.621851440 0.359577360
0.668936630 0.579889990 0.647449500
0.520238550 0.681272050 0.334016810
0.422305450 0.587445960 0.679668950
0.568198220 0.344275870 0.690616800
0.539903290 0.264431890 0.580847510
0.828023670 0.777578610 0.698390850
0.121188520 0.366780780 0.673974760
0.174197020 0.642428250 0.629596830
0.631139340 0.531439400 0.762130020
0.376094750 0.683674130 0.795083990
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
0.615253280 0.224973370 0.558245910
0.081904610 0.012390210 0.619503510
0.766825260 0.855803240 0.694412210
0.149923050 0.270589080 0.675973150
0.126052590 0.610878090 0.663568920
0.730938690 0.532655580 0.769648110
0.462199330 0.632920580 0.797400970
0.361930450 0.687109410 0.754436810
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
0.30248895 0.08786111 0.60868386
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34506795 0.34539162 0.53617784
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33133824 0.58979079 0.61850479
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34592722 0.83870985 0.53913406
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81447215 0.12118988 0.61672267
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83865150 0.35250896 0.53579971
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81796403 0.65561906 0.65038045
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84165250 0.85532434 0.54445686
0.96502935 0.38606692 0.65103607
0.54327003 0.21525245 0.64849141
0.56816816 0.51284635 0.69623796
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29939894 0.18608142 0.55196530
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35882703 0.43641551 0.59483942
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19867802 0.40709919 0.51329832
0.26738666 0.07007548 0.35609168
0.15183736 0.06921515 0.63774236
0.01406021 0.14451644 0.33592374
0.89713918 0.22941546 0.65848976
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37905214 0.68743850 0.56485366
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37695020 0.94471857 0.59120349
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18696715 0.86299977 0.51954209
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91998745 0.53542860 0.67973575
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78519442 0.20046942 0.55610159
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92395335 0.42723963 0.58573513
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70602587 0.43521304 0.51437844
0.75885724 0.09732634 0.35962771
0.66804968 0.09793886 0.65058650
0.50831322 0.18578162 0.33772145
0.39291056 0.15096998 0.66179889
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83973848 0.71779263 0.58493612
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88688265 0.97781423 0.59363373
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69319186 0.90584281 0.51908607
0.77627295 0.62185144 0.35957736
0.66893663 0.57988999 0.64744950
0.52023855 0.68127205 0.33401681
0.42230545 0.58744596 0.67966895
0.56819822 0.34427587 0.69061680
0.53990329 0.26443189 0.58084751
0.82802367 0.77757861 0.69839085
0.12118852 0.36678078 0.67397476
0.17419702 0.64242825 0.62959683
0.63113934 0.53143940 0.76213002
0.37609475 0.68367413 0.79508399
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
0.61525328 0.22497337 0.55824591
0.08190461 0.01239021 0.61950351
0.76682526 0.85580324 0.69441221
0.14992305 0.27058908 0.67597315
0.12605259 0.61087809 0.66356892
0.73093869 0.53265558 0.76964811
0.46219933 0.63292058 0.79740097
0.36193045 0.68710941 0.75443681
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94754913 0.85614677 14.26005069
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36245253 3.36560647 12.56140286
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.22866584 5.74711019 14.49013230
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37082553 8.17265717 12.63066023
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93647726 1.18091297 14.44838136
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17208858 3.43496011 12.55254415
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97050326 6.38856192 15.23690506
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20133129 8.33455407 12.75536109
9.40355480 3.76195961 15.25226472
5.29379702 2.09748875 15.19264924
5.53641236 4.99733895 16.31124013
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91743908 1.81323690 12.93126642
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49652540 4.25257238 13.93570758
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93598220 3.96690478 12.02538879
