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 0.127 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.337 0.102 0.614- 55 1.61 78 1.63 35 1.64 45 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.347 0.356 0.536- 43 1.60 39 1.63 35 1.63 41 1.64
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 92 1.62 38 1.62 50 1.63 60 1.63
10 0.293 0.599 0.611- 96 1.60 51 1.64 39 1.65 100 1.81
11 0.113 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.871 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.848 0.540- 51 1.61 57 1.62 59 1.63 55 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.816 0.117 0.616- 66 1.64 76 1.64 86 1.65 47 1.66
18 0.596 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.846 0.346 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.347 0.536- 72 1.58 70 1.62 74 1.62 66 1.63
22 0.631 0.678 0.385- 91 1.61 92 1.62 80 1.62 84 1.62
23 0.875 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.809 0.661 0.655- 94 1.64 62 1.67 82 1.68 99 1.84
25 0.603 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.854 0.545- 90 1.64 82 1.66 88 1.68 86 1.70
29 0.959 0.385 0.651- 95 1.63 70 1.64 62 1.64 47 1.66
30 0.579 0.220 0.672- 93 1.63 78 1.64 76 1.69 101 1.84
31 0.587 0.517 0.736- 97 1.62 99 1.89 101 1.91
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.030 0.439- 12 1.62 1 1.63
34 0.301 0.242 0.268- 2 1.63 6 1.63
35 0.365 0.197 0.557- 7 1.63 3 1.64
36 0.154 0.270 0.108- 103 0.97 4 1.67
37 0.155 0.278 0.415- 1 1.62 5 1.62
38 0.417 0.491 0.268- 9 1.62 6 1.63
39 0.361 0.450 0.593- 7 1.63 10 1.65
40 0.464 0.310 0.184- 6 1.63 18 1.63
41 0.448 0.376 0.481- 19 1.62 7 1.64
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.193 0.387 0.516- 5 1.59 7 1.60
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.178 0.107 0.636- 111 0.98 3 1.64
46 0.013 0.146 0.336- 16 1.62 1 1.62
47 0.904 0.225 0.657- 17 1.66 29 1.66
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.375 0.699 0.566- 14 1.61 10 1.64
52 0.165 0.764 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.382 0.950 0.594- 3 1.61 14 1.64
56 0.476 0.810 0.186- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.936 0.192- 13 1.62 11 1.63
59 0.188 0.876 0.520- 14 1.63 12 1.64
60 0.276 0.578 0.359- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.897 0.525 0.680- 29 1.64 24 1.67
63 0.557 0.989 0.105- 106 1.00 25 1.61
64 0.575 0.081 0.442- 26 1.62 15 1.63
65 0.817 0.196 0.257- 16 1.62 20 1.62
66 0.781 0.196 0.556- 21 1.63 17 1.64
67 0.650 0.238 0.108- 107 0.97 18 1.67
68 0.658 0.326 0.410- 15 1.63 19 1.63
69 0.878 0.446 0.284- 23 1.62 20 1.62
70 0.923 0.426 0.585- 21 1.62 29 1.64
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.195- 20 1.62 18 1.63
74 0.702 0.432 0.516- 21 1.62 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.682 0.086 0.656- 17 1.64 30 1.69
77 0.507 0.187 0.338- 15 1.62 2 1.62
78 0.424 0.156 0.669- 3 1.63 30 1.64
79 0.553 0.490 0.106- 108 1.00 18 1.61
80 0.587 0.580 0.438- 19 1.62 22 1.62
81 0.825 0.697 0.252- 23 1.62 27 1.63
82 0.830 0.719 0.588- 28 1.66 24 1.68
83 0.654 0.737 0.108- 109 0.97 25 1.66
84 0.648 0.832 0.411- 26 1.62 22 1.62
85 0.889 0.946 0.282- 16 1.62 27 1.63
86 0.893 0.977 0.592- 17 1.65 28 1.70
87 0.984 0.836 0.183- 27 1.62 11 1.62
88 0.936 0.830 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.905 0.519- 28 1.64 26 1.66
91 0.775 0.623 0.360- 22 1.61 23 1.62
92 0.519 0.682 0.334- 22 1.62 9 1.62
93 0.608 0.334 0.623- 110 0.99 30 1.63
94 0.860 0.777 0.701- 112 0.97 24 1.64
95 0.118 0.377 0.672- 113 0.99 29 1.63
96 0.140 0.635 0.592- 114 1.02 10 1.60
97 0.681 0.584 0.786- 115 0.96 31 1.62
98 0.431 0.568 0.811- 116 0.98
99 0.629 0.615 0.668- 118 1.08 121 1.09 24 1.84 31 1.89
100 0.311 0.635 0.686- 119 1.05 122 1.10 10 1.81
101 0.610 0.323 0.737- 120 1.09 123 1.11 30 1.84 31 1.91
102 0.102 0.113 0.108- 32 1.00
103 0.199 0.299 0.073- 36 0.97
104 0.095 0.613 0.110- 48 1.00
105 0.209 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.688 0.265 0.072- 67 0.97
108 0.592 0.585 0.109- 79 1.00
109 0.694 0.763 0.071- 83 0.97
110 0.601 0.304 0.583- 93 0.99
111 0.109 0.048 0.618- 45 0.98
112 0.825 0.870 0.696- 94 0.97
113 0.151 0.281 0.668- 95 0.99
114 0.066 0.574 0.609- 96 1.02
115 0.761 0.635 0.775- 97 0.96
116 0.459 0.664 0.805- 98 0.98
117 0.237 0.712 0.749-
118 0.587 0.558 0.633- 99 1.08
119 0.353 0.731 0.699- 100 1.05
120 0.547 0.288 0.773- 101 1.09
121 0.575 0.712 0.671- 99 1.09
122 0.305 0.548 0.716- 100 1.10
123 0.719 0.307 0.750- 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)
0.127271900 0.129004070 0.386092510
0.372941050 0.122902620 0.307228250
0.337213270 0.102155430 0.613544760
0.099651110 0.396447540 0.149753000
0.092646950 0.380901640 0.462643900
0.350690370 0.369789540 0.228706190
0.347165610 0.355705230 0.536491750
0.128077210 0.630128530 0.382050640
0.378833890 0.623198520 0.306738760
0.293296120 0.598926110 0.611069440
0.112737770 0.894962220 0.146660010
0.087509060 0.874933750 0.463640640
0.358841800 0.870693270 0.228571530
