./iterations/neb0_image02_iter11_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 2025.06.30 22:52:46
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 0.303 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.590 0.618- 39 1.62 99 1.64 51 1.64 94 1.70
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 57 1.62 55 1.62 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 0.352 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 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.66
31 0.564 0.514 0.696- 94 1.62 92 1.65 95 1.66 100 1.70
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.359 0.437 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.59 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 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 0.379 0.687 0.564- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 14 1.62 3 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.519- 14 1.63 12 1.63
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.919 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 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 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 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 0.099 0.651- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.662- 30 1.62 3 1.64
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.840 0.717 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.581 0.648- 24 1.62 31 1.65
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.421 0.589 0.680- 31 1.62 10 1.70
95 0.570 0.344 0.691- 30 1.62 31 1.66
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.171 0.643 0.629- 114 0.98 10 1.64
100 0.632 0.531 0.762- 115 0.99 31 1.70
101 0.380 0.682 0.794- 116 0.93 117 1.00
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.127 0.610 0.664- 99 0.98
115 0.731 0.533 0.771- 100 0.99
116 0.461 0.635 0.801- 101 0.93
117 0.351 0.693 0.753- 101 1.00
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
0.302819020 0.088031410 0.608810020
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344915290 0.345053290 0.536026890
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.329279310 0.590071940 0.617944080
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345734720 0.839351320 0.539032640
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814290440 0.121095000 0.616783410
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838804590 0.352453530 0.535851880
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817900570 0.655695840 0.650417630
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841649920 0.855115490 0.544507920
0.964967360 0.385995080 0.651080700
0.543497340 0.215235100 0.648378410
0.563692930 0.513718180 0.695518050
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299064690 0.186248730 0.552001910
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358945180 0.436515630 0.594707160
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198791040 0.407118060 0.513224510
0.267386660 0.070075480 0.356091680
0.152162160 0.068959190 0.637783590
0.014060210 0.144516440 0.335923740
0.897319150 0.229158820 0.658506970
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378814160 0.687211150 0.564355730
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377097170 0.944744130 0.591178250
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187006720 0.862931540 0.519480680
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919001100 0.535194630 0.679540990
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785226120 0.200531560 0.556110880
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924076660 0.427020710 0.585744210
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706062080 0.435125730 0.514394860
0.758857240 0.097326340 0.359627710
0.667963920 0.098675630 0.650604100
0.508313220 0.185781620 0.337721450
0.393215280 0.151713750 0.661761630
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839522610 0.717497290 0.584998070
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886862440 0.977581130 0.593645600
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693286540 0.905734090 0.519080590
0.776272950 0.621851440 0.359577360
0.669513430 0.580574510 0.647961480
0.520238550 0.681272050 0.334016810
0.421149390 0.589181760 0.679512830
0.569661470 0.343503280 0.690937840
0.539886390 0.264152240 0.580851030
0.827607750 0.777204880 0.698269400
0.121074690 0.366853490 0.674100190
0.171305340 0.642770850 0.628959510
0.631989370 0.531294930 0.761979220
0.379505120 0.681834630 0.794149650
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
0.615032650 0.224722220 0.558234540
0.082028630 0.012140830 0.619542390
0.766653720 0.855517930 0.694310620
0.149943760 0.270831610 0.676083540
0.126712610 0.610434120 0.663919160
0.730891450 0.533351220 0.771296380
0.460575490 0.634831760 0.800735770
0.350502930 0.693124070 0.753406100
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
0.30281902 0.08803141 0.60881002
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34491529 0.34505329 0.53602689
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32927931 0.59007194 0.61794408
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34573472 0.83935132 0.53903264
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81429044 0.12109500 0.61678341