2.60550118 0.68283790 8.34240193
1.47955182 0.67445457 14.94082393
0.13700719 1.40821444 7.86991389
8.74201125 2.23549766 15.42688738
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69360535 6.69862072 13.23321079
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67312337 9.20564006 13.85052618
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82186774 8.40934592 12.17166583
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96465211 5.21738762 15.92463164
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65118569 1.95343818 13.02817010
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00329711 4.16315967 13.72241519
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.87974201 4.24085513 12.05069349
7.39454778 0.94837900 8.42524291
6.50968986 0.95434759 15.24173233
4.95316668 1.81031556 7.91203006
3.82864623 1.47109980 15.50441262
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18268047 6.99440108 13.70369624
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64206834 9.52813476 13.90746106
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75468331 8.82682221 12.16098234
7.56425203 6.05951942 8.42406333
6.51833258 5.65063363 15.16823970
5.06937091 6.63853286 7.82523894
4.11507944 5.72426142 15.92306667
5.53670528 3.35473425 16.17954939
5.26099043 2.57670895 13.60790959
8.06852761 7.57697480 16.36167735
1.18089972 3.57402929 15.78966501
1.69743151 6.26002645 14.74999306
6.15002369 5.17851557 17.85493823
3.66478759 6.66193950 18.62697329
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
5.99522484 2.19221251 13.07840654
0.79810473 0.12073417 14.51352999
7.47219072 8.33922063 16.26846704
1.46089817 2.63670658 15.83648265
1.22829677 5.95259159 15.54588032
7.12250050 5.19036642 18.03106963
4.50381818 6.16738067 18.68125476
3.52676612 6.69541397 17.67470416
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229457E+04 (-0.2386193E+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 = 45830.07923191
-Hartree energ DENC = -75939.21446427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66438454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01776516
eigenvalues EBANDS = -1934.11385212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.45745130 eV
energy without entropy = 4229.47521646 energy(sigma->0) = 4229.46337302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4659594E+04 (-0.4559552E+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 = 45830.07923191
-Hartree energ DENC = -75939.21446427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66438454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176304
eigenvalues EBANDS = -6593.73759260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.13676097 eV
energy without entropy = -430.14852402 energy(sigma->0) = -430.14068199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129738E+03 (-0.5107629E+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 = 45830.07923191
-Hartree energ DENC = -75939.21446427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66438454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01558070
eigenvalues EBANDS = -7106.71519304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.11054376 eV
energy without entropy = -943.12612445 energy(sigma->0) = -943.11573732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225787E+02 (-0.1221155E+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 = 45830.07923191
-Hartree energ DENC = -75939.21446427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66438454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01522034
eigenvalues EBANDS = -7118.97270411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.36841519 eV
energy without entropy = -955.38363553 energy(sigma->0) = -955.37348863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4039532E+00 (-0.4034044E+00)
number of electron 559.9999594 magnetization
augmentation part 51.8845673 magnetization
Broyden mixing:
rms(total) = 0.81170E+01 rms(broyden)= 0.81113E+01
rms(prec ) = 0.84290E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -75939.21446427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66438454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01511004
eigenvalues EBANDS = -7119.37654701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.77236838 eV
energy without entropy = -955.78747842 energy(sigma->0) = -955.77740506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080843E+03 (-0.4712754E+02)
number of electron 559.9999664 magnetization
augmentation part 42.2346279 magnetization
Broyden mixing:
rms(total) = 0.37605E+01 rms(broyden)= 0.37582E+01
