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 2025.09.24 00:01:40
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 C 08Apr2002
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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.129 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.330 0.098 0.611- 55 1.61 78 1.63 35 1.63 45 1.64
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.379 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.348 0.354 0.536- 43 1.61 39 1.61 35 1.63 41 1.65
8 0.130 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 92 1.62 38 1.62 50 1.63 60 1.63
10 0.307 0.594 0.616- 39 1.63 96 1.63 51 1.65 100 1.85
11 0.115 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.843 0.540- 51 1.61 57 1.63 59 1.63 55 1.63
15 0.626 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.119 0.616- 66 1.64 76 1.65 47 1.65 86 1.65
18 0.598 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 74 1.62 68 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.347 0.536- 72 1.58 70 1.61 74 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 92 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.660 0.652- 94 1.66 82 1.67 62 1.69 99 1.79
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.855 0.545- 82 1.64 90 1.64 88 1.68 86 1.71
29 0.960 0.386 0.650- 70 1.63 95 1.63 62 1.65 47 1.66
30 0.570 0.220 0.669- 93 1.63 78 1.64 76 1.70 101 1.85
31 0.556 0.530 0.717- 97 1.69 99 1.83 101 1.94 100 2.18
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.357 0.193 0.555- 7 1.63 3 1.63
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.445 0.593- 7 1.61 10 1.63
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.65
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.195 0.392 0.516- 5 1.59 7 1.61
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.171 0.100 0.634- 111 0.98 3 1.64
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.899 0.227 0.657- 17 1.65 29 1.66
48 0.052 0.520 0.110- 104 1.00 4 1.61
49 0.072 0.527 0.431- 5 1.63 8 1.63
50 0.309 0.742 0.268- 9 1.63 13 1.63
51 0.377 0.694 0.567- 14 1.61 10 1.65
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.382 0.947 0.593- 3 1.61 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.869 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.903 0.528 0.680- 29 1.65 24 1.69
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.782 0.196 0.555- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.923 0.425 0.585- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.58 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.705 0.432 0.515- 21 1.61 19 1.62
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.678 0.087 0.655- 17 1.65 30 1.70
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.416 0.152 0.667- 3 1.63 30 1.64
79 0.555 0.489 0.106- 108 1.00 18 1.61
80 0.589 0.579 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.843 0.720 0.587- 28 1.64 24 1.67
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.893 0.978 0.593- 17 1.65 28 1.71
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.904 0.519- 28 1.64 26 1.67
91 0.777 0.622 0.360- 22 1.61 23 1.62
92 0.521 0.681 0.334- 22 1.62 9 1.62
93 0.595 0.322 0.615- 110 0.98 30 1.63
94 0.848 0.777 0.701- 112 0.97 24 1.66
95 0.118 0.371 0.672- 113 0.99 29 1.63
96 0.146 0.636 0.606- 114 1.01 10 1.63
97 0.624 0.605 0.776- 115 0.98 31 1.69
98 0.383 0.673 0.840- 116 1.12
99 0.635 0.610 0.655- 118 1.09 121 1.10 24 1.79 31 1.83
100 0.355 0.605 0.692- 119 1.10 122 1.11 10 1.85 31 2.18
101 0.590 0.336 0.730- 120 1.10 123 1.11 30 1.85 31 1.94
102 0.104 0.112 0.107- 32 1.00
103 0.201 0.297 0.073- 36 0.97
104 0.097 0.612 0.110- 48 1.00
105 0.211 0.788 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.264 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.610 0.276 0.578- 93 0.98
111 0.102 0.040 0.616- 45 0.98
112 0.811 0.868 0.695- 94 0.97
113 0.148 0.275 0.669- 95 0.99
114 0.087 0.606 0.639- 96 1.01
115 0.710 0.655 0.770- 97 0.98
116 0.476 0.665 0.812- 98 1.12
117 0.305 0.741 0.805-
118 0.609 0.545 0.619- 99 1.09
119 0.353 0.711 0.707- 100 1.10
120 0.524 0.304 0.766- 101 1.10
121 0.577 0.706 0.649- 99 1.10
122 0.286 0.538 0.717- 100 1.11
123 0.697 0.330 0.746- 101 1.11
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)
0.129119090 0.127559100 0.385808520
0.374788240 0.121457650 0.306944260
0.330395410 0.097816810 0.611415330
0.101498300 0.395002570 0.149469010
0.094494140 0.379456670 0.462359910
0.352537560 0.368344570 0.228422200
0.347550930 0.353947170 0.536090870
0.129924400 0.628683560 0.381766650
0.380681080 0.621753550 0.306454770
0.306759210 0.594247410 0.615525030
0.114584960 0.893517250 0.146376020
0.089356250 0.873488780 0.463356650
0.360688990 0.869248300 0.228287540
0.347201310 0.843250240 0.539849340
0.625864380 0.170694510 0.386522450
0.870535220 0.096407430 0.307993890
0.814877490 0.118639730 0.616102480
0.597734880 0.366504880 0.148331070
0.601087940 0.422184300 0.460778270
0.847970590 0.345052860 0.229279900
0.837790790 0.346956230 0.535737910
0.633243080 0.676320340 0.384938450
0.876932670 0.602124210 0.304867950
0.811884130 0.659870900 0.652482390
0.605041470 0.867030490 0.147393460
0.591108130 0.922376510 0.463018740
0.858068180 0.847804480 0.226228290
0.843943110 0.854995090 0.544887250
0.960333220 0.385854400 0.650393110
0.569564360 0.219664760 0.668529840
0.555860180 0.529976040 0.717450540
0.072540920 0.014715910 0.103146150
0.082455490 0.028234630 0.438282450
0.302427110 0.240255870 0.268208490
0.356725430 0.193091500 0.555027170
0.155370810 0.268175150 0.107395340
0.157140550 0.276068760 0.414783490
0.419127130 0.489075280 0.267685910
0.360841190 0.444866840 0.593352830
0.466138880 0.308421990 0.183885820
0.449398100 0.374432600 0.480455110
0.223672140 0.435005920 0.194200820
0.194880990 0.392348410 0.515598370
0.268296680 0.069756360 0.356094240
0.170936730 0.099746740 0.633618460
0.014970230 0.144197320 0.335926300
0.899378280 0.227254030 0.657444040
0.051745300 0.519834490 0.109509360
0.071856710 0.526590440 0.431066950
0.309279990 0.741655060 0.268032030
0.377034850 0.694195190 0.566791050
0.166758980 0.762116460 0.106453880
0.145001970 0.777788750 0.411925020
0.422711520 0.991746590 0.268099590
0.381910620 0.946756110 0.592834030
0.477556600 0.808901870 0.185393420
0.440797810 0.869740300 0.483437820
0.234477800 0.934481630 0.191971480
0.189361690 0.869458140 0.519317020
0.278040510 0.576869100 0.358221720
0.029686860 0.641806890 0.326785640
0.903312160 0.528491900 0.679753190
0.558930070 0.987314590 0.104314840
0.576507390 0.079761810 0.441301380
0.818395440 0.194417760 0.256290380
0.782290000 0.195565570 0.555312610
0.651457040 0.236327520 0.108077960
0.659774240 0.324194590 0.410012640
0.880042260 0.444391740 0.283359660
0.922822530 0.425197190 0.584747880
0.976081370 0.328825370 0.185696440
0.947420790 0.325998800 0.486926810
0.717230330 0.404815040 0.194350540
0.705154180 0.432034680 0.514713360
0.759767260 0.097007220 0.359630270