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83880459 0.35245353 0.53585188
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81790057 0.65569584 0.65041763
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84164992 0.85511549 0.54450792
0.96496736 0.38599508 0.65108070
0.54349734 0.21523510 0.64837841
0.56369293 0.51371818 0.69551805
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29906469 0.18624873 0.55200191
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35894518 0.43651563 0.59470716
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19879104 0.40711806 0.51322451
0.26738666 0.07007548 0.35609168
0.15216216 0.06895919 0.63778359
0.01406021 0.14451644 0.33592374
0.89731915 0.22915882 0.65850697
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37881416 0.68721115 0.56435573
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37709717 0.94474413 0.59117825
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18700672 0.86293154 0.51948068
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91900110 0.53519463 0.67954099
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78522612 0.20053156 0.55611088
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92407666 0.42702071 0.58574421
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70606208 0.43512573 0.51439486
0.75885724 0.09732634 0.35962771
0.66796392 0.09867563 0.65060410
0.50831322 0.18578162 0.33772145
0.39321528 0.15171375 0.66176163
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83952261 0.71749729 0.58499807
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88686244 0.97758113 0.59364560
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69328654 0.90573409 0.51908059
0.77627295 0.62185144 0.35957736
0.66951343 0.58057451 0.64796148
0.52023855 0.68127205 0.33401681
0.42114939 0.58918176 0.67951283
0.56966147 0.34350328 0.69093784
0.53988639 0.26415224 0.58085103
0.82760775 0.77720488 0.69826940
0.12107469 0.36685349 0.67410019
0.17130534 0.64277085 0.62895951
0.63198937 0.53129493 0.76197922
0.37950512 0.68183463 0.79414965
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
0.61503265 0.22472222 0.55823454
0.08202863 0.01214083 0.61954239
0.76665372 0.85551793 0.69431062
0.14994376 0.27083161 0.67608354
0.12671261 0.61043412 0.66391916
0.73089145 0.53335122 0.77129638
0.46057549 0.63483176 0.80073577
0.35050293 0.69312407 0.75340610
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95076543 0.85780623 14.26300633
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36096496 3.36230967 12.55786645
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.20860297 5.74984981 14.47699616
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.36894975 8.17890785 12.62828420
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93470662 1.17998843 14.44980436
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17358034 3.43441998 12.55376637
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96988488 6.38931009 15.23777610
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20130615 8.33251897 12.75655731
9.40295075 3.76125958 15.25331029
5.29601200 2.09731969 15.19000191
5.49280429 5.00583434 16.29437431
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91418204 1.81486722 12.93212411
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49767670 4.25354798 13.93260904
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93708351 3.96708865 12.02365959
2.60550118 0.68283790 8.34240193
1.48271678 0.67196041 14.94178986
0.13700719 1.40821444 7.86991389
8.74376494 2.23299687 15.42729057
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69128640 6.69640535 13.22154545
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67455550 9.20588912 13.84993486
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82225332 8.40868106 12.17022714
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.95504080 5.21510774 15.92006886
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65149459 1.95404369 13.02838774
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00449868 4.16102644 13.72262791
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88009485 4.24000435 12.05107817
7.39454778 0.94837900 8.42524291
6.50885418 0.96152691 15.24214466
4.95316668 1.81031556 7.91203006
3.83161552 1.47834733 15.50353970
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18057696 6.99152319 13.70514758
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64187141 9.52586336 13.90773915
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75560590 8.82576281 12.16085396
7.56425203 6.05951942 8.42406333
6.52395311 5.65730381 15.18023421
5.06937091 6.63853286 7.82523894
4.10381442 5.74117561 15.91940914
5.55096366 3.34720588 16.18707062
5.26082575 2.57398396 13.60799206
8.06447475 7.57333306 16.35883206
1.17979052 3.57473780 15.79260354
1.66925405 6.26336485 14.73506213
6.15830666 5.17710781 17.85140533
3.69801933 6.64401482 18.60508387
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
5.99307495 2.18976522 13.07814017
0.79931322 0.11830413 14.51444086
7.47051918 8.33644048 16.26608703
1.46109998 2.63906987 15.83906883
1.23472822 5.94826540 15.55408563
7.12204017 5.19714496 18.06968478
4.48799496 6.18600382 18.75938138
3.41541271 6.75402274 17.65055702