rms(prec ) = 0.37932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77244.53633704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.62220424
PAW double counting = 45864.80408341 -45468.14838685
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5766.23765815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.68809553 eV
energy without entropy = -847.69969149 energy(sigma->0) = -847.69196085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4606738E+00 (-0.1440637E+01)
number of electron 559.9999667 magnetization
augmentation part 41.5591028 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14606E+01
rms(prec ) = 0.14888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.2773 1.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77451.42028302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.70892197
PAW double counting = 65445.08103629 -65048.07462839
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5570.33046735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22742175 eV
energy without entropy = -847.23901759 energy(sigma->0) = -847.23128703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3301804E+00 (-0.9635088E-01)
number of electron 559.9999666 magnetization
augmentation part 41.7711760 magnetization
Broyden mixing:
rms(total) = 0.59446E+00 rms(broyden)= 0.59445E+00
rms(prec ) = 0.61166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0861 1.0861 2.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77547.93842033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.66965605
PAW double counting = 75430.20424919 -75033.25149043
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5477.38923453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89724131 eV
energy without entropy = -846.90883715 energy(sigma->0) = -846.90110659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4155642E-01 (-0.4112794E-01)
number of electron 559.9999667 magnetization
augmentation part 41.6965989 magnetization
Broyden mixing:
rms(total) = 0.85563E-01 rms(broyden)= 0.85519E-01
rms(prec ) = 0.95808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.5201 1.0367 1.0367 1.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77671.92309809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58436741
PAW double counting = 83260.98888043 -82864.60632534
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5358.70750804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85568488 eV
energy without entropy = -846.86728073 energy(sigma->0) = -846.85955016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7057724E-02 (-0.7099922E-02)
number of electron 559.9999667 magnetization
augmentation part 41.6539253 magnetization
Broyden mixing:
rms(total) = 0.59390E-01 rms(broyden)= 0.59361E-01
rms(prec ) = 0.67341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.5544 1.6607 1.0258 1.0258 0.6533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77694.68553391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12553243
PAW double counting = 82821.46797686 -82425.05018195
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5336.52853477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86274261 eV
energy without entropy = -846.87433845 energy(sigma->0) = -846.86660789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5812395E-04 (-0.6560610E-03)
number of electron 559.9999667 magnetization
augmentation part 41.6672085 magnetization
Broyden mixing:
rms(total) = 0.33600E-01 rms(broyden)= 0.33597E-01
rms(prec ) = 0.42149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.5057 2.2407 1.0300 1.0300 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77705.34353785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23272725
PAW double counting = 82611.77333978 -82215.27537454
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.05795411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86280073 eV
energy without entropy = -846.87439657 energy(sigma->0) = -846.86666601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1393922E-02 (-0.6713014E-03)
number of electron 559.9999667 magnetization
augmentation part 41.6677175 magnetization
Broyden mixing:
rms(total) = 0.11597E-01 rms(broyden)= 0.11585E-01
rms(prec ) = 0.20540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.9431 2.5205 1.1452 1.1452 0.9022 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77722.00913422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37226821
PAW double counting = 82292.04007551 -81895.47719742