0.345494510 0.848319290 0.540130610
0.624017190 0.172139480 0.386806440
0.868688030 0.097852400 0.308277880
0.816430030 0.117452380 0.615697590
0.595887690 0.367949850 0.148615060
0.599240750 0.423629270 0.461062260
0.846123400 0.346497830 0.229563890
0.835775370 0.346617300 0.536031010
0.631395890 0.677765310 0.385222440
0.875085480 0.603569180 0.305151940
0.808945230 0.660833490 0.655326320
0.603194280 0.868475460 0.147677450
0.589260940 0.923821480 0.463302730
0.856220990 0.849249450 0.226512280
0.840902890 0.853850000 0.545365570
0.958918140 0.385407710 0.650700860
0.579053380 0.219592400 0.672343850
0.587012290 0.517454240 0.735869500
0.070693730 0.016160880 0.103430140
0.080608300 0.029679600 0.438566440
0.300579920 0.241700840 0.268492480
0.365411650 0.197433880 0.557257490
0.153523620 0.269620120 0.107679330
0.155293360 0.277513730 0.415067480
0.417279940 0.490520250 0.267969900
0.361403230 0.450276520 0.593360660
0.464291690 0.309866960 0.184169810
0.447550910 0.375877570 0.480739100
0.221824950 0.436450890 0.194484810
0.193120800 0.387238600 0.516285200
0.266449490 0.071201330 0.356378230
0.178100120 0.107472570 0.636006760
0.013123040 0.145642290 0.336210290
0.903662440 0.225075860 0.656615490
0.049898110 0.521279460 0.109793350
0.070009520 0.528035410 0.431350940
0.307432800 0.743100030 0.268316020
0.375283040 0.698514000 0.566099750
0.164911790 0.763561430 0.106737870
0.143154780 0.779233720 0.412209010
0.420864330 0.993191560 0.268383580
0.382184520 0.950070540 0.593560870
0.475709410 0.810346840 0.185677410
0.438950620 0.871185270 0.483721810
0.232630610 0.935926600 0.192255470
0.188000780 0.875564310 0.519568860
0.276193320 0.578314070 0.358505710
0.027839670 0.643251860 0.327069630
0.896509640 0.525070860 0.679710700
0.557082880 0.988759560 0.104598830
0.574660200 0.081206780 0.441585370
0.816548250 0.195862730 0.256574370
0.781098770 0.195764170 0.555719310
0.649609850 0.237772490 0.108361950
0.657927050 0.325639560 0.410296630
0.878195070 0.445836710 0.283643650
0.922859700 0.425665070 0.584608870
0.974234180 0.330270340 0.185980430
0.945573600 0.327443770 0.487210800
0.715383140 0.406260010 0.194634530
0.701968690 0.431563690 0.515671210
0.757920070 0.098452190 0.359914260
0.681589570 0.085846510 0.655818040
0.507376050 0.186907470 0.338008000
0.423760040 0.156232310 0.668712730
0.553315290 0.489952610 0.105806120
0.586984110 0.579977220 0.438155270
0.825272960 0.696641370 0.251515420
0.830426050 0.718851840 0.588267120
0.653725740 0.736820170 0.107598100
0.647558770 0.831675150 0.411017810
0.888683450 0.945564450 0.281660080
0.892715690 0.976596490 0.592470230
0.984221930 0.835572470 0.182953050
0.935769590 0.829551900 0.486094580
0.725890040 0.910489300 0.191720210
0.693142610 0.904752390 0.519121050
0.775335780 0.622977290 0.359863910
0.519301380 0.682397900 0.334303360
0.607736430 0.334067880 0.622982190
0.859975330 0.777287390 0.701414730
0.117803180 0.376695050 0.671514280
0.139717650 0.635109300 0.591715070
0.680736630 0.583959230 0.785719100
0.431342670 0.567526610 0.810795560
0.628782840 0.614586460 0.668425560
0.311075120 0.635250830 0.686386510
0.610425810 0.322653950 0.736822410
0.102272000 0.113017530 0.107538620
0.198845040 0.298773010 0.072818030
0.095060200 0.613056690 0.109833580
0.209158990 0.789083160 0.071136680
0.591476730 0.084888310 0.108315930
0.688220190 0.265021320 0.071858900
0.591747040 0.584590610 0.108587940
0.693708900 0.762755380 0.071182210
0.601025230 0.304070700 0.582750530
0.109484070 0.048120370 0.618399340
0.824602710 0.869509160 0.696335620
0.151305800 0.281414890 0.667932220
0.065682620 0.573685110 0.608897380
0.761346640 0.634766490 0.774608940
0.459182510 0.663546800 0.805236350
0.237398740 0.712253180 0.748892730
0.587432780 0.557570270 0.632623190
0.352756920 0.730556070 0.698770900
0.547231080 0.287847620 0.772593430
0.574874990 0.712345800 0.670958140
0.304526770 0.548210740 0.716210640
0.718666360 0.307311800 0.749991030
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)
0.12727190 0.12900407 0.38609251
0.37294105 0.12290262 0.30722825
0.33721327 0.10215543 0.61354476
0.09965111 0.39644754 0.14975300
0.09264695 0.38090164 0.46264390
0.35069037 0.36978954 0.22870619
0.34716561 0.35570523 0.53649175
0.12807721 0.63012853 0.38205064
0.37883389 0.62319852 0.30673876
0.29329612 0.59892611 0.61106944
0.11273777 0.89496222 0.14666001
0.08750906 0.87493375 0.46364064
0.35884180 0.87069327 0.22857153
0.34549451 0.84831929 0.54013061
0.62401719 0.17213948 0.38680644
0.86868803 0.09785240 0.30827788
0.81643003 0.11745238 0.61569759
0.59588769 0.36794985 0.14861506
0.59924075 0.42362927 0.46106226
0.84612340 0.34649783 0.22956389
0.83577537 0.34661730 0.53603101
0.63139589 0.67776531 0.38522244
0.87508548 0.60356918 0.30515194
0.80894523 0.66083349 0.65532632
0.60319428 0.86847546 0.14767745
0.58926094 0.92382148 0.46330273
0.85622099 0.84924945 0.22651228
0.84090289 0.85385000 0.54536557
0.95891814 0.38540771 0.65070086