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4228712E+04 (-0.2386154E+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 = 45854.60648954
-Hartree energ DENC = -75963.92199143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59452052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02029382
eigenvalues EBANDS = -1934.60692954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.71171167 eV
energy without entropy = 4228.73200549 energy(sigma->0) = 4228.71847628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4660440E+04 (-0.4560524E+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 = 45854.60648954
-Hartree energ DENC = -75963.92199143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59452052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01295056
eigenvalues EBANDS = -6595.07974409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.72785850 eV
energy without entropy = -431.74080906 energy(sigma->0) = -431.73217536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5113511E+03 (-0.5091659E+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 = 45854.60648954
-Hartree energ DENC = -75963.92199143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59452052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03151955
eigenvalues EBANDS = -7106.44943680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.07898222 eV
energy without entropy = -943.11050177 energy(sigma->0) = -943.08948873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216697E+02 (-0.1212192E+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 = 45854.60648954
-Hartree energ DENC = -75963.92199143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59452052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03082408
eigenvalues EBANDS = -7118.61571482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.24595571 eV
energy without entropy = -955.27677979 energy(sigma->0) = -955.25623040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3997649E+00 (-0.3992264E+00)
number of electron 559.9999573 magnetization
augmentation part 51.9049035 magnetization
Broyden mixing:
rms(total) = 0.81197E+01 rms(broyden)= 0.81140E+01
rms(prec ) = 0.84320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -75963.92199143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59452052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03048490
eigenvalues EBANDS = -7119.01514055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64572062 eV
energy without entropy = -955.67620552 energy(sigma->0) = -955.65588226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082594E+03 (-0.4718684E+02)
number of electron 559.9999646 magnetization
augmentation part 42.2511028 magnetization
Broyden mixing:
rms(total) = 0.37599E+01 rms(broyden)= 0.37576E+01
rms(prec ) = 0.37927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77271.36423767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59525686
PAW double counting = 45864.41122070 -45467.79519532
entropy T*S EENTRO = 0.01181353
eigenvalues EBANDS = -5763.56881541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38629678 eV
energy without entropy = -847.39811031 energy(sigma->0) = -847.39023462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4871162E+00 (-0.1448354E+01)
number of electron 559.9999650 magnetization
augmentation part 41.5750685 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77478.10790589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.68633615
PAW double counting = 65429.80682857 -65032.86273295
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5567.75696287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89918061 eV
energy without entropy = -846.91077645 energy(sigma->0) = -846.90304589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3272488E+00 (-0.9705249E-01)
number of electron 559.9999649 magnetization
augmentation part 41.7848614 magnetization
Broyden mixing:
rms(total) = 0.59572E+00 rms(broyden)= 0.59570E+00
rms(prec ) = 0.61289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0860 1.0860 2.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77574.50138158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.64871838
PAW double counting = 75415.43487301 -75018.55696969
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5474.93242835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57193185 eV
energy without entropy = -846.58352769 energy(sigma->0) = -846.57579713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4009087E-01 (-0.4120931E-01)
number of electron 559.9999649 magnetization
augmentation part 41.7110288 magnetization
Broyden mixing:
rms(total) = 0.85874E-01 rms(broyden)= 0.85830E-01
rms(prec ) = 0.95999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
2.5188 1.0352 1.0352 1.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77698.29945163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55521770
PAW double counting = 83260.98471853 -82864.67944738
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5356.42813457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53184098 eV
energy without entropy = -846.54343682 energy(sigma->0) = -846.53570626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6900486E-02 (-0.6745875E-02)
number of electron 559.9999649 magnetization
augmentation part 41.6692570 magnetization
Broyden mixing:
rms(total) = 0.58929E-01 rms(broyden)= 0.58901E-01
