./iterations/neb0_image02_iter28_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 04:50:20
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 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.68
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.65 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 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.838 0.539- 55 1.62 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 0.818 0.656 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 1.71
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.570 0.512 0.695- 94 1.63 92 1.63 95 1.64 100 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 0.300 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 0.359 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 1.68
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 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.381 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 1.62
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 0.187 0.863 0.520- 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 1.67 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 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.841 0.718 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.71
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
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 0.670 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 1.63 10 1.69
95 0.568 0.344 0.690- 30 1.61 31 1.64
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.178 0.643 0.631- 114 0.97 10 1.63
100 0.628 0.535 0.762- 115 0.99 31 1.67
101 0.378 0.683 0.795- 117 0.95 116 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 0.081 0.012 0.619- 45 0.98
112 0.767 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 0.728 0.533 0.768- 100 0.99
116 0.464 0.632 0.797- 101 0.98
117 0.366 0.685 0.755- 101 0.95
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
0.302334200 0.087592550 0.608546280
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345225830 0.345359480 0.536289340
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.333895090 0.588776480 0.619169950
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346222400 0.838215340 0.539294280
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814147190 0.121201830 0.616748250
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838902120 0.352612590 0.535818220
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.818205540 0.655829830 0.650108170
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841917890 0.855596790 0.544426200
0.965535940 0.386184500 0.651005450
0.542916800 0.215124210 0.648306360
0.569733060 0.511744760 0.695314000
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299526970 0.186160930 0.551864860
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359371740 0.435580730 0.594950770
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198835850 0.406992560 0.513317430
0.267386660 0.070075480 0.356091680
0.151410830 0.069492570 0.637646210
0.014060210 0.144516440 0.335923740
0.896777000 0.229706150 0.658525850
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.380848830 0.687851440 0.565691270
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376844840 0.944597020 0.591156950
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187378640 0.862535420 0.519533870
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919870150 0.535898550 0.679766900
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785360160 0.200640470 0.556065250
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923946670 0.427558720 0.585801590
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706232450 0.435289130 0.514362820
0.758857240 0.097326340 0.359627710
0.667595970 0.098087230 0.650499980
0.508313220 0.185781620 0.337721450
0.393313110 0.150481430 0.661737420
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840694940 0.717925080 0.585048370
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887179330 0.977939150 0.593555510
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693436150 0.905885160 0.519109920
0.776272950 0.621851440 0.359577360
0.670476700 0.579407570 0.647244830
0.520238550 0.681272050 0.334016810
0.424401360 0.585723750 0.680530270
0.567675750 0.344075570 0.690160520
0.540094930 0.263899630 0.580877460
0.827783940 0.777064300 0.698208390
0.121345030 0.366459000 0.673831270
0.177580730 0.642887430 0.630749180
0.627917020 0.534559810 0.761526500
0.377567820 0.682840660 0.794919090
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
0.615337230 0.225102890 0.558151740
0.081443270 0.012409420 0.619447470
0.767288410 0.855775140 0.694522550
0.150000440 0.270408290 0.675889250
0.125991730 0.610889410 0.663767860
0.727940310 0.532981290 0.767791010
0.464179470 0.631976980 0.796932750
0.366121370 0.684534500 0.754807740
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
0.30233420 0.08759255 0.60854628
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34522583 0.34535948 0.53628934
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33389509 0.58877648 0.61916995