0.57905338 0.21959240 0.67234385
0.58701229 0.51745424 0.73586950
0.07069373 0.01616088 0.10343014
0.08060830 0.02967960 0.43856644
0.30057992 0.24170084 0.26849248
0.36541165 0.19743388 0.55725749
0.15352362 0.26962012 0.10767933
0.15529336 0.27751373 0.41506748
0.41727994 0.49052025 0.26796990
0.36140323 0.45027652 0.59336066
0.46429169 0.30986696 0.18416981
0.44755091 0.37587757 0.48073910
0.22182495 0.43645089 0.19448481
0.19312080 0.38723860 0.51628520
0.26644949 0.07120133 0.35637823
0.17810012 0.10747257 0.63600676
0.01312304 0.14564229 0.33621029
0.90366244 0.22507586 0.65661549
0.04989811 0.52127946 0.10979335
0.07000952 0.52803541 0.43135094
0.30743280 0.74310003 0.26831602
0.37528304 0.69851400 0.56609975
0.16491179 0.76356143 0.10673787
0.14315478 0.77923372 0.41220901
0.42086433 0.99319156 0.26838358
0.38218452 0.95007054 0.59356087
0.47570941 0.81034684 0.18567741
0.43895062 0.87118527 0.48372181
0.23263061 0.93592660 0.19225547
0.18800078 0.87556431 0.51956886
0.27619332 0.57831407 0.35850571
0.02783967 0.64325186 0.32706963
0.89650964 0.52507086 0.67971070
0.55708288 0.98875956 0.10459883
0.57466020 0.08120678 0.44158537
0.81654825 0.19586273 0.25657437
0.78109877 0.19576417 0.55571931
0.64960985 0.23777249 0.10836195
0.65792705 0.32563956 0.41029663
0.87819507 0.44583671 0.28364365
0.92285970 0.42566507 0.58460887
0.97423418 0.33027034 0.18598043
0.94557360 0.32744377 0.48721080
0.71538314 0.40626001 0.19463453
0.70196869 0.43156369 0.51567121
0.75792007 0.09845219 0.35991426
0.68158957 0.08584651 0.65581804
0.50737605 0.18690747 0.33800800
0.42376004 0.15623231 0.66871273
0.55331529 0.48995261 0.10580612
0.58698411 0.57997722 0.43815527
0.82527296 0.69664137 0.25151542
0.83042605 0.71885184 0.58826712
0.65372574 0.73682017 0.10759810
0.64755877 0.83167515 0.41101781
0.88868345 0.94556445 0.28166008
0.89271569 0.97659649 0.59247023
0.98422193 0.83557247 0.18295305
0.93576959 0.82955190 0.48609458
0.72589004 0.91048930 0.19172021
0.69314261 0.90475239 0.51912105
0.77533578 0.62297729 0.35986391
0.51930138 0.68239790 0.33430336
0.60773643 0.33406788 0.62298219
0.85997533 0.77728739 0.70141473
0.11780318 0.37669505 0.67151428
0.13971765 0.63510930 0.59171507
0.68073663 0.58395923 0.78571910
0.43134267 0.56752661 0.81079556
0.62878284 0.61458646 0.66842556
0.31107512 0.63525083 0.68638651
0.61042581 0.32265395 0.73682241
0.10227200 0.11301753 0.10753862
0.19884504 0.29877301 0.07281803
0.09506020 0.61305669 0.10983358
0.20915899 0.78908316 0.07113668
0.59147673 0.08488831 0.10831593
0.68822019 0.26502132 0.07185890
0.59174704 0.58459061 0.10858794
0.69370890 0.76275538 0.07118221
0.60102523 0.30407070 0.58275053
0.10948407 0.04812037 0.61839934
0.82460271 0.86950916 0.69633562
0.15130580 0.28141489 0.66793222
0.06568262 0.57368511 0.60889738
0.76134664 0.63476649 0.77460894
0.45918251 0.66354680 0.80523635
0.23739874 0.71225318 0.74889273
0.58743278 0.55757027 0.63262319
0.35275692 0.73055607 0.69877090
0.54723108 0.28784762 0.77259343
0.57487499 0.71234580 0.67095814
0.30452677 0.54821074 0.71621064
0.71866636 0.30731180 0.74999103
position of ions in cartesian coordinates (Angst):
1.24017812 1.25705694 9.04525177
3.63405693 1.19760246 7.19764513
3.28591401 0.99543520 14.37393030
0.97103230 3.86311169 3.50836536
0.90278153 3.71162747 10.83867324
3.41723919 3.60334761 5.35805543
3.38289280 3.46610559 12.56875704
1.24802532 6.14017404 8.95056014
3.69147865 6.07264580 7.18617751
2.85797125 5.83612767 14.31593930
1.09855291 8.72079826 3.43590378
0.85271628 8.52563444 10.86202455
3.49666933 8.48431384 5.35490066
3.36660906 8.26629462 12.65400709
6.08062318 1.67738218 9.06197750
8.46477414 0.95350510 7.22223552
7.95555547 1.14449358 14.42436612
5.80652034 3.58542108 3.48170607
5.83919363 4.12797917 10.80161909
8.24489717 3.37638573 5.37814935
8.14406265 3.37754989 12.55796297
6.15252360 6.60436207 9.02486805
8.52711294 5.88137123 7.14900200
7.88262118 6.43937299 15.35277532
5.87771809 8.46270279 3.45974004
5.74194716 9.00201212 10.85410810
8.34329132 8.27535840 5.30665721
8.19402685 8.32018763 12.77665006
9.34400521 3.75553606 15.24441152
5.64248143 2.13977862 15.75145657
5.72003560 5.04223970 17.23971517
0.68886233 0.15747679 2.42312822
0.78547307 0.28920752 10.27459422
2.92894693 2.35521033 6.29015590
3.56068805 1.92385891 13.05525015
1.49598328 2.62726473 2.52267689
1.51322819 2.70418259 9.72406810
4.06610926 4.77978628 6.27791307
3.52162872 4.38763850 13.90106367
4.52420680 3.01944282 4.31467137
4.36107928 3.66267132 11.26260180
2.16153330 4.25291714 4.55632789
1.88183087 3.77337683 12.09536445
2.59636909 0.69380854 8.34911513
1.73546456 1.04724711 14.90016285
0.12787510 1.41918508 7.87662709
8.80557599 2.19321120 15.38297758
0.48622315 5.07951387 2.57220347
0.68219517 5.14534601 10.10555179
2.99572358 7.24100448 6.28602186
3.65687803 6.80654394 13.26240379
1.60695325 7.44038691 2.50062066
1.39494599 7.59310272 9.65710078
4.10103671 9.67797638 6.28760463
3.72412826 9.25779136 13.90575412