0.678045060 0.087349790 0.655420730
0.509223240 0.185462500 0.337724010
0.415649990 0.152204070 0.666991300
0.555162480 0.488507640 0.105522130
0.588831300 0.578532250 0.437871280
0.827120150 0.695196400 0.251231430
0.842615620 0.720060520 0.586808990
0.655572930 0.735375200 0.107314110
0.649405960 0.830230180 0.410733820
0.890530640 0.944119480 0.281376090
0.892527850 0.978358780 0.592803320
0.986069120 0.834127500 0.182669060
0.937616780 0.828106930 0.485810590
0.727737230 0.909044330 0.191436220
0.694866370 0.903920770 0.519019730
0.777182970 0.621532320 0.359579920
0.521148570 0.680952930 0.334019370
0.594750990 0.322199460 0.614500140
0.848001280 0.777276770 0.701314230
0.117902120 0.370929220 0.672498790
0.146223750 0.636138920 0.605695740
0.623876090 0.604936840 0.775933490
0.382732550 0.672826850 0.840005760
0.634627430 0.610251330 0.654898770
0.354710620 0.604562850 0.691731960
0.589886220 0.336498810 0.730149700
0.104119190 0.111572560 0.107254630
0.200692230 0.297328040 0.072534040
0.096907390 0.611611720 0.109549590
0.211006180 0.787638190 0.070852690
0.593323920 0.083443340 0.108031940
0.690067380 0.263576350 0.071574910
0.593594230 0.583145640 0.108303950
0.695556090 0.761310410 0.070898220
0.610345540 0.276275810 0.577641280
0.102471000 0.040326590 0.615827540
0.810772730 0.868407940 0.694720230
0.148334550 0.274801500 0.668869190
0.086635560 0.606469990 0.638508170
0.709865330 0.655436090 0.769965020
0.475501750 0.664801540 0.811812490
0.305027480 0.740984510 0.804514590
0.608813300 0.544819890 0.618695940
0.352902830 0.710578040 0.707478610
0.524072490 0.303820750 0.765657360
0.577346070 0.706322220 0.649007810
0.285915200 0.537575840 0.716881690
0.696580930 0.330361420 0.745998930
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
118 118
119 119
120 120
121 121
122 122
123 123
----------------------------------------------------------------------------------------
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= 344
number of dos NEDOS = 301 number of ions NIONS = 123
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 67 3 22
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 = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 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 = 0.73E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.09 122.05
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 64
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)
0.12911909 0.12755910 0.38580852
0.37478824 0.12145765 0.30694426
0.33039541 0.09781681 0.61141533
0.10149830 0.39500257 0.14946901
0.09449414 0.37945667 0.46235991
0.35253756 0.36834457 0.22842220
0.34755093 0.35394717 0.53609087
0.12992440 0.62868356 0.38176665
0.38068108 0.62175355 0.30645477
0.30675921 0.59424741 0.61552503
0.11458496 0.89351725 0.14637602
0.08935625 0.87348878 0.46335665
0.36068899 0.86924830 0.22828754
0.34720131 0.84325024 0.53984934
0.62586438 0.17069451 0.38652245
0.87053522 0.09640743 0.30799389
0.81487749 0.11863973 0.61610248
0.59773488 0.36650488 0.14833107
0.60108794 0.42218430 0.46077827
0.84797059 0.34505286 0.22927990
0.83779079 0.34695623 0.53573791
0.63324308 0.67632034 0.38493845
0.87693267 0.60212421 0.30486795
0.81188413 0.65987090 0.65248239
0.60504147 0.86703049 0.14739346
0.59110813 0.92237651 0.46301874
0.85806818 0.84780448 0.22622829
0.84394311 0.85499509 0.54488725
0.96033322 0.38585440 0.65039311
0.56956436 0.21966476 0.66852984
0.55586018 0.52997604 0.71745054
0.07254092 0.01471591 0.10314615
0.08245549 0.02823463 0.43828245
0.30242711 0.24025587 0.26820849
0.35672543 0.19309150 0.55502717
0.15537081 0.26817515 0.10739534
0.15714055 0.27606876 0.41478349
0.41912713 0.48907528 0.26768591
0.36084119 0.44486684 0.59335283
0.46613888 0.30842199 0.18388582
0.44939810 0.37443260 0.48045511
0.22367214 0.43500592 0.19420082
0.19488099 0.39234841 0.51559837
0.26829668 0.06975636 0.35609424
0.17093673 0.09974674 0.63361846
0.01497023 0.14419732 0.33592630
0.89937828 0.22725403 0.65744404
0.05174530 0.51983449 0.10950936
0.07185671 0.52659044 0.43106695
0.30927999 0.74165506 0.26803203
0.37703485 0.69419519 0.56679105
0.16675898 0.76211646 0.10645388
0.14500197 0.77778875 0.41192502
0.42271152 0.99174659 0.26809959
0.38191062 0.94675611 0.59283403
0.47755660 0.80890187 0.18539342
0.44079781 0.86974030 0.48343782
0.23447780 0.93448163 0.19197148
0.18936169 0.86945814 0.51931702
0.27804051 0.57686910 0.35822172
0.02968686 0.64180689 0.32678564
0.90331216 0.52849190 0.67975319
0.55893007 0.98731459 0.10431484
0.57650739 0.07976181 0.44130138
0.81839544 0.19441776 0.25629038
0.78229000 0.19556557 0.55531261
0.65145704 0.23632752 0.10807796
0.65977424 0.32419459 0.41001264
0.88004226 0.44439174 0.28335966
0.92282253 0.42519719 0.58474788
0.97608137 0.32882537 0.18569644
0.94742079 0.32599880 0.48692681
0.71723033 0.40481504 0.19435054
0.70515418 0.43203468 0.51471336
0.75976726 0.09700722 0.35963027
0.67804506 0.08734979 0.65542073
0.50922324 0.18546250 0.33772401
0.41564999 0.15220407 0.66699130
0.55516248 0.48850764 0.10552213
0.58883130 0.57853225 0.43787128
0.82712015 0.69519640 0.25123143
0.84261562 0.72006052 0.58680899
0.65557293 0.73537520 0.10731411
0.64940596 0.83023018 0.41073382
0.89053064 0.94411948 0.28137609
0.89252785 0.97835878 0.59280332
0.98606912 0.83412750 0.18266906
0.93761678 0.82810693 0.48581059
0.72773723 0.90904433 0.19143622
0.69486637 0.90392077 0.51901973
0.77718297 0.62153232 0.35957992
0.52114857 0.68095293 0.33401937
0.59475099 0.32219946 0.61450014
0.84800128 0.77727677 0.70131423
0.11790212 0.37092922 0.67249879
0.14622375 0.63613892 0.60569574
0.62387609 0.60493684 0.77593349
0.38273255 0.67282685 0.84000576
0.63462743 0.61025133 0.65489877
0.35471062 0.60456285 0.69173196
0.58988622 0.33649881 0.73014970
0.10411919 0.11157256 0.10725463
0.20069223 0.29732804 0.07253404
0.09690739 0.61161172 0.10954959
0.21100618 0.78763819 0.07085269
0.59332392 0.08344334 0.10803194
0.69006738 0.26357635 0.07157491
0.59359423 0.58314564 0.10830395
0.69555609 0.76131041 0.07089822
0.61034554 0.27627581 0.57764128
0.10247100 0.04032659 0.61582754
0.81077273 0.86840794 0.69472023
0.14833455 0.27480150 0.66886919
0.08663556 0.60646999 0.63850817
0.70986533 0.65543609 0.76996502
0.47550175 0.66480154 0.81181249
0.30502748 0.74098451 0.80451459
0.60881330 0.54481989 0.61869594
0.35290283 0.71057804 0.70747861
0.52407249 0.30382075 0.76565736
0.57734607 0.70632222 0.64900781
0.28591520 0.53757584 0.71688169
0.69658093 0.33036142 0.74599893
position of ions in cartesian coordinates (Angst):
1.25817773 1.24297669 9.03859855
3.65205654 1.18352221 7.19099190
3.21947860 0.95315830 14.32404270
0.98903191 3.84903144 3.50171214
0.92078114 3.69754722 10.83202002
3.43523880 3.58926736 5.35140221
3.38664748 3.44897449 12.55936535
1.26602493 6.12609379 8.94390691
3.70947826 6.05856555 7.17952429
2.98915991 5.79053692 14.42032343
1.11655252 8.70671801 3.42925056