rms(prec ) = 0.66925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.5546 1.6570 1.0228 1.0228 0.6815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77720.69415050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08644664
PAW double counting = 82816.13073677 -82419.79023979
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5334.60679097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53874146 eV
energy without entropy = -846.55033731 energy(sigma->0) = -846.54260674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1132162E-03 (-0.6528899E-03)
number of electron 559.9999649 magnetization
augmentation part 41.6819497 magnetization
Broyden mixing:
rms(total) = 0.32588E-01 rms(broyden)= 0.32585E-01
rms(prec ) = 0.41210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.5050 2.2585 1.0272 1.0272 1.0118 1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77731.83443509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20332603
PAW double counting = 82599.96530256 -82203.54238764
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5323.66591691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53885468 eV
energy without entropy = -846.55045052 energy(sigma->0) = -846.54271996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1479552E-02 (-0.6421957E-03)
number of electron 559.9999649 magnetization
augmentation part 41.6825530 magnetization
Broyden mixing:
rms(total) = 0.11354E-01 rms(broyden)= 0.11343E-01
rms(prec ) = 0.20331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
2.9488 2.5178 1.1451 1.1451 0.9043 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77748.42098838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34410831
PAW double counting = 82280.05140186 -81883.56239641
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5307.28771599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54033423 eV
energy without entropy = -846.55193008 energy(sigma->0) = -846.54419951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3167055E-02 (-0.4014187E-03)
number of electron 559.9999649 magnetization
augmentation part 41.6872619 magnetization
Broyden mixing:
rms(total) = 0.12842E-01 rms(broyden)= 0.12836E-01
rms(prec ) = 0.17002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
3.0876 2.5427 1.1463 1.1463 1.1460 1.1460 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77760.93208355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41885107
PAW double counting = 82184.20234456 -81787.66742557
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5294.90044418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54350129 eV
energy without entropy = -846.55509713 energy(sigma->0) = -846.54736657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3716922E-02 (-0.2469318E-03)
number of electron 559.9999649 magnetization
augmentation part 41.6862094 magnetization
Broyden mixing:
rms(total) = 0.87919E-02 rms(broyden)= 0.87841E-02
rms(prec ) = 0.11735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6047
3.5129 2.4362 2.2336 1.1412 1.1412 0.9043 1.0375 1.0177 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77768.25767437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44635288
PAW double counting = 82233.24589396 -81836.71185340
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5287.60519366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54721821 eV
energy without entropy = -846.55881405 energy(sigma->0) = -846.55108349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4646366E-02 (-0.1156689E-03)
number of electron 559.9999649 magnetization
augmentation part 41.6847579 magnetization
Broyden mixing:
rms(total) = 0.35929E-02 rms(broyden)= 0.35870E-02
rms(prec ) = 0.52978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
4.7826 2.7840 2.4831 1.0744 1.0744 1.0933 1.0933 0.8851 0.9275 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77777.11763883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48134604
PAW double counting = 82324.25070426 -81927.72200259
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.77952982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55186457 eV
energy without entropy = -846.56346042 energy(sigma->0) = -846.55572986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2038798E-02 (-0.4071781E-04)
number of electron 559.9999649 magnetization
augmentation part 41.6835123 magnetization
Broyden mixing:
rms(total) = 0.35187E-02 rms(broyden)= 0.35174E-02
rms(prec ) = 0.41729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
5.2822 2.8158 2.4648 1.0208 1.0208 1.0163 1.0163 1.1562 1.1562 0.9466
0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77781.07302673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48579598
PAW double counting = 82338.84294883 -81942.31876319
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.82611464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55390337 eV
energy without entropy = -846.56549922 energy(sigma->0) = -846.55776865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9441960E-03 (-0.1717679E-04)
number of electron 559.9999649 magnetization
augmentation part 41.6836690 magnetization
Broyden mixing:
rms(total) = 0.23475E-02 rms(broyden)= 0.23460E-02
rms(prec ) = 0.28289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