4.63546472 7.89627892 4.34999094
4.27727531 8.48910805 11.33247977
2.26682711 9.11996829 4.50409963
1.83193976 8.53177882 12.17229299
2.69131609 5.63527736 8.39895705
0.27127865 6.26805196 7.66248263
8.73587682 5.11645848 15.92404477
5.42839385 9.63478956 2.45050792
5.59967288 0.79130485 10.34532074
7.95670744 1.90854912 6.01094224
7.61127637 1.90758872 13.01921416
6.33000625 2.31693123 2.53866909
6.41105171 3.17313608 9.61229815
8.55741378 4.34437557 6.64511267
8.99264023 4.14781665 13.69602953
9.49324960 3.21825988 4.35709000
9.21397174 3.19071688 11.41421871
6.97092224 3.95872754 4.55983549
6.84020755 4.20529470 12.08098009
7.38541570 0.95934964 8.43195611
6.64162688 0.83651586 15.36429518
4.94403459 1.82128620 7.91874326
4.12925343 1.52237762 15.66638785
5.39168125 4.77425502 2.47879192
5.71976100 5.65148362 10.26496146
8.04172381 6.78829643 5.89242277
8.09193717 7.00472236 13.78173384
6.37011280 7.17981152 2.52077386
6.31001987 8.10410880 9.62919373
8.65961592 9.21388258 6.59864222
8.69890735 9.51626871 13.88020296
9.59057344 8.14208553 4.28616551
9.11843833 8.08341917 11.38806827
7.07330483 8.87209910 4.49155973
6.75420340 8.81619681 12.16180184
7.55511995 6.07049007 8.43077653
5.06023882 6.64950350 7.83195214
5.92197825 3.25526432 14.59502739
8.37987481 7.57413706 16.43251984
1.14791188 3.67063711 15.73202167
1.36145349 6.18870825 13.86251131
6.63331556 5.69028560 18.40757564
4.20314101 5.53016090 18.99505893
6.12706120 5.98872713 15.65966012
3.03121551 6.19008737 16.08044351
5.94818443 3.14404334 17.26203964
0.99657110 1.10127898 2.51938038
1.93760970 2.91133982 1.70595751
0.92629701 5.97382057 2.57314597
2.03811213 7.68907882 1.66656738
5.76353853 0.82717886 2.53759095
6.70623776 2.58245255 1.68348731
5.76617252 5.69643797 2.54396351
6.75972151 7.43253250 1.66763404
5.85658217 2.96296220 13.65249294
1.06684781 0.46890028 14.48766185
8.03519268 8.47277550 16.31352808
1.47437213 2.74219674 15.64810231
0.64003247 5.59017129 14.26505297
7.41880529 6.18536780 18.14729037
4.47442132 6.46581235 18.86481953
2.31328929 6.94042291 17.54481923
5.72413299 5.43314313 14.82089366
3.43737631 7.11877212 16.37058104
5.33239476 2.80487932 18.10007165
5.60176586 6.94132543 15.71899260
2.96740630 5.34194088 16.77915369
7.00291499 2.99454452 17.57054985
--------------------------------------------------------------------------------------------------------
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 341579. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12429. 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 1034 (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 : 2920
total energy-change (2. order) : 0.4089273E+04 (-0.2368479E+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 = 42737.24374294
-Hartree energ DENC = -72199.10289297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.32711739
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.03421423
eigenvalues EBANDS = -1915.01856028
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4089.27272826 eV
energy without entropy = 4089.30694249 energy(sigma->0) = 4089.28413300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.4551724E+04 (-0.4445800E+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 = 42737.24374294
-Hartree energ DENC = -72199.10289297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.32711739
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01246660
eigenvalues EBANDS = -6466.78972842
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.45175905 eV
energy without entropy = -462.46422565 energy(sigma->0) = -462.45591459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.5016389E+03 (-0.4990903E+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 = 42737.24374294
-Hartree energ DENC = -72199.10289297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.32711739
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01163272
eigenvalues EBANDS = -6968.42783105
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.09069556 eV
energy without entropy = -964.10232828 energy(sigma->0) = -964.09457314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1207863E+02 (-0.1203795E+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 = 42737.24374294
-Hartree energ DENC = -72199.10289297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.32711739
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01162680
eigenvalues EBANDS = -6980.50645357
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.16932401 eV
energy without entropy = -976.18095081 energy(sigma->0) = -976.17319961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.3985738E+00 (-0.3980297E+00)
number of electron 559.9999764 magnetization
augmentation part 49.9449157 magnetization
Broyden mixing:
rms(total) = 0.81092E+01 rms(broyden)= 0.81037E+01
rms(prec ) = 0.84346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -72199.10289297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.32711739