0.87071589 8.51155419 10.85537132
3.51466894 8.47023359 5.34824744
3.38324067 8.21690018 12.64741759
6.09862280 1.66330193 9.05532427
8.48277375 0.93942485 7.21558230
7.94042702 1.15606349 14.43385175
5.82451995 3.57134083 3.47505284
5.85719324 4.11389892 10.79496586
8.26289678 3.36230548 5.37149613
8.16370155 3.38085253 12.55109632
6.17052321 6.59028182 9.01821483
8.54511255 5.86729098 7.14234877
7.91125877 6.42999321 15.28614864
5.89571770 8.44862254 3.45308681
5.75994677 8.98793187 10.84745487
8.36129093 8.26127815 5.30000399
8.22365173 8.33134576 12.76544413
9.35779420 3.75988875 15.23720166
5.55001738 2.14048371 15.66210316
5.41647947 5.16425613 16.80820167
0.70686194 0.14339654 2.41647500
0.80347268 0.27512727 10.26794099
2.94694654 2.34113008 6.28350268
3.47604674 1.88154537 13.00299893
1.51398289 2.61318448 2.51602366
1.53122780 2.69010234 9.71741487
4.08410888 4.76570603 6.27125984
3.51615202 4.33492485 13.90088023
4.54220641 3.00536257 4.30801815
4.37907889 3.64859107 11.25594857
2.17953291 4.23883689 4.54967467
1.89898273 3.82316846 12.07927362
2.61436870 0.67972829 8.34246190
1.66566220 0.97196415 14.84421052
0.14587471 1.40510483 7.86997386
8.76382976 2.21443599 15.40238859
0.50422276 5.06543362 2.56555024
0.70019478 5.13126576 10.09889856
3.01372319 7.22692423 6.27936863
3.67394823 6.76446007 13.27859935
1.62495286 7.42630666 2.49396744
1.41294560 7.57902247 9.65044755
4.11903632 9.66389613 6.28095140
3.72145929 9.22549450 13.88872595
4.65346433 7.88219867 4.34333772
4.29527492 8.47502780 11.32582655
2.28482672 9.10588804 4.49744640
1.84520090 8.47227834 12.16639296
2.70931570 5.62119711 8.39230383
0.28927826 6.25397171 7.65582940
8.80216275 5.14979419 15.92504021
5.44639346 9.62070931 2.44385469
5.61767249 0.77722460 10.33866751
7.97470705 1.89446887 6.00428901
7.62288409 1.90565350 13.00968613
6.34800586 2.30285098 2.53201586
6.42905132 3.15905583 9.60564493
8.57541339 4.33029532 6.63845944
8.99227804 4.14325748 13.69928621
9.51124922 3.20417963 4.35043677
9.23197135 3.17663663 11.40756549
6.98892185 3.94464729 4.55318226
6.87124798 4.20988417 12.05853989
7.40341531 0.94526939 8.42530288
6.60708804 0.85116431 15.35498713
4.96203420 1.80720595 7.91209003
4.05022651 1.48312516 15.62605874
5.40968086 4.76017477 2.47213869
5.73776061 5.63740337 10.25830823
8.05972342 6.77421618 5.88576955
8.21071624 7.01650013 13.74757324
6.38811241 7.16573127 2.51412063
6.32801948 8.09002855 9.62254050
8.67761553 9.19980233 6.59198900
8.69707698 9.53344103 13.88800648
9.60857305 8.12800528 4.27951228
9.13643794 8.06933892 11.38141504
7.09130445 8.85801885 4.48490650
6.77100027 8.80809324 12.15942815
7.57311956 6.05640982 8.42412330
5.07823843 6.63542325 7.82529891
5.79544397 3.13961464 14.39631264
8.26319583 7.57403358 16.43016536
1.14887599 3.61445302 15.75508645
1.42485101 6.19874120 14.19004597
6.07924826 5.89469815 18.17832151
3.72946844 6.55624013 19.67938614
6.18401276 5.94648424 15.34275882
3.45641379 5.89105387 16.20567500
5.74804009 3.27895208 17.10571352
1.01457071 1.08719873 2.51272715
1.95560931 2.89725957 1.69930428
0.94429662 5.95974032 2.56649274
2.05611174 7.67499857 1.65991415
5.78153814 0.81309861 2.53093772
6.72423737 2.56837230 1.67683409
5.78417213 5.68235772 2.53731028
6.77772112 7.41845225 1.66098081
5.94740225 2.69211990 13.53279506
0.99851021 0.39295520 14.42741054
7.90042893 8.46204486 16.27568324
1.44541932 2.67775375 15.67005335
0.84420462 5.90963765 14.95876508
6.91715493 6.38677900 18.03849410
4.63344121 6.47803894 19.01888324
2.97228537 7.22039018 18.84791037
5.93247162 5.30889935 14.49461050
3.43879810 6.92409981 16.57458248
5.10673005 2.96052661 17.93757562
5.62584486 6.88262973 15.20474729
2.78604920 5.23831101 16.79487483
6.78770749 3.21914739 17.47702421
--------------------------------------------------------------------------------------------------------
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 341578. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12428. kBytes
fftplans : 19807. kBytes
grid : 51167. kBytes
one-center: 377. kBytes
wavefun : 227799. 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 1343
Maximum index for augmentation-charges 1031 (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 : 2904
total energy-change (2. order) : 0.4105248E+04 (-0.2366002E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -72230.99371464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.50913895
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.00166864
eigenvalues EBANDS = -1893.99011004
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4105.24777317 eV
energy without entropy = 4105.24610453 energy(sigma->0) = 4105.24721696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.4565981E+04 (-0.4459333E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -72230.99371464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.50913895
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.02029640
eigenvalues EBANDS = -6459.99019456
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -460.73368359 eV
energy without entropy = -460.75397999 energy(sigma->0) = -460.74044906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.5057258E+03 (-0.5032360E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -72230.99371464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.50913895
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01160616
eigenvalues EBANDS = -6965.70732897
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -966.45950823 eV
energy without entropy = -966.47111439 energy(sigma->0) = -966.46337695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.1224037E+02 (-0.1220130E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -72230.99371464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.50913895
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01160237
eigenvalues EBANDS = -6977.94769039
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.69987344 eV
energy without entropy = -978.71147581 energy(sigma->0) = -978.70374090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.3983119E+00 (-0.3978025E+00)
number of electron 559.9999635 magnetization
augmentation part 49.8440031 magnetization
Broyden mixing:
rms(total) = 0.80773E+01 rms(broyden)= 0.80718E+01
rms(prec ) = 0.83984E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -72230.99371464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.50913895
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01160234
eigenvalues EBANDS = -6978.34600231
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -979.09818539 eV
energy without entropy = -979.10978773 energy(sigma->0) = -979.10205284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.1100177E+03 (-0.4662592E+02)
number of electron 559.9999703 magnetization
augmentation part 40.4279872 magnetization
Broyden mixing:
rms(total) = 0.37594E+01 rms(broyden)= 0.37571E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -73519.89798966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1767.44245288