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34622240 0.83821534 0.53929428
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81414719 0.12120183 0.61674825
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83890212 0.35261259 0.53581822
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81820554 0.65582983 0.65010817
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84191789 0.85559679 0.54442620
0.96553594 0.38618450 0.65100545
0.54291680 0.21512421 0.64830636
0.56973306 0.51174476 0.69531400
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29952697 0.18616093 0.55186486
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35937174 0.43558073 0.59495077
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19883585 0.40699256 0.51331743
0.26738666 0.07007548 0.35609168
0.15141083 0.06949257 0.63764621
0.01406021 0.14451644 0.33592374
0.89677700 0.22970615 0.65852585
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38084883 0.68785144 0.56569127
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37684484 0.94459702 0.59115695
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18737864 0.86253542 0.51953387
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91987015 0.53589855 0.67976690
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78536016 0.20064047 0.55606525
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92394667 0.42755872 0.58580159
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70623245 0.43528913 0.51436282
0.75885724 0.09732634 0.35962771
0.66759597 0.09808723 0.65049998
0.50831322 0.18578162 0.33772145
0.39331311 0.15048143 0.66173742
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84069494 0.71792508 0.58504837
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88717933 0.97793915 0.59355551
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69343615 0.90588516 0.51910992
0.77627295 0.62185144 0.35957736
0.67047670 0.57940757 0.64724483
0.52023855 0.68127205 0.33401681
0.42440136 0.58572375 0.68053027
0.56767575 0.34407557 0.69016052
0.54009493 0.26389963 0.58087746
0.82778394 0.77706430 0.69820839
0.12134503 0.36645900 0.67383127
0.17758073 0.64288743 0.63074918
0.62791702 0.53455981 0.76152650
0.37756782 0.68284066 0.79491909
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
0.61533723 0.22510289 0.55815174
0.08144327 0.01240942 0.61944747
0.76728841 0.85577514 0.69452255
0.15000044 0.27040829 0.67588925
0.12599173 0.61088941 0.66376786
0.72794031 0.53298129 0.76779101
0.46417947 0.63197698 0.79693275
0.36612137 0.68453450 0.75480774
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94604119 0.85352984 14.25682751
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36399096 3.36529329 12.56401504
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25358060 5.73722643 14.50571545
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37370186 8.16783850 12.63441382
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93331075 1.18102942 14.44898064
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17453071 3.43596991 12.55297780
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97285661 6.39061573 15.23052617
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20391733 8.33720891 12.75464280
9.40849117 3.76310535 15.25154736
5.29035503 2.09623914 15.18831394
5.55166125 4.98660470 16.28959389
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91868664 1.81401167 12.92891334
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50183323 4.24443802 13.93831626
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93752015 3.96586574 12.02583649
2.60550118 0.68283790 8.34240193
1.47539558 0.67715784 14.93857136
0.13700719 1.40821444 7.86991389
8.73848206 2.23833023 15.42773289
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.71111287 6.70264454 13.25283405
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67209671 9.20445563 13.84943585
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82587743 8.40482114 12.17147326
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96350910 5.22196696 15.92536141
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65280071 1.95510494 13.02731874
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00323202 4.16626899 13.72397219
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88175499 4.24159658 12.05032755
7.39454778 0.94837900 8.42524291
6.50526876 0.95579336 15.23970537
4.95316668 1.81031556 7.91203006
3.83256880 1.46633921 15.50297252
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.19200052 6.99569172 13.70632600
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64495929 9.52935202 13.90562855
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75706375 8.82723488 12.16154109
7.56425203 6.05951942 8.42406333
6.53333952 5.64593277 15.16344476
5.06937091 6.63853286 7.82523894
4.13550266 5.70747965 15.94324540
5.53161416 3.35278246 16.16885981
5.26285783 2.57152244 13.60861125
8.06619160 7.57196320 16.35740273
1.18242480 3.57089376 15.78630337
1.73040346 6.26450084 14.77698995
6.11862438 5.20892185 17.84079915
