./iterations/neb0_image02_iter59_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 15:59:16
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 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 51 1.62 55 1.63 57 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.655 0.649- 92 1.63 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 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.693- 92 1.63 95 1.64 100 1.64 94 1.64
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.298 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 0.360 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.567- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.376 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.858 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.845 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 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.575 0.645- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.586 0.680- 31 1.64 10 1.67
95 0.572 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.634- 114 0.98 10 1.63
100 0.622 0.545 0.758- 115 0.97 31 1.64
101 0.383 0.680 0.796- 116 0.97 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.150 0.269 0.676- 98 0.98
114 0.131 0.609 0.666- 99 0.98
115 0.720 0.537 0.766- 100 0.97
116 0.470 0.633 0.800- 101 0.97
117 0.370 0.680 0.755- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301309460 0.087337460 0.608197970
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345426800 0.344870470 0.536222580
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334178010 0.589117780 0.618968930
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347460710 0.836835280 0.539519310
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814577100 0.121795270 0.616711180
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839257660 0.353439520 0.535892480
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819894130 0.654679730 0.649398140
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842614410 0.856094770 0.544445590
0.966123420 0.386320380 0.651098910
0.543181060 0.213470580 0.647480110
0.571133500 0.510606280 0.693145830
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298304930 0.185711600 0.551577220
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360388330 0.435343540 0.594758720
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199103800 0.407248830 0.513212760
0.267386660 0.070075480 0.356091680
0.150255460 0.069798170 0.637005230
0.014060210 0.144516440 0.335923740
0.895936850 0.230645410 0.658802540
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386480740 0.689006630 0.566883050
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376457060 0.944833310 0.590983660
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188310920 0.858042970 0.519183310
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921835680 0.536165090 0.679717220
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785943450 0.201512560 0.556206190
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925298220 0.427967180 0.585732720
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706415930 0.435617450 0.514291520
0.758857240 0.097326340 0.359627710
0.667730070 0.096497420 0.649940200
0.508313220 0.185781620 0.337721450
0.393133210 0.150373560 0.661196740
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844841470 0.718395770 0.584920890
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887997390 0.979002920 0.593482970
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693907500 0.906011440 0.519151720
0.776272950 0.621851440 0.359577360
0.673226980 0.574775770 0.644890560
0.520238550 0.681272050 0.334016810
0.423522330 0.585525490 0.679537870
0.571742260 0.342605080 0.689133200
0.539345410 0.260395680 0.579768720
0.827125260 0.775278600 0.697946270
0.122334480 0.365638330 0.673363470
0.180975230 0.646799030 0.633520230
0.622121910 0.545139650 0.758323720
0.383370500 0.680113020 0.796128940
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
0.616275590 0.224099460 0.557227320
0.079829810 0.012330830 0.619322230
0.768061740 0.855191330 0.694568340
0.150427290 0.269369370 0.675632810
0.131495510 0.609081900 0.666119130
0.719960830 0.537008640 0.765939470
0.470334380 0.632605260 0.799844960
0.369695310 0.679710250 0.754749800
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
0.30130946 0.08733746 0.60819797
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34542680 0.34487047 0.53622258
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33417801 0.58911778 0.61896893
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34746071 0.83683528 0.53951931
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81457710 0.12179527 0.61671118
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83925766 0.35343952 0.53589248
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81989413 0.65467973 0.64939814
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84261441 0.85609477 0.54444559
0.96612342 0.38632038 0.65109891
0.54318106 0.21347058 0.64748011
0.57113350 0.51060628 0.69314583
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29830493 0.18571160 0.55157722
