./iterations/neb0_image02_iter8_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 21:52:35
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 1.62 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 1.59 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- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.328 0.590 0.618- 39 1.62 51 1.65 99 1.65 94 1.69
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
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- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.352 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.65 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 0.216 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.566 0.513 0.695- 92 1.62 95 1.66 94 1.67 100 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 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.594- 10 1.62 7 1.63
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.68
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.59 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 0.688 0.564- 14 1.62 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 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- 12 1.63 14 1.63
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.919 0.535 0.679- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.58 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 0.662- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.840 0.717 0.585- 28 1.65 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.649- 31 1.62 24 1.62
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.591 0.679- 31 1.67 10 1.69
95 0.570 0.343 0.691- 30 1.61 31 1.66
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.827 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.170 0.643 0.629- 114 0.98 10 1.65
100 0.631 0.532 0.762- 115 1.01 31 1.70
101 0.371 0.687 0.792- 117 0.93 116 1.13
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 0.855 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 0.534 0.772- 100 1.01
116 0.469 0.631 0.804- 101 1.13
117 0.345 0.696 0.754- 101 0.93
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
0.302964960 0.087974660 0.608729680
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345034140 0.345324480 0.536241750
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.328351920 0.590004890 0.617507740
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345908890 0.838983670 0.539110860
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814333110 0.120980760 0.616715440
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838864330 0.352489140 0.535880760
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817284420 0.655552280 0.650266470
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841652260 0.855010370 0.544521420
0.965104950 0.385923100 0.651105980
0.543480880 0.216121940 0.648443480
0.565504840 0.512737530 0.694748590
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298816450 0.186192230 0.552040210
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359072380 0.435903170 0.594447840
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198809080 0.407129220 0.513146840
0.267386660 0.070075480 0.356091680
0.152174790 0.068752440 0.637807840
0.014060210 0.144516440 0.335923740
0.897421980 0.229025280 0.658537450
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378859680 0.687857720 0.564083150
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377151340 0.944895620 0.591192680
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.186977580 0.862858630 0.519420890
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.918535590 0.535120760 0.679468850
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785278780 0.200487330 0.556157370
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924266960 0.426914000 0.585797420
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706133450 0.435042480 0.514381520
0.758857240 0.097326340 0.359627710
0.667800370 0.098974240 0.650624230
0.508313220 0.185781620 0.337721450
0.393707170 0.152176110 0.661780290
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839681390 0.717251860 0.585119890
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886875690 0.977609370 0.593675450
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693386660 0.905680910 0.519067510
0.776272950 0.621851440 0.359577360
0.668972470 0.580431580 0.648672280
0.520238550 0.681272050 0.334016810
0.418026330 0.591298180 0.679288250
0.570221000 0.343119850 0.690931720
0.539800130 0.263782760 0.580904770
0.827489500 0.777018240 0.698236810
0.120838540 0.366938590 0.674142310
0.169947850 0.642953170 0.628930850
0.630739670 0.531997890 0.761605820
0.371132350 0.686566410 0.791947180
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
0.614964940 0.224550690 0.558168110
0.082066510 0.012004550 0.619568850
0.766555610 0.855365920 0.694251740
0.149988490 0.270927820 0.676151650
0.127184570 0.610217850 0.664087630
0.730768110 0.533893820 0.772172590
0.468781560 0.630868030 0.803585810
0.344919520 0.696110220 0.753775440
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
0.30296496 0.08797466 0.60872968
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34503414 0.34532448 0.53624175
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32835192 0.59000489 0.61750774