3.67914166 6.65381790 18.62311007
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
5.99604288 2.19347459 13.07620036
0.79360928 0.12092136 14.51221710
7.47670380 8.33894681 16.27105205
1.46165229 2.63494491 15.83451706
1.22770373 5.95270190 15.55054102
7.09328332 5.19354024 17.98756209
4.52311329 6.15818593 18.67028545
3.56760379 6.67032322 17.68339419
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4232145E+04 (-0.2386475E+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 = 45858.24961827
-Hartree energ DENC = -75963.35539224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87064048
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00902781
eigenvalues EBANDS = -1935.67097915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.14477596 eV
energy without entropy = 4232.15380377 energy(sigma->0) = 4232.14778523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4662678E+04 (-0.4562096E+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 = 45858.24961827
-Hartree energ DENC = -75963.35539224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87064048
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01729373
eigenvalues EBANDS = -6598.37552452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.53344787 eV
energy without entropy = -430.55074160 energy(sigma->0) = -430.53921245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127373E+03 (-0.5105469E+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 = 45858.24961827
-Hartree energ DENC = -75963.35539224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87064048
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02007070
eigenvalues EBANDS = -7111.11555372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.27070011 eV
energy without entropy = -943.29077080 energy(sigma->0) = -943.27739034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220698E+02 (-0.1216155E+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 = 45858.24961827
-Hartree energ DENC = -75963.35539224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87064048
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01935442
eigenvalues EBANDS = -7123.32181719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.47767985 eV
energy without entropy = -955.49703427 energy(sigma->0) = -955.48413133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4021906E+00 (-0.4016579E+00)
number of electron 559.9999556 magnetization
augmentation part 51.8931622 magnetization
Broyden mixing:
rms(total) = 0.81245E+01 rms(broyden)= 0.81188E+01
rms(prec ) = 0.84362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -75963.35539224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87064048
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01912097
eigenvalues EBANDS = -7123.72377436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.87987047 eV
energy without entropy = -955.89899145 energy(sigma->0) = -955.88624413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081239E+03 (-0.4710642E+02)
number of electron 559.9999630 magnetization
augmentation part 42.2481000 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77268.39193612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85387815
PAW double counting = 45904.58832667 -45507.95676220
entropy T*S EENTRO = 0.01159722
eigenvalues EBANDS = -5770.82786185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.75596887 eV
energy without entropy = -847.76756609 energy(sigma->0) = -847.75983461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4703085E+00 (-0.1443718E+01)
number of electron 559.9999634 magnetization
augmentation part 41.5676406 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.2781 1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77475.12151785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00122575
PAW double counting = 65556.15035937 -65159.18708694
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.10702582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.28566039 eV
energy without entropy = -847.29725624 energy(sigma->0) = -847.28952567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3311174E+00 (-0.9652325E-01)
number of electron 559.9999632 magnetization
augmentation part 41.7816354 magnetization
Broyden mixing:
rms(total) = 0.59403E+00 rms(broyden)= 0.59402E+00
rms(prec ) = 0.61120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
1.0866 1.0866 2.5032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77570.67349589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96533123
PAW double counting = 75581.16140824 -75184.25020818
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5483.13596350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95454299 eV
energy without entropy = -846.96613883 energy(sigma->0) = -846.95840827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4296885E-01 (-0.4097431E-01)
number of electron 559.9999633 magnetization
augmentation part 41.7066706 magnetization
Broyden mixing:
rms(total) = 0.85743E-01 rms(broyden)= 0.85699E-01