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36038833 0.43534354 0.59475872
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19910380 0.40724883 0.51321276
0.26738666 0.07007548 0.35609168
0.15025546 0.06979817 0.63700523
0.01406021 0.14451644 0.33592374
0.89593685 0.23064541 0.65880254
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38648074 0.68900663 0.56688305
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37645706 0.94483331 0.59098366
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18831092 0.85804297 0.51918331
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92183568 0.53616509 0.67971722
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78594345 0.20151256 0.55620619
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92529822 0.42796718 0.58573272
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70641593 0.43561745 0.51429152
0.75885724 0.09732634 0.35962771
0.66773007 0.09649742 0.64994020
0.50831322 0.18578162 0.33772145
0.39313321 0.15037356 0.66119674
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84484147 0.71839577 0.58492089
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88799739 0.97900292 0.59348297
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69390750 0.90601144 0.51915172
0.77627295 0.62185144 0.35957736
0.67322698 0.57477577 0.64489056
0.52023855 0.68127205 0.33401681
0.42352233 0.58552549 0.67953787
0.57174226 0.34260508 0.68913320
0.53934541 0.26039568 0.57976872
0.82712526 0.77527860 0.69794627
0.12233448 0.36563833 0.67336347
0.18097523 0.64679903 0.63352023
0.62212191 0.54513965 0.75832372
0.38337050 0.68011302 0.79612894
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
0.61627559 0.22409946 0.55722732
0.07982981 0.01233083 0.61932223
0.76806174 0.85519133 0.69456834
0.15042729 0.26936937 0.67563281
0.13149551 0.60908190 0.66611913
0.71996083 0.53700864 0.76593947
0.47033438 0.63260526 0.79984496
0.36969531 0.67971025 0.75474980
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93605580 0.85104416 14.24866742
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36594928 3.36052822 12.56245101
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25633747 5.74055217 14.50100602
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38576835 8.15439076 12.63968575
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93749993 1.18681209 14.44811218
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17799520 3.44402778 12.55471754
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98931077 6.37940879 15.21389182
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21070445 8.34206139 12.75509706
9.41421576 3.76442941 15.25373691
5.29293007 2.08012564 15.16895682
5.56530759 4.97551099 16.23879870
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90677870 1.80963326 12.92217461
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51173921 4.24212676 13.93381697
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94013114 3.96836292 12.02338431
2.60550118 0.68283790 8.34240193
1.46413728 0.68013570 14.92355469
0.13700719 1.40821444 7.86991389
8.73029537 2.24748268 15.43421509
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76599200 6.71390108 13.28075469
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66831806 9.20675812 13.84537607
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83496186 8.36104527 12.16326045
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98266185 5.22456421 15.92419752
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65848448 1.96360287 13.03062063
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01640195 4.17024915 13.72235873
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88354288 4.24479583 12.04865716
7.39454778 0.94837900 8.42524291
6.50657548 0.94030174 15.22659102
4.95316668 1.81031556 7.91203006
3.83081580 1.46528809 15.49030564
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23240563 7.00027827 13.70333944
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65293073 9.53971773 13.90392911
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76165673 8.82846540 12.16252037
7.56425203 6.05951942 8.42406333
6.56013913 5.60079903 15.10828967
5.06937091 6.63853286 7.82523894
4.12693711 5.70554774 15.91999577
5.57123954 3.33845353 16.14479209
5.25555427 2.53737883 13.58263605
8.05977321 7.55456277 16.35126187
1.19206632 3.56289689 15.77534390
1.76348055 6.30261672 14.84190922
6.06215497 5.31201519 17.76576545
3.73568483 6.62723890 18.65145405
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00518656 2.18369685 13.05454334
0.77788721 0.12015555 14.50928302
7.48423937 8.33325798 16.27212481
1.46581165 2.62482134 15.82850927
1.28133433 5.93508894 15.60562582
7.01552871 5.23278403 17.94418480
4.58308871 6.16430809 18.73851177
3.60242940 6.62331418 17.68203679
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1346
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) : 0.4233825E+04 (-0.2386569E+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 = 46046.32711581
-Hartree energ DENC = -76150.59378601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97576221