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01162654
eigenvalues EBANDS = -6980.90502715
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.56789784 eV
energy without entropy = -976.57952438 energy(sigma->0) = -976.57177335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1109797E+03 (-0.4712803E+02)
number of electron 559.9999814 magnetization
augmentation part 40.4026431 magnetization
Broyden mixing:
rms(total) = 0.37867E+01 rms(broyden)= 0.37842E+01
rms(prec ) = 0.38248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
1.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73495.37950695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1767.66584410
PAW double counting = 44963.40256440 -44562.60324451
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5633.80943674
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -865.58817858 eV
energy without entropy = -865.59977463 energy(sigma->0) = -865.59204393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.1053812E+01 (-0.1628541E+01)
number of electron 559.9999811 magnetization
augmentation part 39.8916321 magnetization
Broyden mixing:
rms(total) = 0.15105E+01 rms(broyden)= 0.15102E+01
rms(prec ) = 0.15437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
1.1585 1.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73684.65670537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1778.46760699
PAW double counting = 63999.93818603 -63598.69043268
entropy T*S EENTRO = 0.02256513
eigenvalues EBANDS = -5454.73959201
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -864.53436683 eV
energy without entropy = -864.55693196 energy(sigma->0) = -864.54188854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.4592425E+00 (-0.3059039E+00)
number of electron 559.9999814 magnetization
augmentation part 39.9122090 magnetization
Broyden mixing:
rms(total) = 0.71704E+00 rms(broyden)= 0.71673E+00
rms(prec ) = 0.74456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
1.9031 1.1652 0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73786.97503154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1783.58640962
PAW double counting = 74031.58987836 -73630.58740119
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -5356.82458109
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -864.07512436 eV
energy without entropy = -864.08672077 energy(sigma->0) = -864.07898983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1530003E+00 (-0.1069242E+00)
number of electron 559.9999811 magnetization
augmentation part 40.0265521 magnetization
Broyden mixing:
rms(total) = 0.28781E+00 rms(broyden)= 0.28724E+00
rms(prec ) = 0.30779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
2.4753 1.0914 1.0914 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73858.72226771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1786.85399607
PAW double counting = 79080.53919979 -78679.69555101
entropy T*S EENTRO = 0.02531202
eigenvalues EBANDS = -5288.04681824
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.92212402 eV
energy without entropy = -863.94743604 energy(sigma->0) = -863.93056136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.7999400E-01 (-0.5779419E-01)
number of electron 559.9999812 magnetization
augmentation part 39.9454483 magnetization
Broyden mixing:
rms(total) = 0.79289E-01 rms(broyden)= 0.79186E-01
rms(prec ) = 0.91154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
2.4986 1.3296 1.0147 0.9306 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73915.43712466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.69151201
PAW double counting = 81857.25212923 -81456.62267820
entropy T*S EENTRO = 0.01162965
eigenvalues EBANDS = -5233.86160311
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.84213002 eV
energy without entropy = -863.85375967 energy(sigma->0) = -863.84600657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.2434976E-02 (-0.6699876E-02)
number of electron 559.9999813 magnetization
augmentation part 39.9145465 magnetization
Broyden mixing:
rms(total) = 0.54545E-01 rms(broyden)= 0.54497E-01
rms(prec ) = 0.64081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
2.4875 1.9831 1.0191 1.0191 0.7269 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73932.72350814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.10436033
PAW double counting = 81648.47243592 -81247.80859502
entropy T*S EENTRO = 0.01159918
eigenvalues EBANDS = -5217.02486234
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.84456499 eV
energy without entropy = -863.85616417 energy(sigma->0) = -863.84843138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.7211936E-03 (-0.1085462E-02)
number of electron 559.9999813 magnetization
augmentation part 39.9224729 magnetization
Broyden mixing:
rms(total) = 0.18560E-01 rms(broyden)= 0.18550E-01
rms(prec ) = 0.29490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
2.5461 2.5461 1.0836 1.0836 0.9234 0.7402 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73947.82495020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.26681644