5.6150 2.8222 2.4504 1.3530 1.3530 1.3159 1.0464 1.0464 0.8983 0.8983
0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77782.12957448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48176966
PAW double counting = 82323.52842006 -81927.00456818
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5273.76615101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55484757 eV
energy without entropy = -846.56644341 energy(sigma->0) = -846.55871285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7377776E-03 (-0.2962666E-05)
number of electron 559.9999649 magnetization
augmentation part 41.6838875 magnetization
Broyden mixing:
rms(total) = 0.11438E-02 rms(broyden)= 0.11435E-02
rms(prec ) = 0.15207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8677
6.9183 3.2247 2.5392 2.4423 0.9660 0.9660 1.1660 1.1660 0.8649 1.0451
1.0451 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77782.87096572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47878862
PAW double counting = 82313.70513944 -81917.18214955
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5273.02165452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55558535 eV
energy without entropy = -846.56718119 energy(sigma->0) = -846.55945063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.4894289E-03 (-0.3459390E-05)
number of electron 559.9999649 magnetization
augmentation part 41.6841736 magnetization
Broyden mixing:
rms(total) = 0.62588E-03 rms(broyden)= 0.62518E-03
rms(prec ) = 0.78222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
7.0828 3.3806 2.6187 2.4831 1.2512 1.2512 0.9798 0.9798 1.0325 1.0325
0.8913 0.8913 1.1262 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77783.54678952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47640578
PAW double counting = 82308.42311552 -81911.90083867
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.34322426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55607477 eV
energy without entropy = -846.56767062 energy(sigma->0) = -846.55994006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.1039829E-03 (-0.2797156E-05)
number of electron 559.9999649 magnetization
augmentation part 41.6839919 magnetization
Broyden mixing:
rms(total) = 0.63701E-03 rms(broyden)= 0.63606E-03
rms(prec ) = 0.70871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8280
7.3734 3.5136 2.8225 2.4686 1.2398 1.2398 0.9746 0.9746 1.1777 1.1123
0.9869 0.8538 0.8538 0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77783.66522419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47871243
PAW double counting = 82308.99038184 -81912.46765665
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.22764857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55617876 eV
energy without entropy = -846.56777460 energy(sigma->0) = -846.56004404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3281995E-04 (-0.3611643E-06)
number of electron 559.9999649 magnetization
augmentation part 41.6841184 magnetization
Broyden mixing:
rms(total) = 0.55507E-03 rms(broyden)= 0.55503E-03
rms(prec ) = 0.59957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
7.3772 3.6787 2.8273 2.4455 1.6030 1.2836 1.2836 1.0535 1.0535 0.8610
0.9119 0.9119 1.0046 1.0046 0.9553 0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77783.71486546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47843781
PAW double counting = 82308.51243907 -81911.98876513
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.17871425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55621158 eV
energy without entropy = -846.56780742 energy(sigma->0) = -846.56007686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1914883E-04 (-0.2105501E-06)
number of electron 559.9999649 magnetization
augmentation part 41.6841299 magnetization
Broyden mixing:
rms(total) = 0.23623E-03 rms(broyden)= 0.23610E-03
rms(prec ) = 0.27008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9112
7.8202 4.6660 2.9300 2.4941 2.2429 0.9950 0.9950 1.0079 1.0079 1.2554
1.2554 1.0078 1.0078 1.0499 1.0005 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77783.74581160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47901886
PAW double counting = 82310.42184052 -81913.89771896
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.14881591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55623073 eV
energy without entropy = -846.56782657 energy(sigma->0) = -846.56009601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8626848E-05 (-0.1413749E-06)
number of electron 559.9999649 magnetization
augmentation part 41.6841299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.60648954
-Hartree energ DENC = -77783.80565378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47971282
PAW double counting = 82310.87113118 -81914.34683110
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.08985484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55623935 eV
energy without entropy = -846.56783520 energy(sigma->0) = -846.56010464
--------------------------------------------------------------------------------------------------------
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 -90.3105 2 -90.3025 3 -90.2716 4 -89.9528 5 -90.0711
6 -90.2215 7 -90.4486 8 -90.1884 9 -90.2442 10 -90.4549
11 -89.9247 12 -90.4414 13 -90.2089 14 -90.3836 15 -90.4581
16 -90.2821 17 -91.1750 18 -89.9670 19 -90.3945 20 -90.1924