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34590889 0.83898367 0.53911086
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81433311 0.12098076 0.61671544
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83886433 0.35248914 0.53588076
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81728442 0.65555228 0.65026647
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84165226 0.85501037 0.54452142
0.96510495 0.38592310 0.65110598
0.54348088 0.21612194 0.64844348
0.56550484 0.51273753 0.69474859
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29881645 0.18619223 0.55204021
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35907238 0.43590317 0.59444784
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19880908 0.40712922 0.51314684
0.26738666 0.07007548 0.35609168
0.15217479 0.06875244 0.63780784
0.01406021 0.14451644 0.33592374
0.89742198 0.22902528 0.65853745
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37885968 0.68785772 0.56408315
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37715134 0.94489562 0.59119268
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18697758 0.86285863 0.51942089
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91853559 0.53512076 0.67946885
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78527878 0.20048733 0.55615737
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92426696 0.42691400 0.58579742
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70613345 0.43504248 0.51438152
0.75885724 0.09732634 0.35962771
0.66780037 0.09897424 0.65062423
0.50831322 0.18578162 0.33772145
0.39370717 0.15217611 0.66178029
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83968139 0.71725186 0.58511989
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88687569 0.97760937 0.59367545
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69338666 0.90568091 0.51906751
0.77627295 0.62185144 0.35957736
0.66897247 0.58043158 0.64867228
0.52023855 0.68127205 0.33401681
0.41802633 0.59129818 0.67928825
0.57022100 0.34311985 0.69093172
0.53980013 0.26378276 0.58090477
0.82748950 0.77701824 0.69823681
0.12083854 0.36693859 0.67414231
0.16994785 0.64295317 0.62893085
0.63073967 0.53199789 0.76160582
0.37113235 0.68656641 0.79194718
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
0.61496494 0.22455069 0.55816811
0.08206651 0.01200455 0.61956885
0.76655561 0.85536592 0.69425174
0.14998849 0.27092782 0.67615165
0.12718457 0.61021785 0.66408763
0.73076811 0.53389382 0.77217259
0.46878156 0.63086803 0.80358581
0.34491952 0.69611022 0.75377544
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95218752 0.85725324 14.26112415
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36212307 3.36495224 12.56290012
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.19956618 5.74919645 14.46677373
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37064692 8.17532536 12.63011671
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93512241 1.17887524 14.44821198
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17416247 3.43476698 12.55444296
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96388092 6.38791119 15.23423477
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20132895 8.33149465 12.75687358
9.40429147 3.76055818 15.25390255
5.29585161 2.10596134 15.19152635
5.51046012 4.99627857 16.27634765
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91176311 1.81431667 12.93302139
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49891617 4.24757998 13.92653377
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93725929 3.96719740 12.02183996
2.60550118 0.68283790 8.34240193
1.48283985 0.66994578 14.94235798
0.13700719 1.40821444 7.86991389
8.74476695 2.23169562 15.42800465
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69172996 6.70270574 13.21515953
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67508335 9.20736529 13.85027293
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82196937 8.40797061 12.16882640
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.95050472 5.21438792 15.91837879
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65200772 1.95361270 13.02947689
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00635302 4.15998663 13.72387450
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88079030 4.23919314 12.05076565
7.39454778 0.94837900 8.42524291
6.50726050 0.96443667 15.24261626
4.95316668 1.81031556 7.91203006
3.83640865 1.48285271 15.50397686
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18212416 6.98913164 13.70800154
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64200052 9.52613854 13.90843847
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75658150 8.82524460 12.16054752
7.56425203 6.05951942 8.42406333
6.51868182 5.65591105 15.19688660
5.06937091 6.63853286 7.82523894
4.07338233 5.76179868 15.91414775
5.55641589 3.34346962 16.18692724
5.25998520 2.57038362 13.60925106
8.06332248 7.57151438 16.35806855
1.17748940 3.57556704 15.79359031
1.65602623 6.26514143 14.73439070
6.14612918 5.18395768 17.84265744
3.61643238 6.69012280 18.55348511
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
5.99241516 2.18809378 13.07658387
0.79968233 0.11697618 14.51506076
7.46956316 8.33495924 16.26470760
1.46153584 2.64000737 15.84066449
1.23932715 5.94615800 15.55803249
7.12083831 5.20243223 18.09021234