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5309.59820548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86419465 eV
energy without entropy = -846.87579050 energy(sigma->0) = -846.86805993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3193508E-02 (-0.4182609E-03)
number of electron 559.9999667 magnetization
augmentation part 41.6728633 magnetization
Broyden mixing:
rms(total) = 0.13226E-01 rms(broyden)= 0.13220E-01
rms(prec ) = 0.17340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
3.1032 2.5433 1.1477 1.1477 1.1415 1.1415 0.8885 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77734.44150350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44322249
PAW double counting = 82192.03501940 -81795.42431989
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.28780540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86738816 eV
energy without entropy = -846.87898401 energy(sigma->0) = -846.87125344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3784234E-02 (-0.2773041E-03)
number of electron 559.9999667 magnetization
augmentation part 41.6722025 magnetization
Broyden mixing:
rms(total) = 0.92254E-02 rms(broyden)= 0.92171E-02
rms(prec ) = 0.12111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
3.4622 2.4534 2.1575 1.1356 1.1356 0.8971 1.0384 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77741.65160976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46951349
PAW double counting = 82239.66989002 -81843.05859949
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.10836540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87117239 eV
energy without entropy = -846.88276824 energy(sigma->0) = -846.87503768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4634277E-02 (-0.1158784E-03)
number of electron 559.9999667 magnetization
augmentation part 41.6703549 magnetization
Broyden mixing:
rms(total) = 0.35739E-02 rms(broyden)= 0.35679E-02
rms(prec ) = 0.54060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
4.7329 2.7643 2.4880 1.0765 1.0765 1.0827 1.0827 0.9219 0.9219 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77750.17410227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50497157
PAW double counting = 82334.18380997 -81937.57876320
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.61972148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87580667 eV
energy without entropy = -846.88740252 energy(sigma->0) = -846.87967195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2192904E-02 (-0.4157727E-04)
number of electron 559.9999667 magnetization
augmentation part 41.6691354 magnetization
Broyden mixing:
rms(total) = 0.36323E-02 rms(broyden)= 0.36310E-02
rms(prec ) = 0.43098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
5.3102 2.8271 2.4729 1.0246 1.0246 1.0311 1.0311 1.1986 1.1216 0.9533
0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77754.37557724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51012895
PAW double counting = 82351.75438631 -81955.15337026
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.42156608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87799957 eV
energy without entropy = -846.88959542 energy(sigma->0) = -846.88186486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1060912E-02 (-0.2030874E-04)
number of electron 559.9999667 magnetization
augmentation part 41.6692461 magnetization
Broyden mixing:
rms(total) = 0.24664E-02 rms(broyden)= 0.24647E-02
rms(prec ) = 0.29278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
5.6371 2.8278 2.4573 1.3052 1.3052 1.3252 1.0533 1.0533 0.8703 0.8703
0.9935 0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77755.59300283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50565289
PAW double counting = 82336.81841134 -81940.21838845
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.19973218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87906049 eV
energy without entropy = -846.89065633 energy(sigma->0) = -846.88292577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.6909023E-03 (-0.2801852E-05)
number of electron 559.9999667 magnetization
augmentation part 41.6694864 magnetization
Broyden mixing:
rms(total) = 0.13069E-02 rms(broyden)= 0.13066E-02
rms(prec ) = 0.16732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
6.8896 3.2083 2.5439 2.4771 0.9707 0.9707 1.1819 1.1819 1.0484 1.0484
0.8742 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77756.26693011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50266698
PAW double counting = 82326.29147812 -81929.69222369
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.52274144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87975139 eV