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00903338
eigenvalues EBANDS = -1934.95262848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.82541331 eV
energy without entropy = 4233.81637993 energy(sigma->0) = 4233.82240218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664324E+04 (-0.4562918E+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 = 46046.32711581
-Hartree energ DENC = -76150.59378601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97576221
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02286271
eigenvalues EBANDS = -6599.29025990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.49838878 eV
energy without entropy = -430.52125149 energy(sigma->0) = -430.50600968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128815E+03 (-0.5106748E+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 = 46046.32711581
-Hartree energ DENC = -76150.59378601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97576221
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01252923
eigenvalues EBANDS = -7112.16145890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37992126 eV
energy without entropy = -943.39245049 energy(sigma->0) = -943.38409767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219411E+02 (-0.1214891E+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 = 46046.32711581
-Hartree energ DENC = -76150.59378601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97576221
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01241533
eigenvalues EBANDS = -7124.35545229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57402855 eV
energy without entropy = -955.58644388 energy(sigma->0) = -955.57816700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4002501E+00 (-0.3997032E+00)
number of electron 559.9999830 magnetization
augmentation part 51.8875119 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -76150.59378601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97576221
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01238652
eigenvalues EBANDS = -7124.75567355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97427862 eV
energy without entropy = -955.98666514 energy(sigma->0) = -955.97840746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080394E+03 (-0.4706222E+02)
number of electron 559.9999861 magnetization
augmentation part 42.2479195 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77454.07054323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92811933
PAW double counting = 45917.75259679 -45521.12068666
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.48021638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.93484753 eV
energy without entropy = -847.94644335 energy(sigma->0) = -847.93871280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4648065E+00 (-0.1442240E+01)
number of electron 559.9999862 magnetization
augmentation part 41.5681027 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77661.39966802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.09572855
PAW double counting = 65595.38925701 -65198.43300561
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.17823561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47004104 eV
energy without entropy = -847.48163688 energy(sigma->0) = -847.47390632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3342422E+00 (-0.9587060E-01)
number of electron 559.9999861 magnetization
augmentation part 41.7808146 magnetization
Broyden mixing:
rms(total) = 0.59312E+00 rms(broyden)= 0.59310E+00
rms(prec ) = 0.61036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0866 1.0866 2.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77757.30158197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06178708
PAW double counting = 75637.88822447 -75240.99272373
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.84738729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13579880 eV
energy without entropy = -847.14739464 energy(sigma->0) = -847.13966408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4623792E-01 (-0.4082415E-01)
number of electron 559.9999861 magnetization
augmentation part 41.7065771 magnetization
Broyden mixing:
rms(total) = 0.85511E-01 rms(broyden)= 0.85466E-01
rms(prec ) = 0.96016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.5210 1.0379 1.0379 1.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77880.34958545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97194950
PAW double counting = 83484.71907686 -83088.39748799
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5367.08939646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08956088 eV
energy without entropy = -847.10115673 energy(sigma->0) = -847.09342616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7046176E-02 (-0.7248931E-02)
number of electron 559.9999861 magnetization
augmentation part 41.6630308 magnetization
Broyden mixing:
rms(total) = 0.59277E-01 rms(broyden)= 0.59247E-01
rms(prec ) = 0.67442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.5539 1.6603 1.0270 1.0270 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77903.10734022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52427743