4.56795753 6.14737996 18.82615121
3.36100618 6.78312074 17.65920980
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1349
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) : 0.4226428E+04 (-0.2385749E+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 = 45872.94954515
-Hartree energ DENC = -75987.66087921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33747692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02663033
eigenvalues EBANDS = -1931.23164237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.42778655 eV
energy without entropy = 4226.45441689 energy(sigma->0) = 4226.43666333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655851E+04 (-0.4555426E+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 = 45872.94954515
-Hartree energ DENC = -75987.66087921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33747692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01360447
eigenvalues EBANDS = -6587.12249820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.42283447 eV
energy without entropy = -429.43643894 energy(sigma->0) = -429.42736929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129322E+03 (-0.5107071E+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 = 45872.94954515
-Hartree energ DENC = -75987.66087921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33747692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160370
eigenvalues EBANDS = -7100.05274349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.35508052 eV
energy without entropy = -942.36668423 energy(sigma->0) = -942.35894842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1227616E+02 (-0.1223092E+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 = 45872.94954515
-Hartree energ DENC = -75987.66087921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33747692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160225
eigenvalues EBANDS = -7112.32890620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.63124468 eV
energy without entropy = -954.64284693 energy(sigma->0) = -954.63511210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3990774E+00 (-0.3985525E+00)
number of electron 559.9999735 magnetization
augmentation part 51.8798661 magnetization
Broyden mixing:
rms(total) = 0.81177E+01 rms(broyden)= 0.81121E+01
rms(prec ) = 0.84300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -75987.66087921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33747692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160199
eigenvalues EBANDS = -7112.72798329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03032204 eV
energy without entropy = -955.04192403 energy(sigma->0) = -955.03418937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081391E+03 (-0.4717361E+02)
number of electron 559.9999785 magnetization
augmentation part 42.2192178 magnetization
Broyden mixing:
rms(total) = 0.37593E+01 rms(broyden)= 0.37570E+01
rms(prec ) = 0.37919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77293.04947032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.27086052
PAW double counting = 45861.62895545 -45464.98874456
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5759.43112974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89121670 eV
energy without entropy = -846.90281252 energy(sigma->0) = -846.89508197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4497797E+00 (-0.1440195E+01)
number of electron 559.9999787 magnetization
augmentation part 41.5487582 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.2777 1.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77498.69137675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.25622644
PAW double counting = 65410.37761059 -65013.38092549
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5564.68128379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44143701 eV
energy without entropy = -846.45303286 energy(sigma->0) = -846.44530230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3280699E+00 (-0.9687946E-01)
number of electron 559.9999786 magnetization
augmentation part 41.7612492 magnetization
Broyden mixing:
rms(total) = 0.59402E+00 rms(broyden)= 0.59400E+00
rms(prec ) = 0.61125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
1.0854 1.0854 2.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77595.26079316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.20516354
PAW double counting = 75418.49082645 -75021.55351842
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5471.67335753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11336712 eV
energy without entropy = -846.12496297 energy(sigma->0) = -846.11723240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3950881E-01 (-0.4164838E-01)
number of electron 559.9999786 magnetization
augmentation part 41.6852703 magnetization
Broyden mixing:
rms(total) = 0.86021E-01 rms(broyden)= 0.85977E-01
rms(prec ) = 0.96422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
2.5251 1.3484 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77718.97826412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08610846
PAW double counting = 83226.97321880 -82830.61175431
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5353.22147912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07385831 eV