rms(prec ) = 0.95942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.5194 1.0375 1.0375 1.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77693.64661799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88882429
PAW double counting = 83434.59841675 -83038.26402689
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5365.46655541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91157414 eV
energy without entropy = -846.92316998 energy(sigma->0) = -846.91543942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7258645E-02 (-0.7131684E-02)
number of electron 559.9999633 magnetization
augmentation part 41.6633100 magnetization
Broyden mixing:
rms(total) = 0.59371E-01 rms(broyden)= 0.59342E-01
rms(prec ) = 0.67293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
2.5530 1.6668 1.0269 1.0269 0.6494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77716.02223592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42850951
PAW double counting = 82982.04456218 -82585.67425367
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5343.67379999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91883278 eV
energy without entropy = -846.93042863 energy(sigma->0) = -846.92269806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2494528E-03 (-0.6580154E-03)
number of electron 559.9999633 magnetization
augmentation part 41.6769081 magnetization
Broyden mixing:
rms(total) = 0.33649E-01 rms(broyden)= 0.33646E-01
rms(prec ) = 0.42164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.5020 2.2419 1.0319 1.0319 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77726.33448735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53233731
PAW double counting = 82772.16355165 -82375.71253166
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5333.54633730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91908223 eV
energy without entropy = -846.93067808 energy(sigma->0) = -846.92294752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1719380E-02 (-0.6786940E-03)
number of electron 559.9999633 magnetization
augmentation part 41.6773924 magnetization
Broyden mixing:
rms(total) = 0.11679E-01 rms(broyden)= 0.11667E-01
rms(prec ) = 0.20550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.9422 2.5212 1.1440 1.1440 0.8967 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77742.56890813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67092661
PAW double counting = 82453.51120880 -82056.99543110
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5317.51698290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92080161 eV
energy without entropy = -846.93239746 energy(sigma->0) = -846.92466690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3489147E-02 (-0.4193919E-03)
number of electron 559.9999633 magnetization
augmentation part 41.6825149 magnetization
Broyden mixing:
rms(total) = 0.13238E-01 rms(broyden)= 0.13233E-01
rms(prec ) = 0.17318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.1047 2.5428 1.1481 1.1481 1.1411 1.1411 0.8891 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77754.67342876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74101003
PAW double counting = 82353.18407641 -81956.61971300
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5305.53462055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92429076 eV
energy without entropy = -846.93588661 energy(sigma->0) = -846.92815604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4038773E-02 (-0.2803709E-03)
number of electron 559.9999633 magnetization
augmentation part 41.6820793 magnetization
Broyden mixing:
rms(total) = 0.92282E-02 rms(broyden)= 0.92200E-02
rms(prec ) = 0.12070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
3.4748 2.4598 2.1380 1.1291 1.1291 0.9008 1.0341 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77761.71558910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76606545
PAW double counting = 82401.72604164 -82005.16041829
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.52281436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92832953 eV
energy without entropy = -846.93992538 energy(sigma->0) = -846.93219482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4686088E-02 (-0.1132029E-03)
number of electron 559.9999633 magnetization
augmentation part 41.6800931 magnetization
Broyden mixing:
rms(total) = 0.34261E-02 rms(broyden)= 0.34200E-02
rms(prec ) = 0.53178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
4.7437 2.7612 2.4913 1.0784 1.0784 1.0799 1.0799 0.9147 0.9147 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77769.84551508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80073624
PAW double counting = 82493.81920170 -82097.26048631
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.42533728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93301562 eV
energy without entropy = -846.94461147 energy(sigma->0) = -846.93688090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2285717E-02 (-0.4199432E-04)
number of electron 559.9999633 magnetization
augmentation part 41.6789046 magnetization
Broyden mixing:
rms(total) = 0.36012E-02 rms(broyden)= 0.35999E-02
rms(prec ) = 0.42786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