21 -90.4467 22 -90.2438 23 -90.1740 24 -90.5429 25 -89.9455
26 -90.5849 27 -90.1862 28 -91.1742 29 -90.7696 30 -90.6000
31 -90.6833 32 -75.4389 33 -76.3123 34 -76.1532 35 -76.0466
36 -76.4534 37 -76.1297 38 -76.1450 39 -75.9511 40 -76.0607
41 -76.2574 42 -76.0695 43 -75.7513 44 -76.2002 45 -76.3370
46 -76.1979 47 -76.7217 48 -75.4680 49 -75.9791 50 -76.1047
51 -76.2073 52 -76.4202 53 -76.2248 54 -76.1611 55 -76.2764
56 -76.0483 57 -76.3690 58 -76.0490 59 -76.4105 60 -76.1245
61 -76.0762 62 -76.4625 63 -75.4686 64 -76.5150 65 -76.1340
66 -76.9132 67 -76.5055 68 -76.4307 69 -76.1179 70 -76.5687
71 -76.0712 72 -76.3618 73 -76.0556 74 -76.5284 75 -76.2741
76 -76.7908 77 -76.2927 78 -76.4078 79 -75.4946 80 -76.1111
81 -76.0893 82 -76.4629 83 -76.4881 84 -76.2468 85 -76.1608
86 -76.9229 87 -76.0469 88 -76.5222 89 -76.0378 90 -76.4804
91 -76.1802 92 -76.0729 93 -76.1913 94 -76.5770 95 -76.3928
96 -76.5460 97 -76.2546 98 -76.3896 99 -76.2221 100 -75.9571
101 -74.7876 102 -38.9266 103 -40.6625 104 -38.9625 105 -40.6144
106 -38.9412 107 -40.7101 108 -38.9700 109 -40.6897 110 -40.4849
111 -40.3367 112 -40.5315 113 -40.2851 114 -40.2181 115 -40.1622
116 -39.5283 117 -38.6733
E-fermi : -1.3478 XC(G=0): -6.1517 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8787 2.00000
3 -21.8508 2.00000
4 -21.6967 2.00000
5 -21.6238 2.00000
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162 -5.3594 2.00000
163 -5.3405 2.00000
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196 -4.5133 2.00000
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200 -4.4090 2.00000
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202 -4.3679 2.00000
203 -4.3404 2.00000
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205 -4.3192 2.00000
206 -4.2903 2.00000
207 -4.2727 2.00000
208 -4.2493 2.00000
209 -4.2359 2.00000
210 -4.2157 2.00000
211 -4.1776 2.00000
212 -4.1448 2.00000
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214 -4.0909 2.00000
215 -4.0694 2.00000
216 -4.0369 2.00000
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231 -3.7147 2.00000
232 -3.6974 2.00000
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235 -3.6160 2.00000
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240 -3.4992 2.00000
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244 -3.3965 2.00000
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247 -3.3327 2.00000
248 -3.3155 2.00000
249 -3.2935 2.00000
250 -3.2732 2.00000
251 -3.2448 2.00000
252 -3.2124 2.00000
253 -3.2014 2.00000
254 -3.1751 2.00000
255 -3.1443 2.00000
256 -3.1215 2.00000
257 -3.1054 2.00000
258 -3.0814 2.00000
259 -3.0567 2.00000
260 -3.0530 2.00000
261 -3.0398 2.00000
262 -3.0177 2.00000
263 -3.0019 2.00000
264 -2.9806 2.00000
265 -2.9658 2.00000
266 -2.9577 2.00000
267 -2.9117 2.00000
268 -2.8693 2.00000
269 -2.8443 2.00000
270 -2.8118 2.00000
271 -2.7443 2.00000
272 -2.7266 2.00000
273 -2.6978 2.00000
274 -2.6647 2.00000
275 -2.6342 2.00000
276 -2.5605 2.00000
277 -2.5022 2.00000
278 -2.4901 2.00000
279 -2.4248 2.00000
280 -1.5163 2.00017
281 2.5396 -0.00000
282 3.1346 -0.00000
283 3.6089 -0.00000
284 3.8913 -0.00000
285 4.3739 0.00000
286 4.4642 0.00000
287 4.4945 0.00000
288 4.5775 0.00000
289 4.6095 0.00000
290 4.7729 0.00000
291 4.8435 0.00000
292 4.9035 0.00000
293 5.1636 0.00000
294 5.1959 0.00000
295 5.2350 0.00000
296 5.2896 0.00000
297 5.3570 0.00000
298 5.3607 0.00000
299 5.4047 0.00000
300 5.4751 0.00000
301 5.5765 0.00000
302 5.6332 0.00000
303 5.7063 0.00000
304 5.7509 0.00000
305 5.8584 0.00000
306 5.8782 0.00000
307 5.9456 0.00000
308 6.0038 0.00000
309 6.0542 0.00000
310 6.1105 0.00000
311 6.1914 0.00000
312 6.2216 0.00000
313 6.2446 0.00000
314 6.2684 0.00000
315 6.3045 0.00000
316 6.3413 0.00000
317 6.3744 0.00000
318 6.3987 0.00000
319 6.4208 0.00000
320 6.4567 0.00000
321 6.5335 0.00000
322 6.5411 0.00000
323 6.5704 0.00000
324 6.5962 0.00000
325 6.6372 0.00000
326 6.6505 0.00000
327 6.6690 0.00000
328 6.7439 0.00000
329 6.7676 0.00000
330 6.7932 0.00000
331 6.8123 0.00000
332 6.8295 0.00000
333 6.8549 0.00000
334 6.8743 0.00000
335 6.9030 0.00000
336 6.9370 0.00000
337 6.9523 0.00000
338 6.9999 0.00000
339 7.0249 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4067 2.00000
2 -21.9419 2.00000
3 -21.8014 2.00000
4 -21.6973 2.00000
5 -21.6080 2.00000
6 -21.5879 2.00000
7 -21.5448 2.00000
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10 -21.3824 2.00000
11 -21.3496 2.00000
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14 -21.2846 2.00000
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19 -20.9589 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
19.210 26.807 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
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-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 -0.010 -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 57512.06799 57459.63486-69117.28497 -90.50975 389.09626 -134.28490
Hartree 67438.19268 67161.10816-56815.39824 3.28573 438.66255 -103.73480
E(xc) -2610.62982 -2609.10540 -2610.55642 0.60487 -0.20172 -0.25228
Local ************************118027.96427 89.20288 -850.24688 212.95475
n-local -799.69340 -795.98030 -783.39853 -11.34577 -4.95644 0.57796
augment 335.36986 332.30149 329.99228 1.11823 1.89429 1.48982