PAW double counting = 83045.37141807 -82649.01374372
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.92710128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09660706 eV
energy without entropy = -847.10820291 energy(sigma->0) = -847.10047234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1224761E-03 (-0.6648506E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6766865 magnetization
Broyden mixing:
rms(total) = 0.33771E-01 rms(broyden)= 0.33768E-01
rms(prec ) = 0.42543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.5023 2.2436 1.0326 1.0326 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77913.42534841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62540591
PAW double counting = 82837.28292921 -82440.84443523
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.79116366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09672953 eV
energy without entropy = -847.10832538 energy(sigma->0) = -847.10059482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1636281E-02 (-0.7009543E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6770312 magnetization
Broyden mixing:
rms(total) = 0.11834E-01 rms(broyden)= 0.11822E-01
rms(prec ) = 0.20872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.9481 2.5215 1.1459 1.1459 0.9011 0.9237 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77929.99135483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76573126
PAW double counting = 82515.85370981 -82119.34966404
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.43267066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09836582 eV
energy without entropy = -847.10996166 energy(sigma->0) = -847.10223110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3576777E-02 (-0.4378584E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6822621 magnetization
Broyden mixing:
rms(total) = 0.13483E-01 rms(broyden)= 0.13477E-01
rms(prec ) = 0.17600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
3.1239 2.5421 1.1388 1.1388 1.1468 1.1468 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77942.28660238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83480738
PAW double counting = 82416.31312988 -82019.75994532
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5306.25921480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10194259 eV
energy without entropy = -847.11353844 energy(sigma->0) = -847.10580788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4208825E-02 (-0.2888587E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6819364 magnetization
Broyden mixing:
rms(total) = 0.93803E-02 rms(broyden)= 0.93720E-02
rms(prec ) = 0.12225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
3.4610 2.4681 2.1169 1.1278 1.1278 0.9007 1.0363 1.0164 1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77949.44968466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85952744
PAW double counting = 82465.50505910 -82068.95075761
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.12617833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10615142 eV
energy without entropy = -847.11774727 energy(sigma->0) = -847.11001670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4737384E-02 (-0.1122633E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6796447 magnetization
Broyden mixing:
rms(total) = 0.33747E-02 rms(broyden)= 0.33686E-02
rms(prec ) = 0.53544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
4.7873 2.7615 2.4925 1.0859 1.0859 1.0766 1.0766 0.9080 0.9080 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77957.41625142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89355714
PAW double counting = 82558.11904249 -82161.57301876
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.19010088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11088880 eV
energy without entropy = -847.12248465 energy(sigma->0) = -847.11475408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2443433E-02 (-0.4356228E-04)
number of electron 559.9999861 magnetization
augmentation part 41.6784646 magnetization
Broyden mixing:
rms(total) = 0.36677E-02 rms(broyden)= 0.36663E-02
rms(prec ) = 0.43424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.3376 2.8298 2.4690 1.0371 1.0371 1.2452 1.0159 1.0159 1.0969 0.8583
0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77961.78606929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89865073
PAW double counting = 82580.16338622 -82183.62153432
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.82364821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11333223 eV
energy without entropy = -847.12492808 energy(sigma->0) = -847.11719752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1092688E-02 (-0.2016684E-04)
number of electron 559.9999861 magnetization
augmentation part 41.6785262 magnetization
Broyden mixing:
rms(total) = 0.24805E-02 rms(broyden)= 0.24788E-02
rms(prec ) = 0.29503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
5.6357 2.8187 2.4583 1.3549 1.2412 1.2412 1.0054 1.0054 1.0521 1.0521
0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77962.92330832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89347236
PAW double counting = 82563.67326950 -82167.13218964