5.3048 2.8244 2.4702 1.0267 1.0267 1.2149 1.0248 1.0248 1.1108 0.8651
0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77774.01459558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80532307
PAW double counting = 82514.20671031 -82117.65224317
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.25888108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93530134 eV
energy without entropy = -846.94689719 energy(sigma->0) = -846.93916662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1066567E-02 (-0.1953661E-04)
number of electron 559.9999633 magnetization
augmentation part 41.6789669 magnetization
Broyden mixing:
rms(total) = 0.24118E-02 rms(broyden)= 0.24101E-02
rms(prec ) = 0.28795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
5.6247 2.8233 2.4561 1.3380 1.2939 1.2939 1.0528 1.0528 0.8682 0.8682
0.9956 0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77775.19773408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80057372
PAW double counting = 82498.13557149 -82101.58209791
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.07106624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93636791 eV
energy without entropy = -846.94796375 energy(sigma->0) = -846.94023319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.6859867E-03 (-0.2843709E-05)
number of electron 559.9999633 magnetization
augmentation part 41.6792348 magnetization
Broyden mixing:
rms(total) = 0.12986E-02 rms(broyden)= 0.12983E-02
rms(prec ) = 0.16686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
6.8259 3.1883 2.5328 2.4663 0.9721 0.9721 1.1874 1.1874 0.8746 1.0403
1.0403 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77775.87026382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79737356
PAW double counting = 82488.04124747 -82091.48838794
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.39540827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93705389 eV
energy without entropy = -846.94864974 energy(sigma->0) = -846.94091918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5305945E-03 (-0.3735615E-05)
number of electron 559.9999633 magnetization
augmentation part 41.6795691 magnetization
Broyden mixing:
rms(total) = 0.66943E-03 rms(broyden)= 0.66871E-03
rms(prec ) = 0.82511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.0688 3.4086 2.6066 2.4830 0.9902 0.9902 1.2257 1.2257 1.0270 1.0270
0.8745 0.8745 1.1046 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77776.57511733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79494842
PAW double counting = 82481.71545014 -82085.16340987
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.68784096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93758449 eV
energy without entropy = -846.94918033 energy(sigma->0) = -846.94144977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.9939447E-04 (-0.2871780E-05)
number of electron 559.9999633 magnetization
augmentation part 41.6793221 magnetization
Broyden mixing:
rms(total) = 0.62471E-03 rms(broyden)= 0.62371E-03
rms(prec ) = 0.70197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
7.3363 3.5598 2.8143 2.4751 1.2701 1.2701 0.9852 0.9852 1.2130 1.0210
1.0210 0.9144 0.9144 0.7755 0.7755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77776.72353887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79747104
PAW double counting = 82482.80060096 -82086.24850852
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.54209361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93768388 eV
energy without entropy = -846.94927973 energy(sigma->0) = -846.94154916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3794798E-04 (-0.3506580E-06)
number of electron 559.9999633 magnetization
augmentation part 41.6794437 magnetization
Broyden mixing:
rms(total) = 0.56310E-03 rms(broyden)= 0.56306E-03
rms(prec ) = 0.60950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8331
7.4303 3.7899 2.8339 2.4526 1.7442 1.2352 1.2352 1.0560 1.0560 0.8613
0.8890 0.8890 0.9616 0.9616 0.9671 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77776.78432150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79749509
PAW double counting = 82482.22258708 -82085.66941486
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.48245275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93772183 eV
energy without entropy = -846.94931768 energy(sigma->0) = -846.94158711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1955617E-04 (-0.2064427E-06)
number of electron 559.9999633 magnetization
augmentation part 41.6794823 magnetization
Broyden mixing:
rms(total) = 0.26628E-03 rms(broyden)= 0.26619E-03
rms(prec ) = 0.29882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9021
7.7907 4.6582 2.9283 2.4945 2.2233 0.9895 0.9895 1.2273 1.2273 0.9859
0.9859 0.8609 0.8609 1.0359 1.0359 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77776.83129955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79802215
PAW double counting = 82484.42645896 -82087.87269692
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.43661113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93774139 eV