PAW double counting = 81288.54433517 -80887.79533845
entropy T*S EENTRO = 0.01160319
eigenvalues EBANDS = -5202.17031503
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.84384380 eV
energy without entropy = -863.85544699 energy(sigma->0) = -863.84771153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.1922048E-02 (-0.4835136E-03)
number of electron 559.9999813 magnetization
augmentation part 39.9236379 magnetization
Broyden mixing:
rms(total) = 0.12263E-01 rms(broyden)= 0.12256E-01
rms(prec ) = 0.19936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
2.8545 2.5366 1.2006 1.2006 1.0667 1.0667 0.7209 0.7209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73960.33243602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.39346016
PAW double counting = 81134.67865337 -80733.89220168
entropy T*S EENTRO = 0.01160365
eigenvalues EBANDS = -5189.82885039
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.84576585 eV
energy without entropy = -863.85736950 energy(sigma->0) = -863.84963373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.4970867E-02 (-0.3417590E-03)
number of electron 559.9999813 magnetization
augmentation part 39.9226997 magnetization
Broyden mixing:
rms(total) = 0.82631E-02 rms(broyden)= 0.82540E-02
rms(prec ) = 0.12721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
3.1058 2.4017 2.4017 1.0737 1.0737 1.0490 1.0490 0.7245 0.7245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73971.28689308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.47101189
PAW double counting = 81126.46880537 -80725.67217494
entropy T*S EENTRO = 0.01160296
eigenvalues EBANDS = -5178.96709399
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.85073671 eV
energy without entropy = -863.86233968 energy(sigma->0) = -863.85460437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.5280691E-02 (-0.1372955E-03)
number of electron 559.9999813 magnetization
augmentation part 39.9227870 magnetization
Broyden mixing:
rms(total) = 0.46089E-02 rms(broyden)= 0.46012E-02
rms(prec ) = 0.69320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
4.1123 2.5853 2.4163 1.1647 1.1647 1.0346 1.0346 0.9132 0.7232 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73979.55234533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.50654966
PAW double counting = 81182.37780917 -80781.58370607
entropy T*S EENTRO = 0.01160613
eigenvalues EBANDS = -5170.73993603
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.85601741 eV
energy without entropy = -863.86762354 energy(sigma->0) = -863.85988612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.2906035E-02 (-0.6505189E-04)
number of electron 559.9999813 magnetization
augmentation part 39.9220950 magnetization
Broyden mixing:
rms(total) = 0.31865E-02 rms(broyden)= 0.31838E-02
rms(prec ) = 0.43280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
4.6158 2.4916 2.4916 0.7255 0.7255 1.2189 1.2189 1.0406 1.0406 1.0708
1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73984.03138856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.51786521
PAW double counting = 81185.01672829 -80784.22150594
entropy T*S EENTRO = 0.01160537
eigenvalues EBANDS = -5166.27623289
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.85892344 eV
energy without entropy = -863.87052881 energy(sigma->0) = -863.86279190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.1506421E-02 (-0.8669283E-05)
number of electron 559.9999813 magnetization
augmentation part 39.9219162 magnetization
Broyden mixing:
rms(total) = 0.17785E-02 rms(broyden)= 0.17774E-02
rms(prec ) = 0.25866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
5.6977 2.8056 2.4978 1.9469 1.1067 1.1067 0.7245 0.7245 1.0909 1.0909
1.0164 1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73985.83434798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.51976103
PAW double counting = 81191.06973362 -80790.27455381
entropy T*S EENTRO = 0.01160577
eigenvalues EBANDS = -5164.47663356
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.86042986 eV
energy without entropy = -863.87203563 energy(sigma->0) = -863.86429845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.1201252E-02 (-0.8135198E-05)
number of electron 559.9999813 magnetization
augmentation part 39.9218805 magnetization
Broyden mixing:
rms(total) = 0.12080E-02 rms(broyden)= 0.12071E-02
rms(prec ) = 0.15674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
6.2336 2.8232 2.4755 2.0790 1.0676 1.0676 1.3097 0.7251 0.7251 1.0888
1.0888 1.0708 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73987.31253764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.51583791
PAW double counting = 81196.58147054 -80795.78678739
entropy T*S EENTRO = 0.01160576
eigenvalues EBANDS = -5162.99522536
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.86163111 eV
energy without entropy = -863.87323687 energy(sigma->0) = -863.86549970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.3178186E-03 (-0.2748331E-05)