Kinetic 10527.25625 10478.25845 10439.02909 14.94212 29.09808 19.03919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0034573 -24.8608108 -46.0553321 7.2983116 3.3461402 -4.2102664
in kB -12.9668395 -17.9057911 -33.1709677 5.2565479 2.4100295 -3.0324092
external PRESSURE = -21.3478661 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
-----------------------------------------------------------------------------------------------
0.478E+01 0.110E+02 0.734E+02 -.433E+01 -.102E+02 -.733E+02 -.442E+00 -.730E+00 -.510E-01 -.270E-04 -.991E-04 -.288E-03
0.229E+01 0.780E+01 0.231E+03 -.245E+01 -.759E+01 -.231E+03 0.814E-01 -.257E+00 -.309E+00 -.410E-05 -.429E-04 0.147E-03
0.430E+02 0.567E+02 -.457E+03 -.431E+02 -.576E+02 0.458E+03 0.253E-01 0.887E+00 -.208E+00 0.747E-04 -.270E-03 0.383E-03
0.243E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.501E-04 -.771E-04 0.295E-03
0.184E+02 0.266E+00 -.767E+02 -.156E+02 0.108E+01 0.773E+02 -.294E+01 -.829E+00 -.125E+01 -.788E-04 -.446E-04 -.440E-03
0.814E+01 0.288E+00 0.375E+03 -.796E+01 -.107E+00 -.375E+03 -.185E+00 -.166E+00 0.291E+00 -.535E-04 -.533E-04 0.443E-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 0.196E-04 -.534E-04 -.367E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.111E-04 0.166E-04 0.404E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.189E-04 0.753E-04 -.105E-03
-.338E+02 0.385E+02 -.272E+02 0.396E+02 -.415E+02 0.227E+02 -.578E+01 0.299E+01 0.441E+01 0.220E-05 -.506E-04 0.791E-05
0.458E+02 0.542E+02 -.963E+02 -.516E+02 -.588E+02 0.930E+02 0.579E+01 0.460E+01 0.335E+01 -.205E-04 -.110E-03 0.464E-04
0.476E+02 -.759E+02 -.145E+03 -.526E+02 0.825E+02 0.145E+03 0.500E+01 -.662E+01 0.530E+00 -.108E-03 -.686E-06 0.129E-03
-.258E+02 0.752E+02 -.163E+03 0.283E+02 -.830E+02 0.163E+03 -.253E+01 0.777E+01 -.509E+00 0.454E-04 -.261E-04 0.246E-03
0.286E+02 -.332E+01 -.202E+03 -.323E+02 0.889E+00 0.209E+03 0.379E+01 0.249E+01 -.674E+01 0.311E-04 0.601E-04 0.292E-03
-.872E+02 -.123E+01 -.161E+03 0.939E+02 0.146E+01 0.162E+03 -.754E+01 -.175E+00 -.201E+01 -.438E-04 0.546E-04 0.123E-03
-.588E+02 0.278E+02 -.133E+03 0.695E+02 -.339E+02 0.135E+03 -.835E+01 0.480E+01 -.211E+01 -.128E-03 0.605E-04 0.961E-04
0.411E+02 -.333E+02 -.637E+02 -.423E+02 0.337E+02 0.581E+02 0.243E+01 -.101E+01 0.700E+01 -.371E-04 0.425E-04 0.238E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.322E+02 0.920E+02 0.476E-12 -.711E-13 -.547E-12 0.137E+03 0.323E+02 -.920E+02 -.538E-03 0.935E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.006630 0.070323 0.064685
3.64319 1.18663 7.19093 -0.075960 -0.051348 -0.081494
2.95077 0.85781 14.26301 -0.060917 -0.045167 -0.116104
0.98016 3.85214 3.50165 -0.003588 -0.025373 -0.032019
0.91191 3.70066 10.83196 -0.149543 0.513603 -0.638470
3.42637 3.59238 5.35134 -0.005789 0.013640 -0.086557
3.36096 3.36231 12.55787 0.104128 0.108157 0.152550
1.25716 6.12920 8.94385 -0.110542 -0.240586 0.225213
3.70061 6.06168 7.17946 -0.037382 -0.001008 0.036672
3.20860 5.74985 14.47700 0.218548 -0.075808 -0.019690
1.10768 8.70983 3.42919 -0.003524 -0.005621 -0.042527
0.86185 8.51466 10.85531 0.261225 -0.154006 -0.097741
3.50580 8.47334 5.34819 -0.024469 -0.026953 -0.089988
3.36895 8.17891 12.62828 0.126361 -0.264619 0.077650
6.08976 1.66641 9.05526 0.033446 -0.047745 -0.226636
8.47391 0.94253 7.21552 0.073650 -0.035636 -0.112715
7.93471 1.17999 14.44980 0.079143 0.013235 -0.066850
5.81565 3.57445 3.47499 0.050379 -0.008931 -0.018324
5.84833 4.11701 10.79491 -0.245695 0.862358 -0.185008
8.25403 3.36542 5.37144 0.011032 0.061793 -0.092437
8.17358 3.43442 12.55377 -0.018220 0.024706 -0.008331
6.16166 6.59339 9.01815 -0.054126 -0.086739 0.107253
8.53625 5.87040 7.14229 0.057943 0.020642 0.018953
7.96988 6.38931 15.23778 -0.172546 -0.125732 -0.080290
5.88685 8.45173 3.45303 0.041585 0.002219 -0.005438
5.75108 8.99104 10.84739 0.388239 -0.641846 0.556302
8.35242 8.26439 5.29994 0.008492 0.012516 -0.114915
8.20131 8.33252 12.75656 0.026217 -0.008611 0.002893
9.40295 3.76126 15.25331 -0.038744 0.025019 0.026367
5.29601 2.09732 15.19000 0.002249 0.326869 0.157613
5.49280 5.00583 16.29437 2.618749 -0.707894 0.880250
0.69799 0.14651 2.41642 -0.012418 -0.017236 0.021768
0.79461 0.27824 10.26788 -0.108054 0.002512 -0.057830
2.93808 2.34424 6.28344 0.005928 0.006176 0.037465
2.91418 1.81487 12.93212 -0.013735 -0.080397 0.010315
1.50512 2.61629 2.51596 0.002695 0.038355 0.012244
1.52236 2.69321 9.71735 -0.019051 -0.163232 -0.064310
4.07524 4.76882 6.27120 0.020524 -0.069201 -0.005727
3.49768 4.25355 13.93261 0.022396 -0.079462 0.028069
4.53334 3.00847 4.30796 0.031593 -0.021311 0.012893
4.37021 3.65170 11.25589 -0.533683 -0.687071 1.190317
2.17067 4.24195 4.54961 -0.038006 0.020397 0.020731
1.93708 3.96709 12.02366 0.014193 0.008891 0.002621
2.60550 0.68284 8.34240 0.025421 -0.005582 -0.012209
1.48272 0.67196 14.94179 -0.073048 -0.028809 -0.013812
0.13701 1.40821 7.86991 -0.034116 0.027230 -0.022979
8.74376 2.23300 15.42729 -0.001055 0.007198 -0.001789
0.49536 5.06854 2.56549 -0.005786 -0.017239 0.024521
0.69133 5.13438 10.09884 -0.282918 0.176593 -0.483875
3.00486 7.23003 6.27931 -0.013936 0.049120 -0.005412
3.69129 6.69641 13.22155 0.067902 0.175889 0.248441
1.61609 7.42942 2.49391 0.004745 0.004099 0.023095
1.40408 7.58213 9.65039 -0.024714 0.139874 0.057243