energy without entropy = -846.08545416 energy(sigma->0) = -846.07772360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6649740E-02 (-0.6480876E-02)
number of electron 559.9999786 magnetization
augmentation part 41.6463857 magnetization
Broyden mixing:
rms(total) = 0.60195E-01 rms(broyden)= 0.60168E-01
rms(prec ) = 0.68392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
2.5583 1.6166 1.0148 1.0148 0.7047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77741.21175777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.61998058
PAW double counting = 82845.69945614 -82449.30487238
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5331.56162661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08050805 eV
energy without entropy = -846.09210390 energy(sigma->0) = -846.08437334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1991003E-04 (-0.6431429E-03)
number of electron 559.9999786 magnetization
augmentation part 41.6579621 magnetization
Broyden mixing:
rms(total) = 0.32687E-01 rms(broyden)= 0.32684E-01
rms(prec ) = 0.41636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
2.5125 2.3107 1.0194 1.0194 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77752.83891848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74187006
PAW double counting = 82610.58587420 -82214.10868034
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5320.13894557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08048814 eV
energy without entropy = -846.09208399 energy(sigma->0) = -846.08435343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1311340E-02 (-0.6687564E-03)
number of electron 559.9999786 magnetization
augmentation part 41.6586309 magnetization
Broyden mixing:
rms(total) = 0.11321E-01 rms(broyden)= 0.11310E-01
rms(prec ) = 0.20455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
2.9675 2.5177 1.1497 1.1497 0.9096 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77770.45574366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88983893
PAW double counting = 82266.80289548 -81870.25498832
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5302.74211390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08179948 eV
energy without entropy = -846.09339533 energy(sigma->0) = -846.08566477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.3223615E-02 (-0.4306363E-03)
number of electron 559.9999786 magnetization
augmentation part 41.6629008 magnetization
Broyden mixing:
rms(total) = 0.12907E-01 rms(broyden)= 0.12901E-01
rms(prec ) = 0.17108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
3.1105 2.5398 1.1283 1.1283 1.1625 1.1625 0.8726 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77783.06585751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96364526
PAW double counting = 82181.08251047 -81784.49264126
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.25099205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08502310 eV
energy without entropy = -846.09661895 energy(sigma->0) = -846.08888838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3793252E-02 (-0.2385086E-03)
number of electron 559.9999786 magnetization
augmentation part 41.6615563 magnetization
Broyden mixing:
rms(total) = 0.88747E-02 rms(broyden)= 0.88672E-02
rms(prec ) = 0.11833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6136
3.4725 2.3876 2.3876 1.1534 1.1534 0.8908 1.0288 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77790.48960935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99146007
PAW double counting = 82230.84188381 -81834.25497332
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.85588955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08881635 eV
energy without entropy = -846.10041220 energy(sigma->0) = -846.09268163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4956407E-02 (-0.1242092E-03)
number of electron 559.9999786 magnetization
augmentation part 41.6599220 magnetization
Broyden mixing:
rms(total) = 0.38158E-02 rms(broyden)= 0.38097E-02
rms(prec ) = 0.53696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7293
4.9523 2.7717 2.4843 1.0831 1.0831 1.0927 1.0927 0.8638 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77799.64030444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02462730
PAW double counting = 82328.51307279 -81931.93294676
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5273.73653363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09377276 eV
energy without entropy = -846.10536861 energy(sigma->0) = -846.09763804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1931413E-02 (-0.3987725E-04)
number of electron 559.9999786 magnetization
augmentation part 41.6588879 magnetization
Broyden mixing:
rms(total) = 0.36332E-02 rms(broyden)= 0.36319E-02
rms(prec ) = 0.42562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
5.3180 2.8109 2.4636 1.0157 1.0157 1.0057 1.0057 1.1889 1.1398 0.8124
0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77803.49222731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02976921
PAW double counting = 82335.36981444 -81938.79288691
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.88848558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09570417 eV
energy without entropy = -846.10730002 energy(sigma->0) = -846.09956945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8608208E-03 (-0.1776516E-04)
number of electron 559.9999786 magnetization