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.68155146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11442492 eV
energy without entropy = -847.12602077 energy(sigma->0) = -847.11829021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6919593E-03 (-0.3014796E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6788478 magnetization
Broyden mixing:
rms(total) = 0.13369E-02 rms(broyden)= 0.13366E-02
rms(prec ) = 0.17157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
6.8031 3.1825 2.4983 2.4983 0.9734 0.9734 1.1762 1.1762 0.8711 1.0219
1.0219 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77963.57973648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89009198
PAW double counting = 82553.44636863 -82156.90559675
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.02212692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11511688 eV
energy without entropy = -847.12671273 energy(sigma->0) = -847.11898217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5594010E-03 (-0.3884685E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6791674 magnetization
Broyden mixing:
rms(total) = 0.68918E-03 rms(broyden)= 0.68845E-03
rms(prec ) = 0.84871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
7.0728 3.4197 2.6158 2.4795 0.9912 0.9912 1.2127 1.2127 1.0276 1.0276
0.8686 0.8686 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77964.29069614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88750991
PAW double counting = 82546.90914527 -82150.36916123
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.30835675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11567628 eV
energy without entropy = -847.12727213 energy(sigma->0) = -847.11954157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1059736E-03 (-0.3026266E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6789055 magnetization
Broyden mixing:
rms(total) = 0.64263E-03 rms(broyden)= 0.64156E-03
rms(prec ) = 0.72109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8207
7.3327 3.5796 2.8113 2.4789 1.2491 1.2491 0.9860 0.9860 1.2115 0.9245
0.9245 1.0526 0.9780 0.8215 0.7254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77964.45983246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89024110
PAW double counting = 82548.26153588 -82151.72153135
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.14207807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11578226 eV
energy without entropy = -847.12737811 energy(sigma->0) = -847.11964754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3766325E-04 (-0.3472150E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6790375 magnetization
Broyden mixing:
rms(total) = 0.57164E-03 rms(broyden)= 0.57160E-03
rms(prec ) = 0.61911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
7.4022 3.7811 2.8219 2.4511 1.7357 1.2170 1.2170 1.0540 1.0540 0.8589
0.8821 0.8821 0.9688 0.9688 0.9696 0.9696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77964.51762852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89014145
PAW double counting = 82547.54294254 -82151.00185088
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.08530717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11581992 eV
energy without entropy = -847.12741577 energy(sigma->0) = -847.11968520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1968761E-04 (-0.2045855E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6790756 magnetization
Broyden mixing:
rms(total) = 0.26748E-03 rms(broyden)= 0.26739E-03
rms(prec ) = 0.30200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
7.7712 4.6793 2.9440 2.4986 2.2651 0.9933 0.9933 1.1925 1.1925 0.9893
0.9893 1.0216 1.0216 1.0801 1.0035 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77964.56540854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89068342
PAW double counting = 82549.83767409 -82153.29601757
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.03865366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11583961 eV
energy without entropy = -847.12743546 energy(sigma->0) = -847.11970489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8374118E-05 (-0.1665742E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6790756 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.32711581
-Hartree energ DENC = -77964.62823509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89143470
PAW double counting = 82550.40703970 -82153.86513851
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.97683142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11584798 eV
energy without entropy = -847.12744383 energy(sigma->0) = -847.11971326
--------------------------------------------------------------------------------------------------------
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 -90.3333 2 -90.3118 3 -90.2573 4 -89.9516 5 -90.0855
6 -90.2250 7 -90.4491 8 -90.1877 9 -90.2500 10 -90.2772
11 -89.9228 12 -90.4690 13 -90.2117 14 -90.3930 15 -90.4756
16 -90.2940 17 -91.2179 18 -89.9667 19 -90.4211 20 -90.1967
21 -90.5024 22 -90.2593 23 -90.1805 24 -90.6765 25 -89.9444
26 -90.6125 27 -90.1899 28 -91.2271 29 -90.8238 30 -90.6732
31 -90.5373 32 -75.4352 33 -76.3597 34 -76.1595 35 -76.0240