4.11017 9.66701 6.28089 0.019702 -0.024249 0.026205
3.67456 9.20589 13.84993 -0.001402 0.044341 0.032412
4.64460 7.88531 4.34328 0.011807 0.003369 0.034648
4.28641 8.47814 11.32577 0.134012 -0.009151 -0.064705
2.27596 9.10900 4.49739 -0.012856 0.024126 0.036050
1.82225 8.40868 12.17023 0.005361 -0.017207 0.009000
2.70045 5.62431 8.39224 0.064270 0.020796 -0.066685
0.28041 6.25708 7.65577 -0.010590 0.065610 -0.076133
8.95504 5.21511 15.92007 0.129618 -0.025975 0.065584
5.43753 9.62382 2.44379 0.010304 -0.012748 0.015253
5.60880 0.78033 10.33861 0.062216 -0.054745 0.249573
7.96584 1.89758 6.00423 -0.026278 0.023453 0.041581
7.65149 1.95404 13.02839 0.015964 -0.041826 0.030935
6.33914 2.30596 2.53196 -0.011986 0.024894 0.009152
6.42018 3.16217 9.60558 0.079199 -0.055822 0.195742
8.56655 4.33340 6.63840 -0.011109 -0.087077 -0.030913
9.00450 4.16103 13.72263 0.071039 0.013687 0.019475
9.50238 3.20729 4.35038 0.050176 -0.032633 0.003912
9.22310 3.17975 11.40751 1.085202 -0.332879 -1.743967
6.98005 3.94776 4.55312 -0.042458 0.012128 0.016278
6.88009 4.24000 12.05108 0.030768 -0.011678 -0.026334
7.39455 0.94838 8.42524 -0.094196 0.024984 0.083960
6.50885 0.96153 15.24214 0.002149 -0.148140 -0.021196
4.95317 1.81032 7.91203 0.076172 0.016142 0.092544
3.83162 1.47835 15.50354 -0.032470 -0.098229 -0.002864
5.40081 4.76328 2.47208 -0.007855 -0.002700 -0.006426
5.72889 5.64051 10.25825 -0.195803 0.058201 -0.335354
8.05086 6.77733 5.88571 -0.033187 0.039848 0.007705
8.18058 6.99152 13.70515 0.166123 0.046726 -0.035964
6.37924 7.16884 2.51406 0.010807 0.018104 0.015957
6.31915 8.09314 9.62248 -0.018911 0.125485 -0.047437
8.66875 9.20291 6.59193 0.011388 -0.023019 0.022533
8.64187 9.52586 13.90774 0.010945 0.067031 0.012081
9.59971 8.13111 4.27945 0.061694 -0.028062 0.021601
9.12757 8.07245 11.38136 -0.719614 0.416623 1.656900
7.08244 8.86113 4.48485 -0.051288 0.037570 0.002241
6.75561 8.82576 12.16085 0.009281 0.005382 -0.017341
7.56425 6.05952 8.42406 -0.022318 -0.006393 -0.002478
6.52395 5.65730 15.18023 -0.506172 -0.238998 0.061170
5.06937 6.63853 7.82524 0.009391 0.021256 -0.044057
4.10381 5.74118 15.91941 -1.124120 0.264349 -0.407987
5.55096 3.34721 16.18707 -0.253604 0.405679 -0.293239
5.26083 2.57398 13.60799 -0.062409 -0.065401 -0.060103
8.06447 7.57333 16.35883 0.074009 0.083847 0.063154
1.17979 3.57474 15.79260 -0.001206 0.031534 -0.029145
1.66925 6.26336 14.73506 0.492096 -0.143724 0.524679
6.15831 5.17711 17.85141 -0.817993 0.441675 -0.706503
3.69802 6.64401 18.60508 -3.546925 2.071567 -0.629758
1.00570 1.09031 2.51267 0.002998 -0.016512 -0.013740
1.94674 2.90037 1.69924 0.007344 -0.015984 -0.005256
0.93543 5.96285 2.56643 0.009901 0.010775 -0.011733
2.04724 7.67811 1.65985 0.000024 -0.016428 0.002606
5.77267 0.81621 2.53088 0.002959 -0.015239 -0.028404
6.71537 2.57148 1.67677 0.000067 -0.012598 0.001968
5.77530 5.68547 2.53725 0.013348 0.017965 -0.011486
6.76885 7.42156 1.66092 0.003856 -0.019679 0.003888
5.99307 2.18977 13.07814 0.052221 -0.013816 -0.086552
0.79931 0.11830 14.51444 -0.005930 0.017373 0.012830
7.47052 8.33644 16.26609 0.009607 0.004925 0.017069
1.46110 2.63907 15.83907 0.025236 -0.039899 0.010699
1.23473 5.94827 15.55409 0.037493 0.063227 -0.104466
7.12204 5.19714 18.06968 -0.901671 0.049239 -0.655296
4.48799 6.18600 18.75938 2.341011 -1.335121 -0.428098
3.41541 6.75402 17.65056 1.170748 -0.614234 1.381590
-----------------------------------------------------------------------------------
total drift: 0.089458 0.103378 0.019710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5562393532 eV
energy without entropy= -846.5678351988 energy(sigma->0) = -846.56010464
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
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 0.619 0.945 0.469 2.033
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
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 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.474 2.043
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.623 0.958 0.476 2.057
30 0.629 0.980 0.496 2.104
31 0.612 0.928 0.457 1.996
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 4.233
39 1.235 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.982 0.006 4.223
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.240
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 2.998 0.007 4.246
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 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.208
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 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.238 2.985 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.236 2.967 0.006 4.208
95 1.235 2.978 0.005 4.218
96 1.245 2.985 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.247 2.947 0.011 4.204
100 1.231 2.945 0.008 4.183
101 1.237 2.970 0.014 4.222
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.149 0.006 0.000 0.156
115 0.145 0.005 0.000 0.150
116 0.168 0.007 0.001 0.176
117 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 108.10 239.26 16.08 363.44
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1000.110
User time (sec): 809.348
System time (sec): 190.762
Elapsed time (sec): 1001.393
Maximum memory used (kb): 944852.
Average memory used (kb): N/A
Minor page faults: 306735
Major page faults: 0
Voluntary context switches: 22572