energy without entropy = -846.94933723 energy(sigma->0) = -846.94160667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7543007E-05 (-0.1712211E-06)
number of electron 559.9999633 magnetization
augmentation part 41.6794823 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.24961827
-Hartree energ DENC = -77776.88837892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79869852
PAW double counting = 82484.92560325 -82088.37164903
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.38040786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93774893 eV
energy without entropy = -846.94934478 energy(sigma->0) = -846.94161421
--------------------------------------------------------------------------------------------------------
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 -90.3229 2 -90.3091 3 -90.2696 4 -89.9500 5 -90.0897
6 -90.2237 7 -90.4516 8 -90.2009 9 -90.2517 10 -90.3733
11 -89.9215 12 -90.4653 13 -90.2109 14 -90.3915 15 -90.4710
16 -90.2903 17 -91.2167 18 -89.9643 19 -90.4148 20 -90.1952
21 -90.4904 22 -90.2583 23 -90.1824 24 -90.6554 25 -89.9425
26 -90.6025 27 -90.1888 28 -91.2215 29 -90.8224 30 -90.6431
31 -90.5917 32 -75.4336 33 -76.3318 34 -76.1576 35 -76.0410
36 -76.4480 37 -76.1408 38 -76.1499 39 -75.9800 40 -76.0603
41 -76.2637 42 -76.0693 43 -75.7431 44 -76.2085 45 -76.3373
46 -76.2082 47 -76.7620 48 -75.4627 49 -75.9969 50 -76.1095
51 -76.1917 52 -76.4137 53 -76.2373 54 -76.1655 55 -76.2488
56 -76.0477 57 -76.3658 58 -76.0486 59 -76.3973 60 -76.1346
61 -76.0862 62 -76.5408 63 -75.4633 64 -76.5288 65 -76.1392
66 -76.9512 67 -76.5007 68 -76.4480 69 -76.1241 70 -76.6283
71 -76.0712 72 -76.3973 73 -76.0559 74 -76.5670 75 -76.2858
76 -76.8046 77 -76.3018 78 -76.3983 79 -75.4889 80 -76.1297
81 -76.0943 82 -76.5449 83 -76.4818 84 -76.2634 85 -76.1667
86 -76.9662 87 -76.0465 88 -76.5643 89 -76.0377 90 -76.5159
91 -76.1928 92 -76.3207 93 -76.2017 94 -76.4576 95 -76.5545
96 -76.5716 97 -76.3302 98 -76.4118 99 -76.0947 100 -76.3401
101 -74.7308 102 -38.9213 103 -40.6556 104 -38.9568 105 -40.6060
106 -38.9360 107 -40.7042 108 -38.9640 109 -40.6818 110 -40.5159
111 -40.3395 112 -40.5966 113 -40.3049 114 -40.1733 115 -40.4635
116 -38.6325 117 -39.1335
E-fermi : -1.2588 XC(G=0): -6.1476 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1413 2.00000
259 -3.1121 2.00000
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263 -3.0410 2.00000
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265 -2.9993 2.00000
266 -2.9796 2.00000
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270 -2.8518 2.00000
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275 -2.6673 2.00000
276 -2.5564 2.00000
277 -2.5001 2.00000
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279 -2.4218 2.00000
280 -1.4272 2.00008
281 2.5179 -0.00000
282 3.1369 -0.00000
283 3.6149 -0.00000
284 3.9591 -0.00000
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286 4.4740 0.00000
287 4.5059 0.00000
288 4.5547 0.00000
289 4.5960 0.00000
290 4.8152 0.00000
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292 5.0510 0.00000
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296 5.2855 0.00000
297 5.3302 0.00000
298 5.3837 0.00000
299 5.4423 0.00000
300 5.4763 0.00000
301 5.5918 0.00000
302 5.6142 0.00000
303 5.7104 0.00000
304 5.7240 0.00000
305 5.8532 0.00000
306 5.9014 0.00000
307 5.9497 0.00000
308 6.0018 0.00000
309 6.0706 0.00000
310 6.1010 0.00000
311 6.1906 0.00000
312 6.2211 0.00000
313 6.2386 0.00000
314 6.2446 0.00000
315 6.3241 0.00000
316 6.3516 0.00000
317 6.3574 0.00000
318 6.4127 0.00000
319 6.4328 0.00000
320 6.5080 0.00000
321 6.5198 0.00000
322 6.5522 0.00000
323 6.5815 0.00000
324 6.5884 0.00000
325 6.6269 0.00000
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335 6.9037 0.00000
336 6.9219 0.00000
337 6.9552 0.00000
338 7.0004 0.00000
339 7.0364 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.212 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.416 -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 -0.011 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 57485.12437 57440.18721-69067.25057 -85.68149 424.06453 -168.21387
Hartree 67417.75722 67133.72755-56774.47904 -1.02333 457.65177 -109.21194
E(xc) -2610.95472 -2609.47087 -2610.99227 0.58590 -0.12919 -0.43361
Local ************************117939.64633 91.08525 -900.48003 244.27714
n-local -799.95100 -795.35302 -782.22985 -10.90943 -4.87581 0.77002
augment 335.35539 332.21449 329.69239 0.98375 1.66682 1.98680
Kinetic 10530.14931 10479.74760 10440.33376 13.04941 25.04895 28.32982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1644232 -24.0552146 -41.6820698 8.0900682 2.9470447 -2.4956564
in kB -13.0827739 -17.3255671 -30.0211622 5.8268040 2.1225843 -1.7974756
external PRESSURE = -20.1431677 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 -.444E+00 -.739E+00 -.393E-01 -.286E-04 -.113E-03 -.247E-03
0.233E+01 0.781E+01 0.231E+03 -.249E+01 -.760E+01 -.231E+03 0.826E-01 -.257E+00 -.303E+00 -.205E-04 -.594E-04 0.160E-03