augmentation part 41.6590214 magnetization
Broyden mixing:
rms(total) = 0.24601E-02 rms(broyden)= 0.24587E-02
rms(prec ) = 0.29427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7082
5.6204 2.7748 2.4648 1.3250 1.3250 1.1545 1.0450 1.0450 0.8881 0.8881
0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77804.29403909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02501175
PAW double counting = 82321.40444616 -81924.82807141
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.08222439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09656499 eV
energy without entropy = -846.10816084 energy(sigma->0) = -846.10043027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7005396E-03 (-0.2807823E-05)
number of electron 559.9999786 magnetization
augmentation part 41.6593216 magnetization
Broyden mixing:
rms(total) = 0.11990E-02 rms(broyden)= 0.11987E-02
rms(prec ) = 0.16093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
6.9096 3.2229 2.5145 2.4314 0.9536 0.9536 1.1581 1.1581 0.8388 1.0410
1.0410 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77805.00067371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02228000
PAW double counting = 82311.63582996 -81915.05970749
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.37330627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09726553 eV
energy without entropy = -846.10886138 energy(sigma->0) = -846.10113081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.5639557E-03 (-0.3718795E-05)
number of electron 559.9999786 magnetization
augmentation part 41.6595734 magnetization
Broyden mixing:
rms(total) = 0.70697E-03 rms(broyden)= 0.70638E-03
rms(prec ) = 0.86331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.0786 3.3462 2.6065 2.4497 1.3001 1.3001 0.9766 0.9766 1.0217 1.0217
0.8701 0.8701 1.0809 1.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77805.70739206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01873902
PAW double counting = 82305.80910264 -81909.23400338
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5267.66258769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09782949 eV
energy without entropy = -846.10942534 energy(sigma->0) = -846.10169477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1091649E-03 (-0.3356869E-05)
number of electron 559.9999786 magnetization
augmentation part 41.6593814 magnetization
Broyden mixing:
rms(total) = 0.64717E-03 rms(broyden)= 0.64594E-03
rms(prec ) = 0.72257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
7.3168 3.4848 2.7587 2.4699 1.2425 1.2425 0.9761 0.9761 1.1303 1.1303
0.9478 0.9478 0.9160 0.8003 0.8003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77805.84896600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02163665
PAW double counting = 82306.75720775 -81910.18163276
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5267.52449628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09793865 eV
energy without entropy = -846.10953450 energy(sigma->0) = -846.10180393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3142661E-04 (-0.3875100E-06)
number of electron 559.9999786 magnetization
augmentation part 41.6595122 magnetization
Broyden mixing:
rms(total) = 0.56659E-03 rms(broyden)= 0.56654E-03
rms(prec ) = 0.61498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7871
7.2924 3.5944 2.7805 2.4411 1.3545 1.3183 1.3183 1.0369 1.0369 0.9368
0.9368 0.8454 0.9811 0.9811 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77805.88659930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02115901
PAW double counting = 82305.86016085 -81909.28379885
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5267.48720378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09797008 eV
energy without entropy = -846.10956593 energy(sigma->0) = -846.10183536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1862362E-04 (-0.1615784E-06)
number of electron 559.9999786 magnetization
augmentation part 41.6595118 magnetization
Broyden mixing:
rms(total) = 0.31112E-03 rms(broyden)= 0.31104E-03
rms(prec ) = 0.34892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9004
7.8793 4.6520 2.9100 2.5036 2.1519 1.0020 1.0020 0.9758 0.9758 1.2543
1.2543 1.0718 0.9993 0.9993 0.9612 0.8575 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77805.91691901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02188053
PAW double counting = 82307.35394284 -81910.77726260
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5267.45794245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09798870 eV
energy without entropy = -846.10958455 energy(sigma->0) = -846.10185398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1307959E-04 (-0.1719791E-06)
number of electron 559.9999786 magnetization
augmentation part 41.6594958 magnetization
Broyden mixing:
rms(total) = 0.11901E-03 rms(broyden)= 0.11882E-03
rms(prec ) = 0.14103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8912
7.9747 4.7532 2.8939 2.4892 2.3338 1.3183 1.3183 1.0007 1.0007 1.0010
1.0010 1.1840 1.0555 1.0555 1.0220 0.8983 0.8983 0.8425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77805.98888271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02250331
PAW double counting = 82307.83941414 -81911.26236827
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5267.38698023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09800178 eV