number of electron 559.9999813 magnetization
augmentation part 39.9219642 magnetization
Broyden mixing:
rms(total) = 0.72727E-03 rms(broyden)= 0.72665E-03
rms(prec ) = 0.99444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
6.5043 3.0520 2.4768 2.2215 1.0931 1.0931 1.2195 1.2195 1.1047 0.9701
0.9701 0.7257 0.7257 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73987.63721112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.51536333
PAW double counting = 81193.64162167 -80792.84703760
entropy T*S EENTRO = 0.01160604
eigenvalues EBANDS = -5162.67029632
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.86194893 eV
energy without entropy = -863.87355497 energy(sigma->0) = -863.86581761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2091310E-03 (-0.8164100E-06)
number of electron 559.9999813 magnetization
augmentation part 39.9220285 magnetization
Broyden mixing:
rms(total) = 0.44267E-03 rms(broyden)= 0.44219E-03
rms(prec ) = 0.61112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8099
7.0825 3.4180 2.4706 2.4706 1.8876 1.0332 1.0332 1.1641 1.1641 0.7248
0.7248 1.0511 1.0511 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73987.87011711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.51465726
PAW double counting = 81192.89966141 -80792.10526844
entropy T*S EENTRO = 0.01160632
eigenvalues EBANDS = -5162.43670257
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.86215806 eV
energy without entropy = -863.87376439 energy(sigma->0) = -863.86602684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1234279E-03 (-0.9287661E-06)
number of electron 559.9999813 magnetization
augmentation part 39.9220402 magnetization
Broyden mixing:
rms(total) = 0.33186E-03 rms(broyden)= 0.33160E-03
rms(prec ) = 0.39415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
7.3818 3.9385 2.5584 2.5584 2.0269 1.1119 1.1119 1.2747 1.0511 1.0511
0.7248 0.7248 1.0674 1.0674 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73988.07228804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.51545135
PAW double counting = 81190.95853050 -80790.16403158
entropy T*S EENTRO = 0.01160643
eigenvalues EBANDS = -5162.23555522
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.86228149 eV
energy without entropy = -863.87388792 energy(sigma->0) = -863.86615030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2198257E-04 (-0.4139765E-06)
number of electron 559.9999813 magnetization
augmentation part 39.9219928 magnetization
Broyden mixing:
rms(total) = 0.17087E-03 rms(broyden)= 0.17061E-03
rms(prec ) = 0.20059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8140
7.4072 4.2505 2.7395 2.5355 2.1085 1.1344 1.1344 1.2677 1.0997 1.0997
0.9977 0.9977 0.9330 0.9330 0.7250 0.7250 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73988.12964847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.51610250
PAW double counting = 81190.71250447 -80789.91795012
entropy T*S EENTRO = 0.01160640
eigenvalues EBANDS = -5162.17892332
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.86230347 eV
energy without entropy = -863.87390987 energy(sigma->0) = -863.86617227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3875670E-05 (-0.1855282E-06)
number of electron 559.9999813 magnetization
augmentation part 39.9219928 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42737.24374294
-Hartree energ DENC = -73988.14019340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.51628126
PAW double counting = 81190.49520283 -80789.70054277
entropy T*S EENTRO = 0.01160639
eigenvalues EBANDS = -5162.16866672
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.86230735 eV
energy without entropy = -863.87391374 energy(sigma->0) = -863.86617615
--------------------------------------------------------------------------------------------------------
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 -90.2834 2 -90.2720 3 -90.4453 4 -89.8781 5 -90.3264
6 -90.1784 7 -90.4823 8 -90.2992 9 -90.2545 10 -89.4114
11 -89.8567 12 -90.3716 13 -90.1675 14 -90.2050 15 -90.4224
16 -90.2431 17 -90.8853 18 -89.8848 19 -90.5320 20 -90.1469
21 -90.4369 22 -90.2615 23 -90.1807 24 -90.1517 25 -89.8716
26 -90.4736 27 -90.1417 28 -91.0623 29 -90.5581 30 -90.0849
31 -89.7909 32 -75.3619 33 -76.2158 34 -76.1193 35 -76.4784
36 -76.3632 37 -76.1647 38 -76.1276 39 -76.0775 40 -75.9977
41 -76.5996 42 -76.0130 43 -76.3897 44 -76.1748 45 -76.6513
46 -76.1635 47 -76.6370 48 -75.3775 49 -76.2706 50 -76.0883
51 -75.8275 52 -76.3375 53 -76.2750 54 -76.1242 55 -76.3234
56 -75.9904 57 -76.2556 58 -75.9945 59 -76.2147 60 -76.1894
61 -76.1286 62 -76.3498 63 -75.3861 64 -76.3989 65 -76.0913
66 -76.5828 67 -76.4093 68 -76.4673 69 -76.1016 70 -76.4979
71 -76.0106 72 -76.3222 73 -75.9940 74 -76.6913 75 -76.2333
76 -76.4743 77 -76.2676 78 -76.4629 79 -75.3892 80 -76.2109
81 -76.0663 82 -76.3376 83 -76.3912 84 -76.1912 85 -76.1233
86 -76.7140 87 -75.9903 88 -76.4237 89 -75.9786 90 -76.2902
91 -76.1979 92 -76.2008 93 -76.2876 94 -76.1181 95 -76.1660