0.448E+02 0.564E+02 -.457E+03 -.447E+02 -.575E+02 0.457E+03 -.119E+00 0.106E+01 0.490E-01 0.375E-04 -.271E-03 0.423E-03
0.243E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.432E-04 0.189E-04 0.119E-03
0.179E+02 -.336E+00 -.772E+02 -.151E+02 0.166E+01 0.778E+02 -.288E+01 -.805E+00 -.116E+01 -.965E-04 -.521E-04 -.425E-03
0.815E+01 0.276E+00 0.375E+03 -.797E+01 -.953E-01 -.375E+03 -.184E+00 -.166E+00 0.297E+00 -.538E-04 -.510E-04 0.352E-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 0.299E-04 0.655E-04 -.218E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.817E-05 -.649E-04 -.299E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.926E-05 -.455E-04 -.529E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.331E-04 -.361E-04 -.606E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.116E-04 0.726E-04 -.137E-03
-.340E+02 0.381E+02 -.267E+02 0.398E+02 -.411E+02 0.222E+02 -.579E+01 0.294E+01 0.444E+01 0.156E-05 -.509E-04 0.169E-04
0.455E+02 0.545E+02 -.963E+02 -.512E+02 -.591E+02 0.930E+02 0.578E+01 0.463E+01 0.335E+01 -.656E-05 -.992E-04 0.708E-04
0.470E+02 -.762E+02 -.146E+03 -.520E+02 0.829E+02 0.145E+03 0.496E+01 -.666E+01 0.475E+00 -.718E-04 -.501E-04 0.143E-03
-.254E+02 0.752E+02 -.163E+03 0.279E+02 -.830E+02 0.164E+03 -.252E+01 0.778E+01 -.524E+00 0.368E-04 -.311E-04 0.260E-03
0.340E+02 -.336E+01 -.199E+03 -.384E+02 0.824E+00 0.206E+03 0.444E+01 0.251E+01 -.652E+01 -.829E-07 0.612E-04 0.325E-03
-.891E+02 0.157E+01 -.158E+03 0.962E+02 -.156E+01 0.159E+03 -.777E+01 0.823E-01 -.144E+01 -.605E-04 0.696E-04 0.136E-03
-.528E+02 0.244E+02 -.128E+03 0.597E+02 -.284E+02 0.129E+03 -.697E+01 0.406E+01 -.597E+00 -.147E-03 0.804E-04 0.127E-03
0.304E+02 -.274E+02 -.551E+02 -.321E+02 0.278E+02 0.446E+02 0.123E+01 -.236E+00 0.903E+01 -.558E-04 0.662E-04 0.288E-03
-----------------------------------------------------------------------------------------------
-.143E+03 -.285E+02 0.980E+02 0.739E-12 0.774E-12 -.618E-12 0.143E+03 0.286E+02 -.979E+02 -.717E-03 0.104E-02 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.016107 0.075918 0.055281
3.64319 1.18663 7.19093 -0.077639 -0.052106 -0.088690
2.94604 0.85353 14.25683 -0.035576 0.008379 0.014101
0.98016 3.85214 3.50165 -0.002978 -0.024541 -0.041621
0.91191 3.70066 10.83196 -0.057625 0.521558 -0.588787
3.42637 3.59238 5.35134 -0.006267 0.013463 -0.095622
3.36399 3.36529 12.56402 0.029056 -0.006467 -0.039519
1.25716 6.12920 8.94385 -0.106439 -0.237014 0.214718
3.70061 6.06168 7.17946 -0.039176 -0.001411 0.027233
3.25358 5.73723 14.50572 -0.028963 0.071919 0.080212
1.10768 8.70983 3.42919 -0.002542 -0.006375 -0.052536
0.86185 8.51466 10.85531 0.377359 -0.172500 -0.035400
3.50580 8.47334 5.34819 -0.024577 -0.026382 -0.099325
3.37370 8.16784 12.63441 0.087914 -0.133153 0.039472
6.08976 1.66641 9.05526 0.028252 -0.052440 -0.235122
8.47391 0.94253 7.21552 0.073537 -0.036596 -0.123484
7.93331 1.18103 14.44898 0.038853 0.028265 -0.023614
5.81565 3.57445 3.47499 0.049898 -0.007793 -0.027885
5.84833 4.11701 10.79491 -0.263511 0.859400 -0.201459
8.25403 3.36542 5.37144 0.011031 0.062646 -0.102721
8.17453 3.43597 12.55298 -0.010653 0.023585 0.028770
6.16166 6.59339 9.01815 -0.055884 -0.085961 0.094791
8.53625 5.87040 7.14229 0.058446 0.019471 0.007582
7.97286 6.39062 15.23053 0.121118 -0.022735 -0.004741
5.88685 8.45173 3.45303 0.041432 0.001376 -0.015480
5.75108 8.99104 10.84739 0.362166 -0.642924 0.561764
8.35242 8.26439 5.29994 0.008623 0.013627 -0.125472
8.20392 8.33721 12.75464 0.022850 -0.022626 0.023870
9.40849 3.76311 15.25155 -0.087200 0.035806 0.052992
5.29036 2.09624 15.18831 0.031688 -0.008175 -0.003343
5.55166 4.98660 16.28959 0.797276 -0.305106 0.381906
0.69799 0.14651 2.41642 -0.012461 -0.017796 0.025093
0.79461 0.27824 10.26788 -0.113929 -0.009516 -0.040020
2.93808 2.34424 6.28344 0.006320 0.004407 0.041351
2.91869 1.81401 12.92891 -0.026396 -0.063979 0.023946
1.50512 2.61629 2.51596 0.002256 0.039317 0.015462
1.52236 2.69321 9.71735 -0.027185 -0.160852 -0.062787
4.07524 4.76882 6.27120 0.021100 -0.066534 -0.001102
3.50183 4.24444 13.93832 0.091309 -0.028207 0.064520
4.53334 3.00847 4.30796 0.029765 -0.021462 0.017311
4.37021 3.65170 11.25589 -0.525784 -0.670604 1.235324
2.17067 4.24195 4.54961 -0.035626 0.020206 0.025385
1.93752 3.96587 12.02584 0.013850 0.007020 -0.010560
2.60550 0.68284 8.34240 0.021951 -0.005544 -0.008955
1.47540 0.67716 14.93857 0.005394 -0.012622 -0.061260
0.13701 1.40821 7.86991 -0.033008 0.026591 -0.018052
8.73848 2.23833 15.42773 -0.017701 0.012993 -0.006332
0.49536 5.06854 2.56549 -0.005830 -0.018765 0.028248
0.69133 5.13438 10.09884 -0.285400 0.170968 -0.474288
3.00486 7.23003 6.27931 -0.013474 0.046654 -0.000820
3.71111 6.70264 13.25283 0.177675 0.037426 0.158973
1.61609 7.42942 2.49391 0.004011 0.005695 0.027045
1.40408 7.58213 9.65039 -0.032954 0.139495 0.054969
4.11017 9.66701 6.28089 0.020187 -0.022088 0.030299
3.67210 9.20446 13.84944 0.007540 0.045771 0.019434
4.64460 7.88531 4.34328 0.009789 0.003353 0.039408
4.28641 8.47814 11.32577 0.098837 -0.076980 0.027809
2.27596 9.10900 4.49739 -0.010557 0.024099 0.040837
1.82588 8.40482 12.17147 0.000796 -0.075130 -0.038776