PAW double counting = 44916.59313143 -44515.66806368
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5639.30515365
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.08050986 eV
energy without entropy = -869.09210571 energy(sigma->0) = -869.08437514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.1029377E+01 (-0.1577182E+01)
number of electron 559.9999704 magnetization
augmentation part 39.7982828 magnetization
Broyden mixing:
rms(total) = 0.14794E+01 rms(broyden)= 0.14792E+01
rms(prec ) = 0.15094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.2749 1.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -73728.09993447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1778.83094535
PAW double counting = 64257.82585054 -63856.54898078
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5441.81412693
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -868.05113239 eV
energy without entropy = -868.06272932 energy(sigma->0) = -868.05499803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.4674195E+00 (-0.1198592E+00)
number of electron 559.9999704 magnetization
augmentation part 39.9878192 magnetization
Broyden mixing:
rms(total) = 0.60706E+00 rms(broyden)= 0.60703E+00
rms(prec ) = 0.62524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
1.0796 1.0796 2.4672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -73831.96261266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1783.45285021
PAW double counting = 74186.77303803 -73785.62222755
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5341.97987382
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.58371293 eV
energy without entropy = -867.59530882 energy(sigma->0) = -867.58757822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.7964164E-01 (-0.4395284E-01)
number of electron 559.9999704 magnetization
augmentation part 39.9240781 magnetization
Broyden mixing:
rms(total) = 0.89033E-01 rms(broyden)= 0.88984E-01
rms(prec ) = 0.10088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
2.4727 1.0357 1.0357 1.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -73956.90562317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.51250934
PAW double counting = 81870.94496632 -81470.30548818
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -5222.50554852
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.50407128 eV
energy without entropy = -867.51566723 energy(sigma->0) = -867.50793660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.5269804E-02 (-0.6181004E-02)
number of electron 559.9999704 magnetization
augmentation part 39.8905890 magnetization
Broyden mixing:
rms(total) = 0.58327E-01 rms(broyden)= 0.58301E-01
rms(prec ) = 0.67806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
2.5071 1.7602 1.0273 1.0273 0.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -73980.99593224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.10002396
PAW double counting = 81516.13647424 -81115.45448294
entropy T*S EENTRO = 0.01159674
eigenvalues EBANDS = -5199.05053782
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.50934109 eV
energy without entropy = -867.52093783 energy(sigma->0) = -867.51320667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.1483386E-02 (-0.9704963E-03)
number of electron 559.9999704 magnetization
augmentation part 39.8984425 magnetization
Broyden mixing:
rms(total) = 0.28728E-01 rms(broyden)= 0.28721E-01
rms(prec ) = 0.38699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.4770 2.4770 1.0311 1.0311 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -73996.34311476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.32309369
PAW double counting = 81312.98739633 -80912.21710974
entropy T*S EENTRO = 0.01159670
eigenvalues EBANDS = -5184.01323691
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.50785770 eV
energy without entropy = -867.51945440 energy(sigma->0) = -867.51172327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.5792426E-03 (-0.5313305E-03)
number of electron 559.9999704 magnetization
augmentation part 39.8976755 magnetization
Broyden mixing:
rms(total) = 0.11698E-01 rms(broyden)= 0.11689E-01
rms(prec ) = 0.21033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
2.9365 2.4890 1.1602 1.1602 0.9514 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74013.26410725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.50956498
PAW double counting = 81066.74153621 -80665.91214061
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5167.33724643
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.50727846 eV
energy without entropy = -867.51887612 energy(sigma->0) = -867.51114435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.2185978E-02 (-0.3283508E-03)
number of electron 559.9999704 magnetization
augmentation part 39.9004682 magnetization
Broyden mixing:
rms(total) = 0.10455E-01 rms(broyden)= 0.10449E-01
rms(prec ) = 0.15764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.9724 2.5216 1.3830 1.1023 1.1023 1.0146 0.9651 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74025.02742953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.59813389
PAW double counting = 81032.99764708 -80632.13918656
entropy T*S EENTRO = 0.01159933
eigenvalues EBANDS = -5155.69374562
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.50946444 eV
energy without entropy = -867.52106377 energy(sigma->0) = -867.51333088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.4159478E-02 (-0.1705572E-03)
number of electron 559.9999704 magnetization
augmentation part 39.8989154 magnetization
Broyden mixing:
rms(total) = 0.60155E-02 rms(broyden)= 0.60086E-02
rms(prec ) = 0.96451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
3.7245 2.5327 2.5327 1.0927 1.0927 1.0619 1.0619 0.9223 1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74033.86707729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.63257189
PAW double counting = 81073.47465266 -80672.62073002
entropy T*S EENTRO = 0.01160226
eigenvalues EBANDS = -5146.88816039
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.51362391 eV
energy without entropy = -867.52522618 energy(sigma->0) = -867.51749134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) :-0.4612710E-02 (-0.9036432E-04)
number of electron 559.9999704 magnetization
augmentation part 39.8982899 magnetization
Broyden mixing:
rms(total) = 0.33188E-02 rms(broyden)= 0.33143E-02
rms(prec ) = 0.47700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
4.9124 2.7652 2.4493 1.0899 1.0899 1.1381 1.1381 0.9257 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74043.17415515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.67085123
PAW double counting = 81121.44527357 -80720.59271199
entropy T*S EENTRO = 0.01160747
eigenvalues EBANDS = -5137.62261873
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.51823662 eV