energy without entropy = -846.10959763 energy(sigma->0) = -846.10186706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2617322E-05 (-0.7048373E-07)
number of electron 559.9999786 magnetization
augmentation part 41.6594958 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.94954515
-Hartree energ DENC = -77806.01235418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02267955
PAW double counting = 82308.28677079 -81911.70979385
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5267.36361869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09800440 eV
energy without entropy = -846.10960025 energy(sigma->0) = -846.10186968
--------------------------------------------------------------------------------------------------------
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 -90.3009 2 -90.2994 3 -90.2471 4 -89.9572 5 -90.0564
6 -90.2227 7 -90.4256 8 -90.1802 9 -90.2419 10 -90.4013
11 -89.9288 12 -90.4242 13 -90.2099 14 -90.3524 15 -90.4541
16 -90.2797 17 -91.1567 18 -89.9730 19 -90.3923 20 -90.1939
21 -90.4555 22 -90.2416 23 -90.1724 24 -90.6035 25 -89.9512
26 -90.5790 27 -90.1877 28 -91.2025 29 -90.7545 30 -90.5805
31 -90.7404 32 -75.4440 33 -76.2997 34 -76.1521 35 -76.0203
36 -76.4592 37 -76.1163 38 -76.1446 39 -76.0025 40 -76.0643
41 -76.2374 42 -76.0722 43 -75.7325 44 -76.1933 45 -76.2985
46 -76.1924 47 -76.6993 48 -75.4740 49 -75.9693 50 -76.1039
51 -76.2311 52 -76.4259 53 -76.2121 54 -76.1602 55 -76.2496
56 -76.0517 57 -76.3432 58 -76.0515 59 -76.3754 60 -76.1190
61 -76.0718 62 -76.4527 63 -75.4757 64 -76.5097 65 -76.1338
66 -76.9161 67 -76.5134 68 -76.4270 69 -76.1175 70 -76.5758
71 -76.0742 72 -76.3574 73 -76.0592 74 -76.5448 75 -76.2708
76 -76.7381 77 -76.2891 78 -76.3720 79 -75.5032 80 -76.1108
81 -76.0896 82 -76.5186 83 -76.4966 84 -76.2427 85 -76.1600
86 -76.9273 87 -76.0498 88 -76.5244 89 -76.0412 90 -76.4885
91 -76.1783 92 -76.2860 93 -76.1890 94 -76.3357 95 -76.5276
96 -76.5581 97 -76.2535 98 -76.3852 99 -76.1518 100 -76.0447
101 -74.5557 102 -38.9319 103 -40.6692 104 -38.9685 105 -40.6210
106 -38.9485 107 -40.7192 108 -38.9788 109 -40.6999 110 -40.4844
111 -40.3115 112 -40.5219 113 -40.2691 114 -40.1880 115 -40.0732
116 -37.6733 117 -39.3292
E-fermi : -1.0634 XC(G=0): -6.1552 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8713 2.00000
3 -21.8525 2.00000
4 -21.7050 2.00000
5 -21.6273 2.00000
6 -21.5854 2.00000
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256 -3.1263 2.00000
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258 -3.0940 2.00000
259 -3.0813 2.00000
260 -3.0569 2.00000
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262 -3.0145 2.00000
263 -3.0125 2.00000
264 -2.9966 2.00000
265 -2.9736 2.00000
266 -2.9589 2.00000
267 -2.8976 2.00000
268 -2.8700 2.00000
269 -2.8439 2.00000
270 -2.8104 2.00000
271 -2.7574 2.00000
272 -2.7303 2.00000
273 -2.6954 2.00000
274 -2.6599 2.00000
275 -2.5665 2.00000
276 -2.5066 2.00000
277 -2.4764 2.00000
278 -2.4295 2.00000
279 -2.3098 2.00000
280 -1.2318 2.00008
281 2.5410 -0.00000
282 3.1288 -0.00000
283 3.5719 -0.00000
284 3.8694 -0.00000
285 4.3745 0.00000
286 4.4526 0.00000
287 4.4838 0.00000
288 4.5706 0.00000
289 4.6013 0.00000
290 4.7850 0.00000
291 4.8442 0.00000
292 4.8804 0.00000
293 5.1598 0.00000
294 5.1938 0.00000
295 5.2333 0.00000
296 5.2819 0.00000
297 5.3216 0.00000
298 5.3701 0.00000
299 5.4004 0.00000
300 5.4630 0.00000
301 5.5689 0.00000
302 5.6130 0.00000
303 5.6626 0.00000
304 5.7441 0.00000
305 5.8293 0.00000
306 5.8720 0.00000
307 5.9618 0.00000
308 5.9864 0.00000
309 6.0126 0.00000
310 6.0880 0.00000
311 6.1910 0.00000
312 6.2175 0.00000
313 6.2388 0.00000
314 6.2728 0.00000
315 6.3115 0.00000
316 6.3323 0.00000
317 6.3637 0.00000
318 6.4003 0.00000
319 6.4043 0.00000
320 6.4430 0.00000
321 6.5175 0.00000
322 6.5402 0.00000
323 6.5680 0.00000
324 6.5939 0.00000
325 6.6385 0.00000
326 6.6480 0.00000
327 6.6719 0.00000
328 6.7211 0.00000
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330 6.7780 0.00000
331 6.7996 0.00000
332 6.8293 0.00000
333 6.8585 0.00000
334 6.8741 0.00000
335 6.8789 0.00000
336 6.9261 0.00000
337 6.9739 0.00000
338 6.9842 0.00000
339 7.0330 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9373 2.00000
3 -21.7985 2.00000
4 -21.6920 2.00000
5 -21.6391 2.00000
6 -21.5818 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
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.076 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.010 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.015 -0.010 0.058 6.440 0.023 -0.015 -2.147 -0.010
0.076 -0.042 -0.119 0.023 5.976 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.007 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 57524.70383 57504.13823-69156.08116 -70.61500 384.94141 -135.23856
Hartree 67476.09978 67203.46398-56873.47735 5.29817 435.01643 -100.18853
E(xc) -2610.12832 -2608.64744 -2610.10336 0.57042 -0.20764 -0.20722
Local ************************118130.77558 72.26211 -842.26431 210.05273
n-local -798.28717 -794.21671 -782.44679 -11.35658 -4.97156 -0.06413
augment 335.41575 332.12525 329.70498 1.00761 1.89229 1.52673
Kinetic 10525.98969 10475.42888 10436.07189 14.37960 29.45844 18.51317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.3244267 -26.0055683 -41.9590146 11.5463186 3.8650641 -5.6058156