2.70045 5.62431 8.39224 0.061826 0.020828 -0.062225
0.28041 6.25708 7.65577 -0.009566 0.065135 -0.071833
8.96351 5.22197 15.92536 0.062956 -0.094580 -0.034465
5.43753 9.62382 2.44379 0.010761 -0.013132 0.018694
5.60880 0.78033 10.33861 0.067938 -0.058224 0.253207
7.96584 1.89758 6.00423 -0.025824 0.021217 0.046436
7.65280 1.95510 13.02732 0.018106 -0.019529 0.031013
6.33914 2.30596 2.53196 -0.011958 0.025665 0.011972
6.42018 3.16217 9.60558 0.083415 -0.050719 0.203669
8.56655 4.33340 6.63840 -0.010849 -0.084539 -0.025878
9.00323 4.16627 13.72397 0.045474 0.013373 -0.013662
9.50238 3.20729 4.35038 0.047568 -0.033315 0.008775
9.22310 3.17975 11.40751 1.096790 -0.330836 -1.741529
6.98005 3.94776 4.55312 -0.039675 0.011787 0.021221
6.88175 4.24160 12.05033 0.013265 -0.003267 -0.018844
7.39455 0.94838 8.42524 -0.095194 0.025774 0.088833
6.50527 0.95579 15.23971 0.034202 -0.046772 -0.025993
4.95317 1.81032 7.91203 0.080320 0.017224 0.097189
3.83257 1.46634 15.50297 -0.082631 -0.054344 -0.051337
5.40081 4.76328 2.47208 -0.007324 -0.004434 -0.002392
5.72889 5.64051 10.25825 -0.193629 0.059382 -0.329906
8.05086 6.77733 5.88571 -0.032851 0.037409 0.012924
8.19200 6.99569 13.70633 0.129562 0.070218 -0.114710
6.37924 7.16884 2.51406 0.010717 0.019620 0.019847
6.31915 8.09314 9.62248 -0.010175 0.127846 -0.040736
8.66875 9.20291 6.59193 0.011614 -0.020630 0.027656
8.64496 9.52935 13.90563 -0.001693 0.062944 0.019904
9.59971 8.13111 4.27945 0.058882 -0.028560 0.026703
9.12757 8.07245 11.38136 -0.699686 0.425602 1.634399
7.08244 8.86113 4.48485 -0.048528 0.037508 0.007275
6.75706 8.82723 12.16154 0.003437 -0.002348 -0.019236
7.56425 6.05952 8.42406 -0.024660 -0.005820 0.003741
6.53334 5.64593 15.16344 -0.091139 -0.154916 -0.101694
5.06937 6.63853 7.82524 0.013508 0.021689 -0.038180
4.13550 5.70748 15.94325 -0.798374 0.285241 -0.388543
5.53161 3.35278 16.16886 0.111489 -0.001242 -0.083613
5.26286 2.57152 13.60861 -0.056977 -0.031764 -0.128787
8.06619 7.57196 16.35740 0.006064 -0.009082 0.022381
1.18242 3.57089 15.78630 0.038511 0.036267 -0.007525
1.73040 6.26450 14.77699 0.210813 0.020403 0.249026
6.11862 5.20892 17.84080 -0.127208 0.335793 -0.463701
3.67914 6.65382 18.62311 0.447194 -0.155331 1.405531
1.00570 1.09031 2.51267 0.003180 -0.016300 -0.014723
1.94674 2.90037 1.69924 0.007481 -0.015819 -0.006842
0.93543 5.96285 2.56643 0.010322 0.011454 -0.013115
2.04724 7.67811 1.65985 0.000277 -0.016861 0.000414
5.77267 0.81621 2.53088 0.002920 -0.015274 -0.029305
6.71537 2.57148 1.67677 -0.000014 -0.012422 0.000893
5.77530 5.68547 2.53725 0.013401 0.018517 -0.012904
6.76885 7.42156 1.66092 0.003567 -0.019998 0.001911
5.99604 2.19347 13.07620 0.050546 -0.037891 -0.072298
0.79361 0.12092 14.51222 -0.010467 0.008273 0.013781
7.47670 8.33895 16.27105 -0.004459 0.016883 0.007417
1.46165 2.63494 15.83452 0.025306 -0.059352 0.008698
1.22770 5.95270 15.55054 0.116653 -0.028402 0.101536
7.09328 5.19354 17.98756 -0.694337 0.092274 -0.185699
4.52311 6.15819 18.67029 -0.013560 0.113071 0.433924
3.56760 6.67032 17.68339 -0.534333 0.199285 -1.509628
-----------------------------------------------------------------------------------
total drift: 0.079881 0.098084 0.035087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9377489300 eV
energy without entropy= -846.9493447756 energy(sigma->0) = -846.94161421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.951 0.477 2.047
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.980 0.512 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.044
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 0.601 0.900 0.440 1.941
29 0.623 0.957 0.475 2.055
30 0.629 0.982 0.499 2.110
31 0.622 0.963 0.486 2.071
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 3.004 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
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 1.240 2.969 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 2.985 0.005 4.224
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
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 2.991 0.007 4.240
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 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.975 0.005 4.209
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 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.989 0.006 4.236
93 1.231 3.007 0.005 4.242
94 1.236 2.968 0.006 4.210
95 1.233 2.995 0.005 4.233
96 1.244 2.987 0.010 4.242
97 1.243 2.956 0.011 4.210
98 1.245 2.960 0.011 4.216
99 1.243 2.960 0.010 4.213
100 1.237 2.949 0.009 4.196
101 1.252 2.947 0.017 4.215
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 0.155
114 0.150 0.006 0.000 0.157
115 0.147 0.005 0.000 0.152
116 0.154 0.006 0.000 0.161
117 0.166 0.007 0.000 0.173
--------------------------------------------------
tot 108.13 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1058.268
User time (sec): 879.134
System time (sec): 179.134
Elapsed time (sec): 1059.825
Maximum memory used (kb): 942960.
Average memory used (kb): N/A
Minor page faults: 299652
Major page faults: 0
Voluntary context switches: 23280