energy without entropy = -867.52984409 energy(sigma->0) = -867.52210578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.1665770E-02 (-0.3918580E-04)
number of electron 559.9999704 magnetization
augmentation part 39.8976751 magnetization
Broyden mixing:
rms(total) = 0.27925E-02 rms(broyden)= 0.27897E-02
rms(prec ) = 0.35210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
5.2208 2.7741 2.4398 1.0699 1.0699 1.1587 1.1587 0.9997 0.9271 0.9271
0.6423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74046.13104936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.67554458
PAW double counting = 81114.58210209 -80713.73072961
entropy T*S EENTRO = 0.01160930
eigenvalues EBANDS = -5134.67089637
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.51990239 eV
energy without entropy = -867.53151169 energy(sigma->0) = -867.52377216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.6405360E-03 (-0.2839018E-05)
number of electron 559.9999704 magnetization
augmentation part 39.8977667 magnetization
Broyden mixing:
rms(total) = 0.19974E-02 rms(broyden)= 0.19971E-02
rms(prec ) = 0.26150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7663
5.6988 2.7960 2.4476 1.6402 1.2619 1.2619 1.0976 0.9147 1.0208 1.0208
1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74046.80925158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.67395347
PAW double counting = 81111.45485881 -80710.60312905
entropy T*S EENTRO = 0.01161011
eigenvalues EBANDS = -5133.99210168
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.52054293 eV
energy without entropy = -867.53215304 energy(sigma->0) = -867.52441297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.1080323E-02 (-0.7861088E-05)
number of electron 559.9999704 magnetization
augmentation part 39.8981852 magnetization
Broyden mixing:
rms(total) = 0.11069E-02 rms(broyden)= 0.11058E-02
rms(prec ) = 0.14082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
6.4912 2.9741 2.4824 2.3980 0.9768 0.9768 1.2503 1.0582 1.0582 1.0766
1.0766 0.9106 0.8107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74047.81505553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.66944088
PAW double counting = 81109.02095371 -80708.16885438
entropy T*S EENTRO = 0.01161191
eigenvalues EBANDS = -5132.98323681
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.52162325 eV
energy without entropy = -867.53323516 energy(sigma->0) = -867.52549389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.2903472E-03 (-0.1998368E-05)
number of electron 559.9999704 magnetization
augmentation part 39.8982747 magnetization
Broyden mixing:
rms(total) = 0.86139E-03 rms(broyden)= 0.86116E-03
rms(prec ) = 0.10122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
7.1178 3.2992 2.6276 2.4178 1.0701 1.0701 1.3742 1.0787 1.0787 1.0480
1.0480 0.9330 0.9330 0.8127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74048.18558179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.66793563
PAW double counting = 81107.53253485 -80706.68049012
entropy T*S EENTRO = 0.01161298
eigenvalues EBANDS = -5132.61144213
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.52191360 eV
energy without entropy = -867.53352658 energy(sigma->0) = -867.52578459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1088029E-03 (-0.1656597E-05)
number of electron 559.9999704 magnetization
augmentation part 39.8982681 magnetization
Broyden mixing:
rms(total) = 0.48852E-03 rms(broyden)= 0.48788E-03
rms(prec ) = 0.57797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
7.2262 3.5366 2.6845 2.4611 1.0403 1.0403 1.2881 1.2881 1.1295 1.1295
0.9106 0.9404 0.9404 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74048.33341294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.66841356
PAW double counting = 81107.34385600 -80706.49176370
entropy T*S EENTRO = 0.01161355
eigenvalues EBANDS = -5132.46424586
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.52202240 eV
energy without entropy = -867.53363595 energy(sigma->0) = -867.52589359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4175302E-04 (-0.4369093E-06)
number of electron 559.9999704 magnetization
augmentation part 39.8981925 magnetization
Broyden mixing:
rms(total) = 0.30600E-03 rms(broyden)= 0.30586E-03
rms(prec ) = 0.36248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
7.6733 3.9724 2.7152 2.4300 1.7973 1.0796 1.0796 1.2872 1.2872 1.0156
1.0156 1.0762 1.0762 0.9138 0.9138 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74048.39327669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.66957813
PAW double counting = 81107.15359107 -80706.30131722
entropy T*S EENTRO = 0.01161398
eigenvalues EBANDS = -5132.40577041
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.52206416 eV
energy without entropy = -867.53367814 energy(sigma->0) = -867.52593548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1650755E-04 (-0.2963888E-06)
number of electron 559.9999704 magnetization
augmentation part 39.8981505 magnetization
Broyden mixing:
rms(total) = 0.19770E-03 rms(broyden)= 0.19758E-03
rms(prec ) = 0.22655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8969
7.6736 4.4508 2.8300 2.5007 2.0901 1.0878 1.0878 1.0722 1.0722 1.2627
1.2627 1.1422 0.9931 0.9931 1.0039 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74048.43792228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.67010185
PAW double counting = 81107.78519598 -80706.93276471
entropy T*S EENTRO = 0.01161419
eigenvalues EBANDS = -5132.36182267
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.52208066 eV
energy without entropy = -867.53369485 energy(sigma->0) = -867.52595206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3313136E-05 (-0.1219256E-06)
number of electron 559.9999704 magnetization
augmentation part 39.8981505 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42763.86325485
-Hartree energ DENC = -74048.43737015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.67001744
PAW double counting = 81107.48262724 -80706.62999838
entropy T*S EENTRO = 0.01161429
eigenvalues EBANDS = -5132.36249139
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.52208398 eV
energy without entropy = -867.53369827 energy(sigma->0) = -867.52595541
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -90.2162 2 -90.2014 3 -90.3163 4 -89.8371 5 -90.1579
6 -90.1200 7 -90.2837 8 -90.1823 9 -90.1725 10 -89.4060
11 -89.8082 12 -90.2941 13 -90.1055 14 -90.1768 15 -90.3367
16 -90.1749 17 -90.8566 18 -89.8471 19 -90.3798 20 -90.0887
21 -90.2907 22 -90.1629 23 -90.0974 24 -89.9200 25 -89.8249
26 -90.4098 27 -90.0809 28 -90.9166 29 -90.4968 30 -90.0159
31 -89.4042 32 -75.3227 33 -76.1700 34 -76.0543 35 -76.2972
36 -76.3335 37 -76.0843 38 -76.0574 39 -75.8021 40 -75.9495
41 -76.4371 42 -75.9619 43 -76.1757 44 -76.1024 45 -76.5368
46 -76.0958 47 -76.5509 48 -75.3433 49 -76.1020 50 -76.0164
51 -75.8119 52 -76.2899 53 -76.1674 54 -76.0581 55 -76.2207
56 -75.9357 57 -76.1966 58 -75.9392 59 -76.1863 60 -76.0912