in kB -18.2397065 -18.7302930 -30.2206293 8.3161394 2.7837801 -4.0375418
external PRESSURE = -22.3968763 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
-----------------------------------------------------------------------------------------------
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0.837E+02 -.937E+02 -.710E+03 -.994E+02 0.105E+03 0.748E+03 0.189E+02 -.132E+02 -.327E+02 -.643E-03 0.471E-03 0.594E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.493E-05 -.392E-04 -.242E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.272E-04 -.527E-04 -.168E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.907E-05 -.126E-04 -.237E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.110E-04 0.369E-04 -.882E-04
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.681E-05 -.319E-04 0.118E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.136E-04 -.621E-04 0.290E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.293E-04 -.206E-04 0.288E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.137E-04 0.400E-04 -.200E-04
-.337E+02 0.383E+02 -.269E+02 0.395E+02 -.413E+02 0.225E+02 -.575E+01 0.296E+01 0.442E+01 -.378E-04 -.208E-04 0.728E-04
0.459E+02 0.541E+02 -.963E+02 -.517E+02 -.587E+02 0.929E+02 0.581E+01 0.461E+01 0.336E+01 0.508E-05 -.554E-04 0.850E-04
0.477E+02 -.759E+02 -.145E+03 -.527E+02 0.825E+02 0.145E+03 0.499E+01 -.661E+01 0.535E+00 -.747E-05 -.539E-04 0.108E-03
-.260E+02 0.751E+02 -.163E+03 0.286E+02 -.828E+02 0.163E+03 -.255E+01 0.775E+01 -.513E+00 0.275E-04 -.552E-04 0.193E-03
0.278E+02 -.262E+01 -.203E+03 -.315E+02 0.108E+00 0.210E+03 0.368E+01 0.255E+01 -.687E+01 -.695E-05 0.395E-04 0.252E-03
-.845E+02 -.116E+01 -.161E+03 0.899E+02 0.134E+01 0.163E+03 -.703E+01 -.157E+00 -.207E+01 -.237E-04 0.481E-04 0.594E-04
-.397E+02 0.165E+02 -.133E+03 0.400E+02 -.166E+02 0.132E+03 -.396E+01 0.222E+01 -.153E+01 -.924E-04 0.477E-04 0.511E-04
0.414E+02 -.323E+02 -.566E+02 -.439E+02 0.331E+02 0.455E+02 0.298E+01 -.117E+01 0.894E+01 -.542E-04 0.591E-04 0.163E-03
-----------------------------------------------------------------------------------------------
-.130E+03 -.315E+02 0.950E+02 0.119E-11 -.391E-12 0.110E-11 0.130E+03 0.316E+02 -.950E+02 -.993E-03 0.329E-03 0.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.008084 0.072763 0.076770
3.64319 1.18663 7.19093 -0.078889 -0.051859 -0.073165
2.95219 0.85725 14.26112 -0.079612 0.011314 0.064548
0.98016 3.85214 3.50165 -0.003597 -0.025836 -0.026359
0.91191 3.70066 10.83196 -0.146059 0.504746 -0.659406
3.42637 3.59238 5.35134 -0.006776 0.013220 -0.079444
3.36212 3.36495 12.56290 0.017292 -0.164254 -0.228867
1.25716 6.12920 8.94385 -0.110275 -0.236169 0.234856
3.70061 6.06168 7.17946 -0.040440 -0.001265 0.043411
3.19957 5.74920 14.46677 0.187942 0.014306 0.207512
1.10768 8.70983 3.42919 -0.003711 -0.004934 -0.037509
0.86185 8.51466 10.85531 0.288832 -0.149237 -0.099933
3.50580 8.47334 5.34819 -0.025448 -0.026377 -0.083140
3.37065 8.17533 12.63012 -0.000705 0.101342 -0.071049
6.08976 1.66641 9.05526 0.031158 -0.047906 -0.223825
8.47391 0.94253 7.21552 0.077129 -0.034368 -0.106579
7.93512 1.17888 14.44821 0.009637 0.048655 0.075462
5.81565 3.57445 3.47499 0.050056 -0.010263 -0.010021
5.84833 4.11701 10.79491 -0.274550 0.848503 -0.199099
8.25403 3.36542 5.37144 0.011818 0.060746 -0.085987
8.17416 3.43477 12.55444 0.019930 -0.019964 -0.015524
6.16166 6.59339 9.01815 -0.055190 -0.081859 0.106076
8.53625 5.87040 7.14229 0.061844 0.021445 0.023523
7.96388 6.38791 15.23423 0.129667 -0.051028 0.116644
5.88685 8.45173 3.45303 0.040817 0.003624 0.002328
5.75108 8.99104 10.84739 0.355752 -0.647025 0.555579
8.35242 8.26439 5.29994 0.009376 0.012371 -0.108600
8.20133 8.33149 12.75687 0.051484 0.019149 -0.000049
9.40429 3.76056 15.25390 -0.109285 0.020488 0.034480
5.29585 2.10596 15.19153 0.067452 -0.159373 -0.037835
5.51046 4.99628 16.27635 0.658017 -0.090734 1.300044
0.69799 0.14651 2.41642 -0.012870 -0.016646 0.020079
0.79461 0.27824 10.26788 -0.115197 0.004986 -0.064923
2.93808 2.34424 6.28344 0.006222 0.008428 0.033343
2.91176 1.81432 12.93302 0.012969 0.010352 -0.039177
1.50512 2.61629 2.51596 0.002788 0.038090 0.010315
1.52236 2.69321 9.71735 -0.024262 -0.167624 -0.072416
4.07524 4.76882 6.27120 0.020664 -0.070536 -0.009225
3.49892 4.24758 13.92653 0.020332 0.269853 0.313640
4.53334 3.00847 4.30796 0.033654 -0.020811 0.008751
4.37021 3.65170 11.25589 -0.534449 -0.686525 1.228333
2.17067 4.24195 4.54961 -0.039597 0.020768 0.017353
1.93726 3.96720 12.02184 0.070572 0.009301 0.058332
2.60550 0.68284 8.34240 0.028103 -0.005399 -0.018016
1.48284 0.66995 14.94236 0.011673 0.010611 -0.016742
0.13701 1.40821 7.86991 -0.038728 0.026687 -0.028869
8.74477 2.23170 15.42800 -0.010736 0.014008 -0.027305
0.49536 5.06854 2.56549 -0.006407 -0.016485 0.022056
0.69133 5.13438 10.09884 -0.289054 0.181066 -0.490331
3.00486 7.23003 6.27931 -0.013549 0.050685 -0.008928
3.69173 6.70271 13.21516 0.040886 -0.240436 0.401928
1.61609 7.42942 2.49391 0.004945 0.003085 0.021145
1.40408 7.58213 9.65039 -0.030283 0.133055 0.044568
4.11017 9.66701 6.28089 0.019925 -0.026036 0.022352
3.67508 9.20737 13.85027 0.022969 -0.046542 -0.023080
4.64460 7.88531 4.34328 0.013831 0.003300 0.030595
4.28641 8.47814 11.32577 0.150944 0.001000 -0.058791