36 -76.4498 37 -76.1430 38 -76.1498 39 -75.9908 40 -76.0622
41 -76.2629 42 -76.0706 43 -75.7344 44 -76.2122 45 -76.3435
46 -76.2149 47 -76.7834 48 -75.4644 49 -75.9882 50 -76.1085
51 -76.2391 52 -76.4149 53 -76.2026 54 -76.1671 55 -76.2293
56 -76.0491 57 -76.3618 58 -76.0497 59 -76.3733 60 -76.1289
61 -76.0792 62 -76.5445 63 -75.4656 64 -76.5364 65 -76.1417
66 -76.9730 67 -76.5038 68 -76.4519 69 -76.1242 70 -76.6335
71 -76.0729 72 -76.3959 73 -76.0578 74 -76.5806 75 -76.2898
76 -76.8055 77 -76.3051 78 -76.4118 79 -75.4917 80 -76.1311
81 -76.0942 82 -76.5658 83 -76.4844 84 -76.2668 85 -76.1685
86 -76.9773 87 -76.0477 88 -76.5634 89 -76.0394 90 -76.5198
91 -76.1923 92 -76.3265 93 -76.2013 94 -76.3429 95 -76.6052
96 -76.5909 97 -76.3156 98 -76.4242 99 -76.0849 100 -76.4436
101 -74.5558 102 -38.9230 103 -40.6575 104 -38.9583 105 -40.6070
106 -38.9385 107 -40.7078 108 -38.9668 109 -40.6847 110 -40.5162
111 -40.3412 112 -40.5718 113 -40.3090 114 -40.1535 115 -40.6802
116 -38.5927 117 -38.5556
E-fermi : -1.1024 XC(G=0): -6.1454 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8984 2.00000
3 -21.8863 2.00000
4 -21.7679 2.00000
5 -21.6586 2.00000
6 -21.6332 2.00000
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150 -5.6705 2.00000
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160 -5.4073 2.00000
161 -5.3966 2.00000
162 -5.3749 2.00000
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184 -4.8103 2.00000
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195 -4.5479 2.00000
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200 -4.4473 2.00000
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202 -4.4052 2.00000
203 -4.3601 2.00000
204 -4.3491 2.00000
205 -4.3308 2.00000
206 -4.3090 2.00000
207 -4.2978 2.00000
208 -4.2699 2.00000
209 -4.2597 2.00000
210 -4.2267 2.00000
211 -4.2061 2.00000
212 -4.1679 2.00000
213 -4.1414 2.00000
214 -4.1190 2.00000
215 -4.0860 2.00000
216 -4.0717 2.00000
217 -4.0344 2.00000
218 -3.9878 2.00000
219 -3.9782 2.00000
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231 -3.7199 2.00000
232 -3.7052 2.00000
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236 -3.6161 2.00000
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240 -3.5059 2.00000
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243 -3.4474 2.00000
244 -3.4368 2.00000
245 -3.4048 2.00000
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247 -3.3582 2.00000
248 -3.3376 2.00000
249 -3.3155 2.00000
250 -3.3002 2.00000
251 -3.2741 2.00000
252 -3.2499 2.00000
253 -3.2351 2.00000
254 -3.2054 2.00000
255 -3.1933 2.00000
256 -3.1733 2.00000
257 -3.1517 2.00000
258 -3.1304 2.00000
259 -3.1029 2.00000
260 -3.0943 2.00000
261 -3.0868 2.00000
262 -3.0634 2.00000
263 -3.0396 2.00000
264 -3.0157 2.00000
265 -3.0039 2.00000
266 -2.9777 2.00000
267 -2.9722 2.00000
268 -2.9488 2.00000
269 -2.8825 2.00000
270 -2.8528 2.00000
271 -2.8181 2.00000
272 -2.7613 2.00000
273 -2.7300 2.00000
274 -2.6999 2.00000
275 -2.6647 2.00000
276 -2.5584 2.00000
277 -2.5017 2.00000
278 -2.4770 2.00000
279 -2.4234 2.00000
280 -1.2708 1.99997
281 2.5327 -0.00000
282 3.1356 -0.00000
283 3.6217 -0.00000
284 4.0292 -0.00000
285 4.3476 0.00000
286 4.4714 0.00000
287 4.5031 0.00000
288 4.5618 0.00000
289 4.6124 0.00000
290 4.8295 0.00000
291 4.8416 0.00000
292 5.1283 0.00000
293 5.1514 0.00000
294 5.1841 0.00000
295 5.2335 0.00000
296 5.2802 0.00000
297 5.3427 0.00000
298 5.3866 0.00000
299 5.4566 0.00000
300 5.4857 0.00000
301 5.5972 0.00000
302 5.6291 0.00000
303 5.7116 0.00000
304 5.7240 0.00000
305 5.8498 0.00000
306 5.9042 0.00000
307 5.9848 0.00000
308 6.0097 0.00000
309 6.0825 0.00000
310 6.1270 0.00000
311 6.1890 0.00000
312 6.2160 0.00000
313 6.2429 0.00000
314 6.2583 0.00000
315 6.3197 0.00000
316 6.3458 0.00000
317 6.3540 0.00000
318 6.4040 0.00000
319 6.4436 0.00000
320 6.5067 0.00000
321 6.5398 0.00000
322 6.5536 0.00000
323 6.5737 0.00000
324 6.5953 0.00000
325 6.6242 0.00000
326 6.6529 0.00000
327 6.6658 0.00000
328 6.7323 0.00000
329 6.7624 0.00000
330 6.7958 0.00000
331 6.8152 0.00000
332 6.8363 0.00000
333 6.8422 0.00000
334 6.8749 0.00000
335 6.8900 0.00000
336 6.9266 0.00000
337 6.9750 0.00000
338 7.0220 0.00000
339 7.0347 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4644 2.00000
2 -21.9736 2.00000
3 -21.8205 2.00000
4 -21.7325 2.00000
5 -21.7108 2.00000
6 -21.6178 2.00000
7 -21.5601 2.00000
8 -21.5229 2.00000
9 -21.4447 2.00000
10 -21.3984 2.00000
11 -21.3679 2.00000
12 -21.3293 2.00000
13 -21.3105 2.00000
14 -21.2914 2.00000
15 -21.2644 2.00000
16 -21.2490 2.00000
17 -21.2166 2.00000
18 -21.1906 2.00000
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20 -20.9817 2.00000
21 -20.8739 2.00000
22 -20.8330 2.00000
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25 -20.7221 2.00000
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29 -20.6027 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.081 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57694.79267 57629.28553-69277.93956 -94.11342 443.55868 -182.15095
Hartree 67620.27254 67318.32285-56973.84558 -6.95592 472.39055 -120.07432