61 -76.0307 62 -76.3583 63 -75.3448 64 -76.3264 65 -76.0286
66 -76.5522 67 -76.3841 68 -76.3534 69 -76.0293 70 -76.3126
71 -75.9617 72 -76.2040 73 -75.9450 74 -76.5134 75 -76.1570
76 -76.4215 77 -76.1886 78 -76.3351 79 -75.3606 80 -76.0774
81 -75.9960 82 -76.1631 83 -76.3539 84 -76.1122 85 -76.0568
86 -76.6584 87 -75.9364 88 -76.3286 89 -75.9254 90 -76.2296
91 -76.1036 92 -76.1129 93 -76.1186 94 -76.1522 95 -76.1419
96 -75.7174 97 -76.1193 98 -74.8078 99 -53.1156 100 -53.4456
101 -53.9393 102 -38.8098 103 -40.5393 104 -38.8355 105 -40.4757
106 -38.8188 107 -40.5879 108 -38.8348 109 -40.5511 110 -40.3620
111 -40.5347 112 -40.4160 113 -39.9213 114 -39.6953 115 -40.1449
116 -37.2580 117 -37.2208 118 -37.3218 119 -37.3426 120 -37.7533
121 -37.4994 122 -36.9814 123 -37.7987
E-fermi : -0.9348 XC(G=0): -6.2891 alpha+bet : -6.0061
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7711 2.00000
3 -21.6420 2.00000
4 -21.5549 2.00000
5 -21.4998 2.00000
6 -21.4647 2.00000
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105 -8.1737 2.00000
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107 -8.0601 2.00000
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111 -7.9196 2.00000
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115 -7.8400 2.00000
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117 -7.7941 2.00000
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120 -7.7231 2.00000
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160 -5.2643 2.00000
161 -5.2496 2.00000
162 -5.2115 2.00000
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165 -5.1287 2.00000
166 -5.1110 2.00000
167 -5.0623 2.00000
168 -5.0377 2.00000
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184 -4.6603 2.00000
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189 -4.5332 2.00000
190 -4.4965 2.00000
191 -4.4777 2.00000
192 -4.4698 2.00000
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194 -4.4160 2.00000
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199 -4.2968 2.00000
200 -4.2777 2.00000
201 -4.2603 2.00000
202 -4.2307 2.00000
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205 -4.2006 2.00000
206 -4.1533 2.00000
207 -4.1355 2.00000
208 -4.1094 2.00000
209 -4.0649 2.00000
210 -4.0357 2.00000
211 -4.0233 2.00000
212 -4.0029 2.00000
213 -3.9764 2.00000
214 -3.9693 2.00000
215 -3.9279 2.00000
216 -3.9144 2.00000
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220 -3.8169 2.00000
221 -3.7834 2.00000
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225 -3.6856 2.00000
226 -3.6737 2.00000
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230 -3.6060 2.00000
231 -3.5947 2.00000
232 -3.5590 2.00000
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235 -3.5030 2.00000
236 -3.4684 2.00000
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240 -3.3919 2.00000
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242 -3.3375 2.00000
243 -3.3261 2.00000
244 -3.2866 2.00000
245 -3.2578 2.00000
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247 -3.2029 2.00000
248 -3.1961 2.00000
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250 -3.1359 2.00000
251 -3.1342 2.00000
252 -3.0951 2.00000
253 -3.0840 2.00000
254 -3.0672 2.00000
255 -3.0293 2.00000
256 -3.0060 2.00000
257 -2.9959 2.00000
258 -2.9784 2.00000
259 -2.9509 2.00000
260 -2.9347 2.00000
261 -2.9080 2.00000
262 -2.8689 2.00000
263 -2.8545 2.00000
264 -2.8388 2.00000
265 -2.8136 2.00000
266 -2.7704 2.00000
267 -2.7469 2.00000
268 -2.7448 2.00000
269 -2.7264 2.00000
270 -2.6935 2.00000
271 -2.6404 2.00000
272 -2.5958 2.00000
273 -2.5821 2.00000
274 -2.5518 2.00000
275 -2.4641 2.00000
276 -2.4391 2.00000
277 -2.3855 2.00000
278 -2.3078 2.00000
279 -1.5781 2.00005
280 -1.1028 1.99898
281 2.7264 -0.00000
282 3.2463 -0.00000
283 3.3064 -0.00000
284 3.7936 -0.00000
285 4.0104 -0.00000
286 4.4847 0.00000
287 4.5204 0.00000
288 4.5953 0.00000
289 4.6030 0.00000
290 4.6331 0.00000
291 4.7145 0.00000
292 4.9198 0.00000
293 4.9571 0.00000
294 5.0404 0.00000
295 5.1269 0.00000
296 5.2791 0.00000
297 5.3190 0.00000
298 5.3439 0.00000
299 5.3985 0.00000
300 5.4784 0.00000
301 5.5195 0.00000
302 5.5488 0.00000
303 5.6211 0.00000
304 5.6387 0.00000
305 5.6860 0.00000
306 5.8037 0.00000
307 5.8287 0.00000
308 5.9086 0.00000
309 6.0271 0.00000
310 6.0637 0.00000
311 6.1234 0.00000
312 6.1763 0.00000
313 6.1879 0.00000
314 6.2626 0.00000
315 6.2957 0.00000
316 6.3215 0.00000
317 6.3592 0.00000
318 6.3856 0.00000
319 6.4145 0.00000
320 6.4281 0.00000
321 6.4558 0.00000
322 6.4781 0.00000
323 6.5128 0.00000
324 6.5763 0.00000
325 6.6189 0.00000
326 6.6967 0.00000
327 6.7265 0.00000
328 6.7361 0.00000
329 6.7537 0.00000
330 6.7787 0.00000
331 6.8059 0.00000
332 6.8291 0.00000
333 6.8541 0.00000
334 6.9031 0.00000
335 6.9148 0.00000
336 6.9459 0.00000
337 6.9710 0.00000
338 7.0085 0.00000
339 7.0204 0.00000
340 7.0360 0.00000
341 7.0723 0.00000
342 7.1018 0.00000
343 7.1381 0.00000
344 7.1811 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1077 2.00000
2 -21.7893 2.00000
3 -21.6644 2.00000
4 -21.5823 2.00000
5 -21.4548 2.00000
6 -21.4034 2.00000
7 -21.3935 2.00000
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12 -21.1857 2.00000
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14 -21.1529 2.00000
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17 -20.9809 2.00000
18 -20.8573 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
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26.791 37.391 -0.001 -0.001 -0.001 -0.003 -0.001 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 485.29640 485.29640 485.29640
Ewald 53912.71984 54397.33843-65546.38356 46.98253 333.89845 -496.22353
Hartree 63829.35388 63854.61799-53635.49158 42.48880 357.76453 -311.50622
E(xc) -2581.04335 -2578.58840 -2580.74122 0.99026 -0.01681 -0.95835
Local ************************111369.82598 -60.35313 -707.82555 756.83023
n-local -739.96926 -736.71001 -715.87880 -10.92965 -5.69993 1.10163
augment 313.20359 308.33825 306.04128 -0.42828 1.72417 2.75496
Kinetic 10388.23218 10297.53409 10274.51020 -6.44342 24.10631 43.77953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4192878 -22.1480880 -42.8212856 12.3071125 3.9511677 -4.2217479
in kB -14.7068213 -15.9519751 -30.8416728 8.8640949 2.8457955 -3.0406786
external PRESSURE = -20.5001564 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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-.227E+02 -.522E+02 0.288E+03 0.284E+02 0.653E+02 -.300E+03 -.567E+01 -.131E+02 0.114E+02 -.169E-04 0.773E-05 0.369E-03
0.197E+02 -.850E+02 -.637E+03 -.213E+02 0.122E+03 0.644E+03 0.173E+01 -.367E+02 -.833E+01 0.695E-04 -.383E-04 0.319E-03
-.964E+02 -.130E+03 -.913E+03 0.118E+03 0.116E+03 0.941E+03 -.221E+02 0.140E+02 -.278E+02 -.631E-04 -.435E-03 0.674E-03
-.107E+03 -.135E+01 -.912E+03 0.127E+03 0.316E+02 0.927E+03 -.203E+02 -.302E+02 -.145E+02 0.290E-04 0.223E-03 0.877E-03