energy without entropy = -846.89134723 energy(sigma->0) = -846.88361667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5386160E-03 (-0.3985083E-05)
number of electron 559.9999667 magnetization
augmentation part 41.6698340 magnetization
Broyden mixing:
rms(total) = 0.67578E-03 rms(broyden)= 0.67502E-03
rms(prec ) = 0.82188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
7.1168 3.4065 2.6113 2.4837 1.2298 1.2298 0.9889 0.9889 1.0255 1.0255
0.8721 0.8721 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77756.97351300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50011504
PAW double counting = 82319.51827197 -81922.91981333
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.81334944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88029000 eV
energy without entropy = -846.89188585 energy(sigma->0) = -846.88415529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.9405675E-04 (-0.2855282E-05)
number of electron 559.9999667 magnetization
augmentation part 41.6695814 magnetization
Broyden mixing:
rms(total) = 0.63908E-03 rms(broyden)= 0.63807E-03
rms(prec ) = 0.71357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
7.3729 3.5464 2.8135 2.4769 1.2734 1.2734 0.9841 0.9841 1.1954 1.0240
1.0240 0.9173 0.9173 0.7924 0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77757.09974388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50261296
PAW double counting = 82320.93342310 -81924.33482162
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.68985337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88038406 eV
energy without entropy = -846.89197991 energy(sigma->0) = -846.88424934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3724328E-04 (-0.3348407E-06)
number of electron 559.9999667 magnetization
augmentation part 41.6697037 magnetization
Broyden mixing:
rms(total) = 0.57172E-03 rms(broyden)= 0.57168E-03
rms(prec ) = 0.61753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
7.4638 3.7716 2.8296 2.4553 1.7151 1.2352 1.2352 1.0559 1.0559 0.8614
0.8894 0.8894 0.9595 0.9595 0.9732 0.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77757.14911338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50256434
PAW double counting = 82320.38778998 -81923.78811847
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.64154251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88042130 eV
energy without entropy = -846.89201715 energy(sigma->0) = -846.88428659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2020193E-04 (-0.2113844E-06)
number of electron 559.9999667 magnetization
augmentation part 41.6697476 magnetization
Broyden mixing:
rms(total) = 0.26533E-03 rms(broyden)= 0.26523E-03
rms(prec ) = 0.29731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9022
7.8121 4.6523 2.9270 2.4993 2.2064 0.9872 0.9872 1.2403 1.2403 0.9815
0.9815 1.0206 1.0206 1.0332 1.0332 0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77757.18738688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50303180
PAW double counting = 82322.56323749 -81925.96296913
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.60435354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88044151 eV
energy without entropy = -846.89203735 energy(sigma->0) = -846.88430679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8086739E-05 (-0.1697833E-06)
number of electron 559.9999667 magnetization
augmentation part 41.6697476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.07923191
-Hartree energ DENC = -77757.23971620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50373171
PAW double counting = 82323.04351261 -81926.44306060
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.55291585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88044959 eV
energy without entropy = -846.89204544 energy(sigma->0) = -846.88431488
--------------------------------------------------------------------------------------------------------
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 -90.3034 2 -90.2966 3 -90.2382 4 -89.9476 5 -90.0636
6 -90.2162 7 -90.4266 8 -90.1830 9 -90.2391 10 -90.3444
11 -89.9192 12 -90.4335 13 -90.2035 14 -90.3656 15 -90.4538
16 -90.2772 17 -91.1874 18 -89.9620 19 -90.3937 20 -90.1875
21 -90.4710 22 -90.2407 23 -90.1697 24 -90.6757 25 -89.9403
26 -90.5784 27 -90.1812 28 -91.1923 29 -90.8008 30 -90.6543
31 -90.7042 32 -75.4336 33 -76.3050 34 -76.1476 35 -76.0154
36 -76.4483 37 -76.1214 38 -76.1399 39 -75.9019 40 -76.0555
41 -76.2431 42 -76.0642 43 -75.7248 44 -76.1930 45 -76.3234
46 -76.1923 47 -76.7591 48 -75.4626 49 -75.9742 50 -76.0995