2.27596 9.10900 4.49739 -0.014292 0.024189 0.032863
1.82197 8.40797 12.16883 0.078188 -0.024223 0.056498
2.70045 5.62431 8.39224 0.066908 0.020845 -0.071438
0.28041 6.25708 7.65577 -0.014715 0.064815 -0.081356
8.95050 5.21439 15.91838 0.057103 -0.037086 0.048991
5.43753 9.62382 2.44379 0.010215 -0.012238 0.012384
5.60880 0.78033 10.33861 0.068928 -0.053653 0.250522
7.96584 1.89758 6.00423 -0.027187 0.025296 0.038154
7.65201 1.95361 13.02948 0.010150 0.012203 -0.033291
6.33914 2.30596 2.53196 -0.012045 0.024601 0.006304
6.42018 3.16217 9.60558 0.082760 -0.053204 0.196241
8.56655 4.33340 6.63840 -0.012275 -0.088269 -0.034066
9.00635 4.15999 13.72387 0.030518 0.017973 -0.043980
9.50238 3.20729 4.35038 0.051072 -0.032008 0.000863
9.22310 3.17975 11.40751 1.068665 -0.330168 -1.731240
6.98005 3.94776 4.55312 -0.044875 0.012680 0.012175
6.88079 4.23919 12.05077 0.023605 0.007471 -0.002666
7.39455 0.94838 8.42524 -0.094041 0.024900 0.081852
6.50726 0.96444 15.24262 0.050595 -0.111029 -0.053959
4.95317 1.81032 7.91203 0.076561 0.016231 0.090498
3.83641 1.48285 15.50398 -0.207556 -0.154498 -0.068504
5.40081 4.76328 2.47208 -0.008231 -0.001115 -0.011104
5.72889 5.64051 10.25825 -0.189606 0.058094 -0.330089
8.05086 6.77733 5.88571 -0.034133 0.041116 0.004832
8.18212 6.98913 13.70800 0.095172 0.080346 -0.136505
6.37924 7.16884 2.51406 0.010747 0.016336 0.012321
6.31915 8.09314 9.62248 -0.014422 0.123491 -0.049684
8.66875 9.20291 6.59193 0.010320 -0.024755 0.018922
8.64200 9.52614 13.90844 0.011111 -0.017770 -0.028799
9.59971 8.13111 4.27945 0.062491 -0.027824 0.018717
9.12757 8.07245 11.38136 -0.746569 0.402077 1.682230
7.08244 8.86113 4.48485 -0.053507 0.037593 -0.001610
6.75658 8.82524 12.16055 0.008065 -0.004381 -0.002647
7.56425 6.05952 8.42406 -0.023011 -0.006818 -0.003275
6.51868 5.65591 15.19689 -0.083886 0.007478 -0.581231
5.06937 6.63853 7.82524 0.009902 0.020662 -0.045046
4.07338 5.76180 15.91415 0.182763 -0.474707 -0.235984
5.55642 3.34347 16.18693 -0.188113 0.607574 -0.164758
5.25999 2.57038 13.60925 -0.024082 0.000130 -0.175610
8.06332 7.57151 16.35807 0.024255 0.040084 0.005414
1.17749 3.57557 15.79359 0.100798 -0.008540 -0.003091
1.65603 6.26514 14.73439 0.664071 -0.179452 0.260523
6.14613 5.18396 17.84266 -0.086571 0.436163 -0.336128
3.61643 6.69012 18.55349 3.188445 -1.556358 4.630593
1.00570 1.09031 2.51267 0.002773 -0.016808 -0.013514
1.94674 2.90037 1.69924 0.006888 -0.016140 -0.004788
0.93543 5.96285 2.56643 0.009710 0.011000 -0.011289
2.04724 7.67811 1.65985 -0.000672 -0.015851 0.002938
5.77267 0.81621 2.53088 0.002671 -0.015531 -0.027911
6.71537 2.57148 1.67677 0.000247 -0.012887 0.003137
5.77530 5.68547 2.53725 0.013170 0.018059 -0.010298
6.76885 7.42156 1.66092 0.004253 -0.018866 0.005578
5.99242 2.18809 13.07658 0.027893 -0.003381 -0.044557
0.79968 0.11698 14.51506 -0.011602 0.001018 0.003236
7.46956 8.33496 16.26471 0.008911 0.011328 0.026728
1.46154 2.64001 15.84066 0.015643 -0.010854 0.011047
1.23933 5.94616 15.55803 -0.006299 0.039547 0.000804
7.12084 5.20243 18.09021 -1.561644 0.027361 -0.863270
4.56796 6.14738 18.82615 -3.694131 2.091403 -2.257710
3.36101 6.78312 17.65921 0.530804 -0.452111 -2.124801
-----------------------------------------------------------------------------------
total drift: 0.112861 0.091773 0.038608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0980043977 eV
energy without entropy= -846.1096002473 energy(sigma->0) = -846.10186968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.942 0.465 2.025
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.623 0.986 0.517 2.127
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 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 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.950 0.475 2.044
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 0.898 0.438 1.936
29 0.624 0.959 0.478 2.061
30 0.631 0.986 0.502 2.119
31 0.611 0.923 0.452 1.986
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 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 1.236 2.985 0.006 4.227
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 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 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 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 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 2.956 0.007 4.203
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 1.229 2.974 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
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 3.000 0.006 4.244
93 1.231 3.007 0.005 4.242
94 1.238 2.944 0.006 4.187
95 1.236 2.984 0.005 4.225
96 1.244 2.987 0.010 4.241
97 1.244 2.956 0.011 4.210
98 1.245 2.960 0.011 4.216
99 1.247 2.946 0.011 4.203
100 1.231 2.936 0.008 4.175
101 1.239 2.912 0.011 4.162
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 0.154
114 0.150 0.006 0.000 0.157
115 0.140 0.005 0.000 0.145
116 0.116 0.003 0.000 0.119
117 0.166 0.007 0.001 0.173
--------------------------------------------------
tot 108.07 239.20 16.08 363.34
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1059.886
User time (sec): 863.295
System time (sec): 196.591
Elapsed time (sec): 1060.042
Maximum memory used (kb): 942772.
Average memory used (kb): N/A
Minor page faults: 301193
Major page faults: 0
Voluntary context switches: 22385