0.672E+02 -.124E+03 -.607E+03 -.774E+02 0.143E+03 0.574E+03 0.894E+01 -.191E+02 0.335E+02 0.106E-03 0.218E-03 0.418E-03
-.313E+02 -.461E+02 -.770E+03 0.139E+02 0.378E+02 0.799E+03 0.169E+02 0.833E+01 -.285E+02 -.331E-03 -.152E-03 0.106E-02
0.823E+02 -.337E+02 -.460E+03 -.922E+02 0.249E+02 0.490E+03 0.935E+01 0.115E+02 -.357E+02 -.216E-03 -.470E-03 0.155E-04
0.306E+02 -.568E+02 -.460E+03 -.291E+02 0.551E+02 0.462E+03 -.136E+01 0.188E+01 -.250E+01 -.147E-03 0.121E-03 0.428E-03
0.283E+02 -.539E+02 -.558E+03 -.259E+02 0.520E+02 0.556E+03 -.570E+00 0.530E+00 0.306E+01 -.104E-03 0.139E-03 0.858E-03
0.100E+02 0.419E+02 -.582E+03 -.111E+02 -.405E+02 0.580E+03 0.830E+00 -.121E+01 0.228E+01 -.118E-03 0.287E-03 0.709E-03
-.120E+02 -.497E+02 0.131E+03 0.141E+02 0.565E+02 -.131E+03 -.212E+01 -.686E+01 -.533E+00 0.737E-05 -.349E-04 -.274E-04
-.434E+02 -.175E+02 0.208E+03 0.473E+02 0.197E+02 -.215E+03 -.382E+01 -.226E+01 0.708E+01 -.496E-04 -.574E-04 -.248E-04
-.195E+02 -.465E+02 0.138E+03 0.226E+02 0.531E+02 -.138E+03 -.307E+01 -.656E+01 0.132E+00 0.353E-04 0.390E-04 -.578E-05
-.427E+02 -.139E+02 0.208E+03 0.465E+02 0.158E+02 -.215E+03 -.373E+01 -.196E+01 0.722E+01 -.307E-04 0.255E-04 -.748E-04
-.145E+02 -.494E+02 0.133E+03 0.168E+02 0.561E+02 -.132E+03 -.229E+01 -.675E+01 -.475E+00 0.288E-05 -.352E-04 0.976E-05
-.412E+02 -.152E+02 0.210E+03 0.444E+02 0.173E+02 -.217E+03 -.327E+01 -.211E+01 0.739E+01 -.659E-05 -.725E-04 0.320E-04
-.171E+02 -.483E+02 0.133E+03 0.197E+02 0.550E+02 -.133E+03 -.259E+01 -.670E+01 -.323E+00 -.251E-04 0.285E-04 0.215E-04
-.422E+02 -.149E+02 0.209E+03 0.456E+02 0.168E+02 -.216E+03 -.338E+01 -.199E+01 0.738E+01 -.177E-04 0.361E-04 -.331E-04
0.361E+01 0.334E+02 -.207E+02 -.241E+01 -.366E+02 0.140E+02 -.127E+01 0.341E+01 0.703E+01 0.157E-04 -.520E-04 -.883E-04
0.480E+02 0.561E+02 -.892E+02 -.537E+02 -.610E+02 0.859E+02 0.572E+01 0.482E+01 0.333E+01 0.625E-04 0.285E-04 0.113E-04
0.224E+02 -.816E+02 -.137E+03 -.254E+02 0.893E+02 0.136E+03 0.299E+01 -.765E+01 0.109E+01 -.467E-05 -.180E-03 0.882E-04
-.290E+02 0.695E+02 -.147E+03 0.316E+02 -.770E+02 0.147E+03 -.254E+01 0.745E+01 0.565E+00 0.157E-04 0.567E-04 0.798E-04
0.305E+02 -.651E+01 -.176E+03 -.341E+02 0.511E+01 0.181E+03 0.431E+01 0.195E+01 -.550E+01 -.226E-06 0.257E-04 0.154E-03
-.740E+02 -.504E+02 -.122E+03 0.806E+02 0.545E+02 0.121E+03 -.688E+01 -.404E+01 0.909E+00 -.839E-04 -.799E-04 0.136E-03
-.301E+02 -.121E+02 -.683E+02 0.313E+02 0.120E+02 0.679E+02 -.390E+01 0.373E+00 0.264E+01 -.269E-04 -.573E-04 0.506E-04
0.431E+02 -.391E+02 -.611E+02 -.415E+02 0.376E+02 0.631E+02 0.168E+01 -.138E+01 0.163E+01 0.138E-04 -.120E-03 0.955E-04
0.106E+02 0.280E+01 -.696E+02 -.119E+02 -.619E+01 0.650E+02 0.130E+01 0.333E+01 0.436E+01 -.532E-05 0.398E-04 0.620E-04
0.123E+02 -.606E+02 -.146E+03 -.124E+02 0.658E+02 0.148E+03 0.760E-01 -.509E+01 -.181E+01 -.835E-05 -.517E-04 0.175E-03
0.324E+02 0.279E+02 -.166E+03 -.357E+02 -.296E+02 0.170E+03 0.317E+01 0.157E+01 -.416E+01 -.406E-04 0.874E-04 0.142E-03
0.261E+02 -.556E+02 -.112E+03 -.290E+02 0.602E+02 0.111E+03 0.277E+01 -.453E+01 0.753E+00 -.272E-04 0.246E-04 0.112E-03
0.337E+02 0.184E+02 -.165E+03 -.372E+02 -.212E+02 0.168E+03 0.316E+01 0.327E+01 -.291E+01 0.535E-05 0.678E-04 0.216E-03
-.482E+02 0.171E+02 -.159E+03 0.531E+02 -.172E+02 0.161E+03 -.498E+01 0.326E+00 -.186E+01 -.301E-04 0.100E-03 0.140E-03
-----------------------------------------------------------------------------------------------
-.738E+02 -.773E+02 0.103E+03 0.462E-12 -.355E-12 -.421E-11 0.739E+02 0.774E+02 -.103E+03 -.499E-03 -.931E-03 0.225E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25818 1.24298 9.03860 -0.039995 -0.021160 0.063766
3.65206 1.18352 7.19099 -0.065127 -0.056361 -0.080471
3.21948 0.95316 14.32404 -0.014217 -0.026643 -0.005390
0.98903 3.84903 3.50171 -0.010382 -0.013435 -0.060693
0.92078 3.69755 10.83202 -0.792366 0.054150 -0.869143
3.43524 3.58927 5.35140 -0.010901 0.000117 -0.117869
3.38665 3.44897 12.55937 -0.029134 -0.085869 -0.135410
1.26602 6.12609 8.94391 -0.054349 -0.059234 0.068259
3.70948 6.05857 7.17952 0.010554 0.024208 -0.031496
2.98916 5.79054 14.42032 0.622885 -0.010281 -0.035658
1.11655 8.70672 3.42925 0.005242 -0.018214 -0.059438
0.87072 8.51155 10.85537 0.300586 -0.010372 0.146312
3.51467 8.47023 5.34825 -0.012770 -0.014868 -0.123234
3.38324 8.21690 12.64742 -0.005855 0.027655 -0.026246
6.09862 1.66330 9.05532 0.025560 -0.160710 -0.149173
8.48277 0.93942 7.21558 0.055025 -0.033754 -0.101620
7.94043 1.15606 14.43385 -0.030635 -0.022960 0.008978
5.82452 3.57134 3.47505 0.038438 0.006298 -0.048423
5.85719 4.11390 10.79497 -0.077077 0.828007 -0.523014
8.26290 3.36231 5.37150 0.002363 0.054463 -0.114244
8.16370 3.38085 12.55110 0.033642 0.034328 -0.025940
6.17052 6.59028 9.01821 -0.024954 0.032195 0.100717
8.54511 5.86729 7.14235 0.014240 0.014895 -0.029200
7.91126 6.42999 15.28615 0.272651 0.080183 -0.052201
5.89572 8.44862 3.45309 0.045868 -0.016418 -0.030579
5.75995 8.98793 10.84745 0.533270 -0.567926 0.738732
8.36129 8.26128 5.30000 0.007284 0.023720 -0.134536
8.22365 8.33135 12.76544 0.034797 0.013633 -0.047286
9.35779 3.75989 15.23720 -0.018859 -0.156388 -0.014283
5.55002 2.14048 15.66210 -0.037035 -0.110477 0.143128
5.41648 5.16426 16.80820 -1.389635 0.516147 -0.823733
0.70686 0.14340 2.41647 -0.018901 -0.014440 0.024380
0.80347 0.27513 10.26794 -0.131988 0.132017 -0.196211
2.94695 2.34113 6.28350 0.001551 0.010337 0.043752
3.47605 1.88155 13.00300 0.044598 0.020057 -0.018462
1.51398 2.61318 2.51602 -0.001000 0.035775 0.017127
1.53123 2.69010 9.71741 0.020749 -0.029216 -0.077581
4.08411 4.76571 6.27126 0.015180 -0.054593 0.019085
3.51615 4.33492 13.90088 0.176911 -0.186692 -0.053483
4.54221 3.00536 4.30802 0.023058 -0.020712 0.027932
4.37908 3.64859 11.25595 -0.319216 -0.213030 1.104215
2.17953 4.23884 4.54967 -0.031080 0.020183 0.035858
1.89898 3.82317 12.07927 -0.026924 0.014902 -0.001433
2.61437 0.67973 8.34246 0.025535 0.006043 -0.009862
1.66566 0.97196 14.84421 -0.013280 0.012254 0.003765
0.14587 1.40510 7.86997 -0.022886 0.043650 -0.024218
8.76383 2.21444 15.40239 -0.026013 -0.072784 0.036993
0.50422 5.06543 2.56555 -0.009909 -0.023604 0.035375
0.70019 5.13127 10.09890 -0.031146 -0.030628 -0.108879
3.01372 7.22692 6.27937 -0.018838 0.028251 0.019887
3.67395 6.76446 13.27860 0.310589 0.043291 -0.148521
1.62495 7.42631 2.49397 -0.003135 0.013638 0.035788
1.41295 7.57902 9.65045 -0.003640 0.053008 0.080041
4.11904 9.66390 6.28095 0.016696 -0.025342 0.031142
3.72146 9.22549 13.88873 0.004249 -0.021311 0.008518
4.65346 7.88220 4.34334 0.004439 0.002494 0.049875
4.29527 8.47503 11.32583 0.125017 0.044292 0.098659
2.28483 9.10589 4.49745 -0.008912 0.023756 0.046715
1.84520 8.47228 12.16639 0.005487 0.013790 -0.004953
2.70932 5.62120 8.39230 0.028162 -0.005517 -0.008809
0.28928 6.25397 7.65583 0.021818 0.041375 -0.011299
8.80216 5.14979 15.92504 0.249951 0.019384 -0.030754
5.44639 9.62071 2.44385 0.012253 -0.009739 0.022295