51 -76.1802 52 -76.4144 53 -76.2188 54 -76.1555 55 -76.2302
56 -76.0430 57 -76.3516 58 -76.0436 59 -76.3789 60 -76.1191
61 -76.0714 62 -76.5530 63 -75.4634 64 -76.5084 65 -76.1292
66 -76.9363 67 -76.5010 68 -76.4299 69 -76.1134 70 -76.6024
71 -76.0663 72 -76.3676 73 -76.0507 74 -76.5498 75 -76.2700
76 -76.7913 77 -76.2874 78 -76.3862 79 -75.4892 80 -76.1096
81 -76.0846 82 -76.5111 83 -76.4827 84 -76.2435 85 -76.1559
86 -76.9373 87 -76.0417 88 -76.5286 89 -76.0327 90 -76.4896
91 -76.1771 92 -76.2406 93 -76.1871 94 -76.4465 95 -76.4966
96 -76.5386 97 -76.3309 98 -76.3743 99 -76.1281 100 -76.3434
101 -74.8269 102 -38.9214 103 -40.6573 104 -38.9570 105 -40.6082
106 -38.9362 107 -40.7058 108 -38.9646 109 -40.6842 110 -40.4649
111 -40.3417 112 -40.5812 113 -40.2553 114 -40.2045 115 -40.4619
116 -38.7892 117 -38.9899
E-fermi : -1.3429 XC(G=0): -6.1503 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1830 2.00000
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260 -3.0763 2.00000
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263 -3.0295 2.00000
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265 -2.9812 2.00000
266 -2.9643 2.00000
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270 -2.8391 2.00000
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275 -2.6551 2.00000
276 -2.5553 2.00000
277 -2.4969 2.00000
278 -2.4702 2.00000
279 -2.4195 2.00000
280 -1.5113 2.00010
281 2.5166 -0.00000
282 3.1375 -0.00000
283 3.5992 -0.00000
284 3.8966 -0.00000
285 4.3492 0.00000
286 4.4692 0.00000
287 4.5000 0.00000
288 4.5549 0.00000
289 4.5923 0.00000
290 4.7913 0.00000
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292 4.9548 0.00000
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294 5.1958 0.00000
295 5.2394 0.00000
296 5.2952 0.00000
297 5.3523 0.00000
298 5.3801 0.00000
299 5.4304 0.00000
300 5.4659 0.00000
301 5.5877 0.00000
302 5.6214 0.00000
303 5.7074 0.00000
304 5.7256 0.00000
305 5.8585 0.00000
306 5.8917 0.00000
307 5.9427 0.00000
308 6.0022 0.00000
309 6.0583 0.00000
310 6.1004 0.00000
311 6.1968 0.00000
312 6.2272 0.00000
313 6.2432 0.00000
314 6.2463 0.00000
315 6.3264 0.00000
316 6.3518 0.00000
317 6.3678 0.00000
318 6.4132 0.00000
319 6.4243 0.00000
320 6.4783 0.00000
321 6.5343 0.00000
322 6.5502 0.00000
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331 6.8080 0.00000
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333 6.8653 0.00000
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335 6.9019 0.00000
336 6.9261 0.00000
337 6.9602 0.00000
338 7.0016 0.00000
339 7.0446 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.075 -0.082 -0.008 -0.033
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0.016 -0.010 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 57467.54462 57429.60997-69067.26397 -81.78940 406.33369 -153.74677
Hartree 67409.13137 67131.84942-56783.63161 2.84733 445.04351 -104.55207
E(xc) -2610.61667 -2609.13445 -2610.62345 0.59366 -0.14227 -0.38912
Local ************************117949.31947 83.03378 -870.77265 227.11612
n-local -800.15789 -795.56659 -782.36338 -11.03279 -4.99941 0.96341
augment 335.36310 332.21820 329.66768 1.01963 1.72014 1.83648
Kinetic 10528.73741 10478.78096 10437.84562 13.80157 25.78914 25.60232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9931181 -25.0581998 -43.4524482 8.4737897 2.9721606 -3.1696158
in kB -14.3998761 -18.0479589 -31.2962624 6.1031761 2.1406738 -2.2828893
external PRESSURE = -21.2480324 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.475E+01 0.110E+02 0.733E+02 -.430E+01 -.102E+02 -.732E+02 -.440E+00 -.732E+00 -.513E-01 -.194E-04 -.981E-04 -.267E-03
0.231E+01 0.780E+01 0.231E+03 -.247E+01 -.759E+01 -.231E+03 0.832E-01 -.257E+00 -.309E+00 -.246E-04 -.649E-04 0.147E-03
0.436E+02 0.565E+02 -.457E+03 -.435E+02 -.575E+02 0.457E+03 -.445E-01 0.918E+00 -.904E-01 0.535E-04 -.278E-03 0.395E-03
0.243E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.629E-04 0.234E-04 0.151E-03
0.182E+02 0.111E+00 -.768E+02 -.153E+02 0.124E+01 0.774E+02 -.293E+01 -.828E+00 -.124E+01 -.880E-04 -.554E-04 -.443E-03
0.814E+01 0.283E+00 0.375E+03 -.796E+01 -.103E+00 -.375E+03 -.184E+00 -.166E+00 0.291E+00 -.609E-04 -.442E-04 0.352E-03
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0.200E+02 -.712E+02 -.465E+03 -.228E+02 0.693E+02 0.463E+03 0.290E+01 0.171E+01 0.295E+01 0.359E-04 0.384E-03 0.835E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.221E-05 -.525E-04 -.149E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.102E-04 -.497E-04 -.380E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.290E-04 -.259E-04 0.136E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.125E-04 0.773E-04 -.117E-03