E(xc) -2611.01325 -2609.55118 -2611.15563 0.57279 -0.12437 -0.40519
Local ************************118347.10568 105.71225 -935.73239 270.65938
n-local -800.19532 -795.02890 -781.09187 -10.78888 -4.61907 0.25397
augment 335.28691 332.06344 329.80704 0.95423 1.66755 1.94428
Kinetic 10530.32174 10478.41872 10442.53361 12.31851 25.23423 27.50372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6607966 -24.1979581 -40.9891111 7.6995587 2.3751842 -2.2691097
in kB -12.7200410 -17.4283769 -29.5220644 5.5455428 1.7107066 -1.6343073
external PRESSURE = -19.8901608 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
-----------------------------------------------------------------------------------------------
0.479E+01 0.112E+02 0.735E+02 -.429E+01 -.103E+02 -.735E+02 -.460E+00 -.769E+00 -.213E-01 -.407E-04 -.119E-03 -.237E-03
0.237E+01 0.782E+01 0.231E+03 -.252E+01 -.762E+01 -.231E+03 0.812E-01 -.257E+00 -.299E+00 -.260E-05 -.424E-04 0.184E-03
0.458E+02 0.563E+02 -.458E+03 -.456E+02 -.574E+02 0.458E+03 -.118E+00 0.111E+01 0.331E+00 0.493E-04 -.270E-03 0.440E-03
0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.157E-04 -.771E-05 0.113E-03
0.177E+02 -.316E+00 -.772E+02 -.149E+02 0.168E+01 0.778E+02 -.287E+01 -.829E+00 -.115E+01 -.862E-04 -.382E-04 -.412E-03
0.816E+01 0.284E+00 0.375E+03 -.798E+01 -.993E-01 -.376E+03 -.184E+00 -.168E+00 0.296E+00 -.359E-04 -.572E-04 0.391E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.117E-04 -.473E-04 -.604E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.286E-04 -.314E-04 -.997E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.144E-04 0.742E-04 -.149E-03
-.348E+02 0.365E+02 -.265E+02 0.407E+02 -.393E+02 0.220E+02 -.588E+01 0.274E+01 0.438E+01 0.179E-04 -.596E-04 -.841E-06
0.449E+02 0.547E+02 -.975E+02 -.507E+02 -.594E+02 0.943E+02 0.581E+01 0.465E+01 0.324E+01 -.134E-04 -.108E-03 0.626E-04
0.457E+02 -.771E+02 -.147E+03 -.506E+02 0.838E+02 0.146E+03 0.484E+01 -.674E+01 0.408E+00 -.853E-04 -.304E-04 0.148E-03
-.250E+02 0.751E+02 -.164E+03 0.274E+02 -.829E+02 0.164E+03 -.246E+01 0.777E+01 -.561E+00 0.442E-04 -.274E-04 0.266E-03
0.336E+02 0.141E+01 -.200E+03 -.377E+02 -.434E+01 0.206E+03 0.425E+01 0.295E+01 -.642E+01 0.550E-05 0.532E-04 0.331E-03
-.899E+02 0.645E+01 -.163E+03 0.979E+02 -.698E+01 0.164E+03 -.806E+01 0.580E+00 -.177E+01 -.485E-04 0.716E-04 0.150E-03
-.545E+02 0.230E+02 -.130E+03 0.622E+02 -.270E+02 0.132E+03 -.735E+01 0.398E+01 -.967E+00 -.148E-03 0.771E-04 0.135E-03
0.321E+02 -.254E+02 -.602E+02 -.335E+02 0.255E+02 0.524E+02 0.130E+01 -.655E-01 0.801E+01 -.685E-04 0.727E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.224E+02 0.100E+03 0.846E-12 -.419E-12 0.107E-11 0.135E+03 0.225E+02 -.100E+03 -.558E-03 0.100E-02 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.032833 0.096508 0.038109
3.64319 1.18663 7.19093 -0.077605 -0.052549 -0.091168
2.93606 0.85104 14.24867 0.009551 0.004249 0.001641
0.98016 3.85214 3.50165 -0.002346 -0.024016 -0.040790
0.91191 3.70066 10.83196 -0.042529 0.536513 -0.589105
3.42637 3.59238 5.35134 -0.005982 0.015881 -0.094295
3.36595 3.36053 12.56245 -0.037827 -0.058209 -0.075810
1.25716 6.12920 8.94385 -0.105983 -0.201397 0.231347
3.70061 6.06168 7.17946 -0.044764 -0.001436 0.032889
3.25634 5.74055 14.50101 0.091811 -0.044759 0.090381
1.10768 8.70983 3.42919 -0.002001 -0.006881 -0.051856
0.86185 8.51466 10.85531 0.476377 -0.319976 -0.014172
3.50580 8.47334 5.34819 -0.025693 -0.028936 -0.097571
3.38577 8.15439 12.63969 -0.015012 0.096573 -0.067090
6.08976 1.66641 9.05526 0.029347 -0.049403 -0.239935
8.47391 0.94253 7.21552 0.070119 -0.039130 -0.127775
7.93750 1.18681 14.44811 0.014875 0.003085 0.042629
5.81565 3.57445 3.47499 0.049827 -0.007483 -0.025925
5.84833 4.11701 10.79491 -0.270572 0.865254 -0.213466
8.25403 3.36542 5.37144 0.011988 0.065331 -0.101399
8.17800 3.44403 12.55472 0.023281 0.033361 0.018210
6.16166 6.59339 9.01815 -0.055632 -0.088760 0.091345
8.53625 5.87040 7.14229 0.067201 0.021696 0.011274
7.98931 6.37941 15.21389 -0.020407 0.006598 0.068594
5.88685 8.45173 3.45303 0.041206 0.001427 -0.013881
5.75108 8.99104 10.84739 0.399402 -0.654437 0.603109
8.35242 8.26439 5.29994 0.009338 0.011235 -0.124613
8.21070 8.34206 12.75510 0.035494 0.021312 0.020421
9.41422 3.76443 15.25374 -0.034243 0.010320 -0.022293
5.29293 2.08013 15.16896 0.066993 0.017786 0.006041
5.56531 4.97551 16.23880 -0.120407 0.023561 -0.059168
0.69799 0.14651 2.41642 -0.012440 -0.017370 0.025008
0.79461 0.27824 10.26788 -0.093598 -0.040192 0.033147
2.93808 2.34424 6.28344 0.006609 0.003391 0.042123
2.90678 1.80963 12.92217 -0.026808 0.046814 -0.034405
1.50512 2.61629 2.51596 0.002458 0.039310 0.015314
1.52236 2.69321 9.71735 -0.029055 -0.173334 -0.065846
4.07524 4.76882 6.27120 0.022118 -0.068212 -0.002929
3.51174 4.24213 13.93382 -0.016162 0.069238 0.030879
4.53334 3.00847 4.30796 0.030535 -0.021669 0.016663
4.37021 3.65170 11.25589 -0.484209 -0.664646 1.178557
2.17067 4.24195 4.54961 -0.035580 0.019810 0.024909
1.94013 3.96836 12.02338 0.041186 0.002860 0.020958
2.60550 0.68284 8.34240 0.017762 -0.005367 -0.005130
1.46414 0.68014 14.92355 -0.004811 -0.009071 0.009958
0.13701 1.40821 7.86991 -0.029934 0.023117 -0.009825