5.61767 0.77722 10.33867 0.075390 -0.040380 0.155193
7.97471 1.89447 6.00429 -0.023679 0.027724 0.041762
7.62288 1.90565 13.00969 -0.064029 0.050548 -0.009890
6.34801 2.30285 2.53202 -0.008383 0.023061 0.013596
6.42905 3.15906 9.60564 0.020876 0.013236 0.222120
8.57541 4.33030 6.63846 -0.001774 -0.070119 -0.011034
8.99228 4.14326 13.69929 -0.034717 -0.015369 0.013781
9.51125 3.20418 4.35044 0.048649 -0.033345 0.015443
9.23197 3.17664 11.40757 0.862486 -0.352218 -1.828387
6.98892 3.94465 4.55318 -0.034342 0.011657 0.032240
6.87125 4.20988 12.05854 0.009476 -0.035855 0.030318
7.40342 0.94527 8.42530 -0.082653 0.036785 0.061880
6.60709 0.85116 15.35499 0.027465 -0.062750 -0.006315
4.96203 1.80721 7.91209 0.062805 0.034995 0.079776
4.05023 1.48313 15.62606 -0.082612 -0.067098 -0.013751
5.40968 4.76017 2.47214 -0.004957 -0.013740 0.012952
5.73776 5.63740 10.25831 -0.187664 -0.011747 -0.256646
8.05972 6.77422 5.88577 -0.024280 0.025439 0.027772
8.21072 7.01650 13.74757 0.051124 0.009464 -0.083400
6.38811 7.16573 2.51412 0.010247 0.026509 0.030066
6.32802 8.09003 9.62254 -0.031884 0.055563 -0.113007
8.67762 9.19980 6.59199 0.015953 -0.028179 0.022993
8.69708 9.53344 13.88801 0.002359 0.007487 0.006607
9.60857 8.12801 4.27951 0.055808 -0.029706 0.033761
9.13644 8.06934 11.38142 -0.539113 0.335349 1.569626
7.09130 8.85802 4.48491 -0.043762 0.034678 0.015018
6.77100 8.80809 12.15943 0.013371 -0.001382 0.010320
7.57312 6.05641 8.42412 -0.014318 -0.022225 0.003447
5.07824 6.63542 7.82530 -0.003961 -0.000323 -0.035217
5.79544 3.13961 14.39631 0.183811 -0.094014 -0.643591
8.26320 7.57403 16.43017 0.045113 0.007763 0.087581
1.14888 3.61445 15.75509 -0.037904 -0.003718 -0.015605
1.42485 6.19874 14.19005 -1.276976 -0.465424 1.350429
6.07925 5.89470 18.17832 -0.398708 -0.006175 0.066381
3.72947 6.55624 19.67939 -0.503650 2.647651 -5.670795
6.18401 5.94648 15.34276 0.150232 0.169706 -0.437564
3.45641 5.89105 16.20568 1.803550 -1.360166 1.464281
5.74804 3.27895 17.10571 -0.183296 0.173802 0.048335
1.01457 1.08720 2.51273 0.003118 -0.014899 -0.013716
1.95561 2.89726 1.69930 0.008958 -0.011694 -0.007568
0.94430 5.95974 2.56649 0.012284 0.012448 -0.016889
2.05611 7.67500 1.65991 0.005905 -0.023417 -0.006428
5.78154 0.81310 2.53094 0.001485 -0.016268 -0.028358
6.72424 2.56837 1.67683 -0.002299 -0.008680 0.001814
5.78417 5.68236 2.53731 0.011005 0.019451 -0.019111
6.77772 7.41845 1.66098 -0.002445 -0.024211 -0.003718
5.94740 2.69212 13.53280 -0.066789 0.204774 0.402985
0.99851 0.39296 14.42741 0.007001 -0.011622 -0.004139
7.90043 8.46204 16.27568 -0.006578 0.051678 0.004649
1.44542 2.67775 15.67005 0.012534 0.022234 -0.022374
0.84420 5.90964 14.95877 0.727250 0.559275 -0.984314
6.91715 6.38678 18.03849 -0.304810 0.033413 -0.043702
4.63344 6.47804 19.01888 -2.706103 0.283137 2.267827
2.97229 7.22039 18.84791 3.293908 -2.902558 3.617955
5.93247 5.30890 14.49461 -0.006309 -0.058907 -0.290072
3.43880 6.92410 16.57458 -0.080823 0.061990 0.195057
5.10673 2.96053 17.93758 -0.066147 -0.072135 0.159782
5.62584 6.88263 15.20475 -0.100918 0.110260 -0.057207
2.78605 5.23831 16.79487 -0.327510 0.452989 -0.142471
6.78771 3.21915 17.47702 -0.077257 0.159437 0.021973
-----------------------------------------------------------------------------------
total drift: 0.136077 0.132706 0.056801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -867.5220839768 eV
energy without entropy= -867.5336982681 energy(sigma->0) = -867.52595541
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 4.9 %
volume of typ 3: 0.3 %
volume of typ 4: 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 0.630 0.989 0.508 2.127
4 0.627 0.982 0.503 2.113
5 0.623 0.998 0.533 2.154
6 0.619 0.975 0.509 2.103
7 0.623 0.985 0.516 2.124
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.656 0.974 0.422 2.052
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.974 0.508 2.102
14 0.623 0.984 0.515 2.122
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.623 0.954 0.476 2.054
18 0.629 0.982 0.501 2.112
19 0.624 0.991 0.523 2.137
20 0.617 0.981 0.519 2.118
21 0.635 1.027 0.554 2.216
22 0.619 0.988 0.526 2.133
23 0.621 0.989 0.524 2.133
24 0.655 0.940 0.393 1.988
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.900 0.439 1.941
29 0.627 0.973 0.490 2.090
30 0.659 0.963 0.406 2.027
31 0.680 0.896 0.214 1.790
32 1.239 2.972 0.009 4.220
33 1.232 3.000 0.005 4.237
34 1.235 2.987 0.006 4.228
35 1.236 2.988 0.006 4.230
36 1.238 2.973 0.010 4.220
37 1.234 3.001 0.005 4.240
38 1.233 2.996 0.005 4.233
39 1.240 2.998 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.235 2.985 0.005 4.225
42 1.234 2.991 0.005 4.230
43 1.238 3.019 0.006 4.263
44 1.235 2.991 0.006 4.232
45 1.238 2.972 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.237 2.965 0.006 4.208
48 1.239 2.971 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.235 2.988 0.006 4.228
51 1.237 2.992 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.239 2.991 0.006 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.235 2.990 0.006 4.231
61 1.233 3.000 0.005 4.239
62 1.241 2.954 0.006 4.200
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.236
66 1.243 2.983 0.007 4.233
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 1.242 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.231 3.023 0.005 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.244 2.941 0.007 4.192
77 1.231 3.005 0.005 4.241
78 1.241 2.975 0.007 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.232 2.968 0.005 4.204
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 1.235 2.949 0.005 4.189
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 2.977 0.004 4.210
91 1.231 3.008 0.005 4.244
92 1.231 3.007 0.005 4.242
93 1.251 2.968 0.011 4.230
94 1.245 2.949 0.011 4.205
95 1.246 2.956 0.011 4.213
96 1.253 2.932 0.011 4.196
97 1.241 2.943 0.010 4.194
98 1.279 2.719 0.007 4.004
99 0.681 1.540 0.015 2.236
100 0.671 1.433 0.013 2.117
101 0.670 1.478 0.013 2.161
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.149 0.006 0.000 0.156
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.146 0.006 0.000 0.152
114 0.145 0.005 0.000 0.151
115 0.148 0.006 0.000 0.154
116 0.121 0.003 0.000 0.124
117 0.104 0.001 0.000 0.105
118 0.159 0.002 0.000 0.162
119 0.161 0.002 0.000 0.163
120 0.159 0.002 0.000 0.162
121 0.160 0.002 0.000 0.163
122 0.158 0.002 0.000 0.160
123 0.158 0.002 0.000 0.160
--------------------------------------------------
tot 107.55 234.56 15.70 357.80
total amount of memory used by VASP MPI-rank0 341578. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12428. kBytes
fftplans : 19807. kBytes
grid : 51167. kBytes
one-center: 377. kBytes
wavefun : 227799. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 367.243
User time (sec): 343.043
System time (sec): 24.199
Elapsed time (sec): 368.720
Maximum memory used (kb): 947608.
Average memory used (kb): N/A
Minor page faults: 175961
Major page faults: 4
Voluntary context switches: 6816