-.337E+02 0.384E+02 -.274E+02 0.394E+02 -.414E+02 0.230E+02 -.575E+01 0.297E+01 0.438E+01 -.146E-04 -.422E-04 0.247E-04
0.458E+02 0.544E+02 -.961E+02 -.517E+02 -.591E+02 0.928E+02 0.581E+01 0.463E+01 0.338E+01 -.160E-04 -.106E-03 0.599E-04
0.477E+02 -.755E+02 -.145E+03 -.526E+02 0.821E+02 0.145E+03 0.500E+01 -.659E+01 0.533E+00 -.722E-04 -.473E-04 0.137E-03
-.255E+02 0.750E+02 -.163E+03 0.280E+02 -.827E+02 0.163E+03 -.251E+01 0.774E+01 -.510E+00 0.397E-04 -.422E-04 0.258E-03
0.316E+02 -.371E+01 -.201E+03 -.357E+02 0.121E+01 0.208E+03 0.416E+01 0.248E+01 -.672E+01 0.524E-05 0.581E-04 0.328E-03
-.881E+02 -.593E+00 -.159E+03 0.949E+02 0.792E+00 0.160E+03 -.764E+01 -.113E+00 -.167E+01 -.584E-04 0.639E-04 0.118E-03
-.538E+02 0.252E+02 -.127E+03 0.610E+02 -.293E+02 0.128E+03 -.707E+01 0.413E+01 -.705E+00 -.149E-03 0.779E-04 0.115E-03
0.315E+02 -.282E+02 -.569E+02 -.332E+02 0.287E+02 0.479E+02 0.141E+01 -.393E+00 0.847E+01 -.536E-04 0.622E-04 0.273E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.324E+02 0.954E+02 0.576E-12 0.277E-12 0.408E-11 0.139E+03 0.325E+02 -.954E+02 -.756E-03 0.106E-02 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.010552 0.071152 0.067988
3.64319 1.18663 7.19093 -0.077569 -0.051825 -0.079873
2.94755 0.85615 14.26005 -0.024133 -0.049206 -0.070321
0.98016 3.85214 3.50165 -0.003172 -0.025031 -0.032323
0.91191 3.70066 10.83196 -0.101812 0.517772 -0.611490
3.42637 3.59238 5.35134 -0.006010 0.013256 -0.086476
3.36245 3.36561 12.56140 0.045620 0.033153 0.120166
1.25716 6.12920 8.94385 -0.108975 -0.239972 0.225552
3.70061 6.06168 7.17946 -0.038724 -0.001184 0.036311
3.22867 5.74711 14.49013 0.145642 -0.116882 0.029443
1.10768 8.70983 3.42919 -0.002938 -0.006091 -0.043136
0.86185 8.51466 10.85531 0.312089 -0.152765 -0.066287
3.50580 8.47334 5.34819 -0.024429 -0.026527 -0.090101
3.37083 8.17266 12.63066 0.052365 -0.102575 0.078299
6.08976 1.66641 9.05526 0.028361 -0.053218 -0.227264
8.47391 0.94253 7.21552 0.075513 -0.035408 -0.113595
7.93648 1.18091 14.44838 -0.011583 -0.015711 -0.013825
5.81565 3.57445 3.47499 0.049916 -0.008284 -0.018389
5.84833 4.11701 10.79491 -0.288882 0.859305 -0.213329
8.25403 3.36542 5.37144 0.011238 0.061559 -0.093118
8.17209 3.43496 12.55254 0.038997 0.005592 0.000649
6.16166 6.59339 9.01815 -0.055528 -0.084496 0.103407
8.53625 5.87040 7.14229 0.059571 0.020691 0.017038
7.97050 6.38856 15.23691 -0.103918 -0.025117 -0.119821
5.88685 8.45173 3.45303 0.041392 0.001844 -0.005904
5.75108 8.99104 10.84739 0.351781 -0.637165 0.543698
8.35242 8.26439 5.29994 0.008772 0.012875 -0.115662
8.20133 8.33455 12.75536 0.031689 0.041390 -0.023402
9.40355 3.76196 15.25226 0.087323 -0.022463 0.000191
5.29380 2.09749 15.19265 -0.050944 0.119774 -0.018498
5.53641 4.99734 16.31124 0.924602 -0.377725 -0.018567
0.69799 0.14651 2.41642 -0.012557 -0.016946 0.021565
0.79461 0.27824 10.26788 -0.113721 0.002214 -0.059573
2.93808 2.34424 6.28344 0.006239 0.006681 0.036728
2.91744 1.81324 12.93127 -0.016445 0.010283 -0.026870
1.50512 2.61629 2.51596 0.002635 0.038296 0.012035
1.52236 2.69321 9.71735 -0.023457 -0.162167 -0.066057
4.07524 4.76882 6.27120 0.020865 -0.068908 -0.005781
3.49653 4.25257 13.93571 0.066862 -0.150166 -0.035788
4.53334 3.00847 4.30796 0.031945 -0.021275 0.012560
4.37021 3.65170 11.25589 -0.531012 -0.674788 1.205027
2.17067 4.24195 4.54961 -0.037966 0.020455 0.020567
1.93598 3.96690 12.02539 0.029406 -0.007906 -0.010362
2.60550 0.68284 8.34240 0.025711 -0.005416 -0.014159
1.47955 0.67445 14.94082 -0.040103 0.005196 -0.006253
0.13701 1.40821 7.86991 -0.035812 0.027160 -0.024366
8.74201 2.23550 15.42689 -0.019428 0.015543 0.015422
0.49536 5.06854 2.56549 -0.005934 -0.017517 0.024507
0.69133 5.13438 10.09884 -0.285723 0.176419 -0.484604
3.00486 7.23003 6.27931 -0.013612 0.048956 -0.005495
3.69361 6.69862 13.23321 0.173689 0.125172 0.173038
1.61609 7.42942 2.49391 0.004514 0.004379 0.023383
1.40408 7.58213 9.65039 -0.027357 0.138132 0.055704
4.11017 9.66701 6.28089 0.020086 -0.024410 0.025678
3.67312 9.20564 13.85053 -0.000563 -0.007143 -0.016845
4.64460 7.88531 4.34328 0.012010 0.003420 0.034532
4.28641 8.47814 11.32577 0.111327 -0.044372 -0.024334
2.27596 9.10900 4.49739 -0.012839 0.024201 0.035915
1.82187 8.40935 12.17167 0.056275 -0.052979 -0.003033
2.70045 5.62431 8.39224 0.064489 0.021025 -0.067186
0.28041 6.25708 7.65577 -0.011511 0.065511 -0.076744
8.96465 5.21739 15.92463 -0.073556 0.066503 0.008667