8.73030 2.24748 15.43422 -0.012583 -0.014902 -0.013783
0.49536 5.06854 2.56549 -0.005868 -0.018894 0.028164
0.69133 5.13438 10.09884 -0.292115 0.166160 -0.478153
3.00486 7.23003 6.27931 -0.012077 0.048308 -0.003059
3.76599 6.71390 13.28075 -0.056225 -0.078120 0.003751
1.61609 7.42942 2.49391 0.004129 0.005875 0.027215
1.40408 7.58213 9.65039 -0.058169 0.126578 -0.023469
4.11017 9.66701 6.28089 0.020624 -0.020555 0.031197
3.66832 9.20676 13.84538 -0.022172 0.001124 -0.009470
4.64460 7.88531 4.34328 0.010873 0.003823 0.038615
4.28641 8.47814 11.32577 0.168907 -0.083293 0.021792
2.27596 9.10900 4.49739 -0.010408 0.024700 0.040509
1.83496 8.36105 12.16326 -0.000938 -0.001963 0.027896
2.70045 5.62431 8.39224 0.068200 0.016980 -0.067291
0.28041 6.25708 7.65577 -0.017688 0.059668 -0.081378
8.98266 5.22456 15.92420 0.024797 -0.111212 0.012940
5.43753 9.62382 2.44379 0.011231 -0.012642 0.018306
5.60880 0.78033 10.33861 0.070604 -0.061265 0.259898
7.96584 1.89758 6.00423 -0.025059 0.020244 0.047810
7.65848 1.96360 13.03062 -0.002003 0.002808 -0.003931
6.33914 2.30596 2.53196 -0.011563 0.025613 0.011273
6.42018 3.16217 9.60558 0.084918 -0.052325 0.207109
8.56655 4.33340 6.63840 -0.012127 -0.087406 -0.027684
9.01640 4.17025 13.72236 0.022455 -0.006580 0.005712
9.50238 3.20729 4.35038 0.047628 -0.033672 0.008625
9.22310 3.17975 11.40751 1.102122 -0.321508 -1.748346
6.98005 3.94776 4.55312 -0.039964 0.011488 0.020290
6.88354 4.24480 12.04866 0.021749 -0.009218 0.014651
7.39455 0.94838 8.42524 -0.094819 0.025905 0.090311
6.50658 0.94030 15.22659 0.047396 -0.025947 -0.015782
4.95317 1.81032 7.91203 0.081572 0.016755 0.099219
3.83082 1.46529 15.49031 -0.096899 -0.006462 -0.001984
5.40081 4.76328 2.47208 -0.006881 -0.004405 -0.003424
5.72889 5.64051 10.25825 -0.198773 0.061908 -0.331505
8.05086 6.77733 5.88571 -0.033783 0.038768 0.011472
8.23241 7.00028 13.70334 0.033643 0.063587 -0.143831
6.37924 7.16884 2.51406 0.011133 0.019309 0.019263
6.31915 8.09314 9.62248 -0.006816 0.132576 -0.035279
8.66875 9.20291 6.59193 0.011798 -0.018288 0.028829
8.65293 9.53972 13.90393 0.013491 -0.030916 -0.027192
9.59971 8.13111 4.27945 0.059034 -0.028038 0.026450
9.12757 8.07245 11.38136 -0.635025 0.488901 1.568395
7.08244 8.86113 4.48485 -0.048607 0.037965 0.006852
6.76166 8.82847 12.16252 -0.024416 -0.012767 -0.021947
7.56425 6.05952 8.42406 -0.027394 -0.005520 0.005112
6.56014 5.60080 15.10829 0.054076 0.014744 -0.126963
5.06937 6.63853 7.82524 0.016022 0.022677 -0.037420
4.12694 5.70555 15.92000 0.077065 -0.048072 -0.031927
5.57124 3.33845 16.14479 0.031110 0.048341 -0.057527
5.25555 2.53738 13.58264 -0.072783 -0.005911 -0.081783
8.05977 7.55456 16.35126 -0.047816 -0.041801 -0.011587
1.19207 3.56290 15.77534 0.026768 0.024542 0.003929
1.76348 6.30262 14.84191 0.024958 -0.069948 0.020574
6.06215 5.31202 17.76577 -0.095769 0.118794 -0.038300
3.73568 6.62724 18.65145 -0.444302 0.259540 -0.034975
1.00570 1.09031 2.51267 0.003460 -0.016361 -0.014577
1.94674 2.90037 1.69924 0.007699 -0.015686 -0.006723
0.93543 5.96285 2.56643 0.010697 0.011735 -0.012992
2.04724 7.67811 1.65985 0.000543 -0.016871 0.000200
5.77267 0.81621 2.53088 0.003012 -0.015597 -0.029028
6.71537 2.57148 1.67677 0.000271 -0.012440 0.001652
5.77530 5.68547 2.53725 0.013541 0.018765 -0.012479
6.76885 7.42156 1.66092 0.003788 -0.019701 0.002441
6.00519 2.18370 13.05454 0.020704 -0.028962 -0.042665
0.77789 0.12016 14.50928 0.001252 -0.000775 0.001491
7.48424 8.33326 16.27212 -0.005176 -0.035679 -0.021597
1.46581 2.62482 15.82851 0.013728 -0.021788 0.001569
1.28133 5.93509 15.60563 0.099670 0.028210 0.040257
7.01553 5.23278 17.94418 -0.085102 0.054075 0.036221
4.58309 6.16431 18.73851 0.287935 -0.090913 0.105263
3.60243 6.62331 17.68204 -0.065990 0.027935 0.217735
-----------------------------------------------------------------------------------
total drift: 0.052195 0.088725 0.021764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1158479817 eV
energy without entropy= -847.1274438304 energy(sigma->0) = -847.11971326
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
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 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.963 0.487 2.072
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.958 0.476 2.058
30 0.629 0.980 0.497 2.106
31 0.624 0.969 0.490 2.083
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.227
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.232 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.968 0.006 4.211
95 1.233 2.991 0.005 4.230
96 1.244 2.988 0.010 4.241
97 1.243 2.956 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.243 2.961 0.010 4.214
100 1.240 2.966 0.010 4.215
101 1.249 2.939 0.015 4.204
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 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.157 0.006 0.000 0.163
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1087.160
User time (sec): 900.022
System time (sec): 187.139
Elapsed time (sec): 1088.430
Maximum memory used (kb): 941848.
Average memory used (kb): N/A
Minor page faults: 291508
Major page faults: 0
Voluntary context switches: 23244