5.43753 9.62382 2.44379 0.010598 -0.012328 0.015038
5.60880 0.78033 10.33861 0.066630 -0.053487 0.246500
7.96584 1.89758 6.00423 -0.026382 0.023552 0.041526
7.65119 1.95344 13.02817 0.023198 0.016314 -0.003148
6.33914 2.30596 2.53196 -0.011657 0.024685 0.008648
6.42018 3.16217 9.60558 0.083955 -0.051816 0.200909
8.56655 4.33340 6.63840 -0.011283 -0.086752 -0.030604
9.00330 4.16316 13.72242 0.032754 0.022457 0.032393
9.50238 3.20729 4.35038 0.050005 -0.032618 0.003927
9.22310 3.17975 11.40751 1.054951 -0.332270 -1.719873
6.98005 3.94776 4.55312 -0.042194 0.012115 0.016226
6.87974 4.24086 12.05069 0.034469 -0.002880 -0.009877
7.39455 0.94838 8.42524 -0.093907 0.025547 0.084449
6.50969 0.95435 15.24173 -0.070300 0.024614 -0.019752
4.95317 1.81032 7.91203 0.078079 0.017109 0.092711
3.82865 1.47110 15.50441 0.112844 0.003598 -0.002220
5.40081 4.76328 2.47208 -0.007484 -0.003067 -0.006272
5.72889 5.64051 10.25825 -0.191999 0.059567 -0.334191
8.05086 6.77733 5.88571 -0.033251 0.039541 0.008066
8.18268 6.99440 13.70370 0.130952 -0.040480 0.092208
6.37924 7.16884 2.51406 0.011047 0.018234 0.016113
6.31915 8.09314 9.62248 -0.013400 0.124802 -0.046447
8.66875 9.20291 6.59193 0.011188 -0.023067 0.022530
8.64207 9.52813 13.90746 0.033104 0.012168 -0.014679
9.59971 8.13111 4.27945 0.061424 -0.028039 0.021757
9.12757 8.07245 11.38136 -0.734881 0.420478 1.654600
7.08244 8.86113 4.48485 -0.051034 0.037637 0.002279
6.75468 8.82682 12.16098 0.045857 -0.005290 0.005025
7.56425 6.05952 8.42406 -0.022810 -0.006636 -0.001100
6.51833 5.65063 15.16824 0.053589 -0.060980 0.110300
5.06937 6.63853 7.82524 0.010898 0.021171 -0.042981
4.11508 5.72426 15.92307 -0.391509 0.112354 0.042395
5.53671 3.35473 16.17955 -0.028391 0.080031 -0.155615
5.26099 2.57671 13.60791 0.009082 -0.114893 0.013404
8.06853 7.57697 16.36168 -0.014420 -0.079037 -0.050394
1.18090 3.57403 15.78967 -0.021793 -0.032189 -0.027858
1.69743 6.26003 14.74999 0.305952 0.026132 0.306639
6.15002 5.17852 17.85494 -0.344591 0.470318 -0.422127
3.66479 6.66194 18.62697 0.082597 0.011803 0.607018
1.00570 1.09031 2.51267 0.003149 -0.016529 -0.013873
1.94674 2.90037 1.69924 0.007530 -0.015832 -0.005458
0.93543 5.96285 2.56643 0.010179 0.011076 -0.012062
2.04724 7.67811 1.65985 0.000271 -0.016560 0.001991
5.77267 0.81621 2.53088 0.002923 -0.015459 -0.028460
6.71537 2.57148 1.67677 0.000069 -0.012441 0.002193
5.77530 5.68547 2.53725 0.013359 0.018177 -0.011821
6.76885 7.42156 1.66092 0.003711 -0.019712 0.003560
5.99522 2.19221 13.07841 -0.002814 -0.004687 -0.049022
0.79810 0.12073 14.51353 -0.047575 -0.021263 -0.008889
7.47219 8.33922 16.26847 0.023873 -0.008298 0.010035
1.46090 2.63671 15.83648 0.010621 0.009564 0.003570
1.22830 5.95259 15.54588 0.039234 -0.019460 0.101900
7.12250 5.19037 18.03107 -0.856842 0.084707 -0.392869
4.50382 6.16738 18.68125 0.117664 0.024928 0.272628
3.52677 6.69541 17.67470 -0.258500 0.091121 -0.570182
-----------------------------------------------------------------------------------
total drift: 0.079378 0.098265 0.043128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8804495932 eV
energy without entropy= -846.8920454395 energy(sigma->0) = -846.88431488
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.953 0.478 2.051
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.512 2.116
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 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.940 0.464 2.024
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.958 0.476 2.057
30 0.627 0.974 0.491 2.092
31 0.616 0.941 0.467 2.024
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 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
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 2.992 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 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.980 0.006 4.227
93 1.231 3.007 0.005 4.242
94 1.234 2.963 0.005 4.203
95 1.233 2.988 0.005 4.227
96 1.245 2.983 0.010 4.238
97 1.244 2.953 0.011 4.208
98 1.245 2.957 0.011 4.214
99 1.245 2.957 0.011 4.212
100 1.234 2.950 0.009 4.193
101 1.251 2.940 0.016 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.145 0.005 0.000 0.151
116 0.156 0.006 0.000 0.162
117 0.160 0.006 0.000 0.167
--------------------------------------------------
tot 108.12 239.24 16.08 363.44
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 972.960
User time (sec): 789.467
System time (sec): 183.492
Elapsed time (sec): 974.908
Maximum memory used (kb): 943828.
Average memory used (kb): N/A
Minor page faults: 310025
Major page faults: 0
Voluntary context switches: 22747