96 -75.5745 97 -75.4695 98 -73.7479 99 -53.5522 100 -53.7689
101 -53.9737 102 -38.8465 103 -40.5623 104 -38.8736 105 -40.5275
106 -38.8546 107 -40.6028 108 -38.8650 109 -40.5826 110 -40.4606
111 -40.6796 112 -40.4260 113 -39.9060 114 -39.5253 115 -39.7447
116 -37.9148 117 -36.3712 118 -37.4907 119 -37.8308 120 -37.7501
121 -37.7043 122 -37.0565 123 -37.8840
E-fermi : -0.0644 XC(G=0): -6.2892 alpha+bet : -6.0061
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2278 2.00000
2 -21.8693 2.00000
3 -21.7581 2.00000
4 -21.6641 2.00000
5 -21.6116 2.00000
6 -21.5339 2.00000
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10 -21.3242 2.00000
11 -21.3067 2.00000
12 -21.2229 2.00000
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14 -21.1379 2.00000
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22 -20.7456 2.00000
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91 -9.3551 2.00000
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93 -8.9706 2.00000
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98 -8.7373 2.00000
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100 -8.5632 2.00000
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103 -8.4765 2.00000
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105 -8.3037 2.00000
106 -8.2166 2.00000
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109 -8.0648 2.00000
110 -8.0354 2.00000
111 -8.0230 2.00000
112 -7.9773 2.00000
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116 -7.9052 2.00000
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120 -7.8063 2.00000
121 -7.7981 2.00000
122 -7.7422 2.00000
123 -7.6921 2.00000
124 -7.6861 2.00000
125 -7.6662 2.00000
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128 -7.5934 2.00000
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155 -5.4578 2.00000
156 -5.4328 2.00000
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160 -5.3391 2.00000
161 -5.3165 2.00000
162 -5.3091 2.00000
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166 -5.1863 2.00000
167 -5.1675 2.00000
168 -5.1244 2.00000
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176 -4.8939 2.00000
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179 -4.8211 2.00000
180 -4.8086 2.00000
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183 -4.7597 2.00000
184 -4.7035 2.00000
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186 -4.6703 2.00000
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188 -4.6063 2.00000
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190 -4.5550 2.00000
191 -4.5442 2.00000
192 -4.5257 2.00000
193 -4.4855 2.00000
194 -4.4771 2.00000
195 -4.4634 2.00000
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198 -4.3859 2.00000
199 -4.3594 2.00000
200 -4.3439 2.00000
201 -4.3269 2.00000
202 -4.3025 2.00000
203 -4.2987 2.00000
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205 -4.2431 2.00000
206 -4.2138 2.00000
207 -4.1990 2.00000
208 -4.1436 2.00000
209 -4.1346 2.00000
210 -4.0831 2.00000
211 -4.0733 2.00000
212 -4.0352 2.00000
213 -4.0200 2.00000
214 -4.0129 2.00000
215 -3.9660 2.00000
216 -3.9286 2.00000
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218 -3.8882 2.00000
219 -3.8755 2.00000
220 -3.8599 2.00000
221 -3.8406 2.00000
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224 -3.7737 2.00000
225 -3.7667 2.00000
226 -3.7631 2.00000
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230 -3.6663 2.00000
231 -3.6584 2.00000
232 -3.6295 2.00000
233 -3.5955 2.00000
234 -3.5699 2.00000
235 -3.5318 2.00000
236 -3.5183 2.00000
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239 -3.4881 2.00000
240 -3.4631 2.00000
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242 -3.3866 2.00000
243 -3.3513 2.00000
244 -3.3456 2.00000
245 -3.3275 2.00000
246 -3.3127 2.00000
247 -3.2750 2.00000
248 -3.2459 2.00000
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250 -3.1944 2.00000
251 -3.1843 2.00000
252 -3.1753 2.00000
253 -3.1386 2.00000
254 -3.1266 2.00000
255 -3.0994 2.00000
256 -3.0801 2.00000
257 -3.0379 2.00000
258 -3.0256 2.00000
259 -2.9952 2.00000
260 -2.9770 2.00000
261 -2.9687 2.00000
262 -2.9390 2.00000
263 -2.9131 2.00000
264 -2.9019 2.00000
265 -2.8907 2.00000
266 -2.8447 2.00000
267 -2.8199 2.00000
268 -2.8109 2.00000
269 -2.7829 2.00000
270 -2.6962 2.00000
271 -2.6669 2.00000
272 -2.6193 2.00000
273 -2.6117 2.00000
274 -2.4782 2.00000
275 -2.4521 2.00000
276 -2.4297 2.00000
277 -2.3515 2.00000
278 -1.4463 2.00000
279 -0.7345 2.00002
280 -0.2322 1.99859
281 1.7076 -0.00000
282 2.5746 -0.00000
283 2.9168 -0.00000
284 3.2441 -0.00000
285 3.7319 -0.00000
286 4.2959 -0.00000
287 4.3681 -0.00000
288 4.5202 -0.00000
289 4.5819 -0.00000
290 4.6135 -0.00000
291 4.7106 -0.00000
292 4.8275 -0.00000
293 4.9822 -0.00000
294 5.0646 -0.00000
295 5.1447 -0.00000
296 5.1843 -0.00000
297 5.2487 -0.00000
298 5.2595 0.00000
299 5.3071 0.00000
300 5.3494 0.00000
301 5.4883 0.00000
302 5.4970 0.00000
303 5.5588 0.00000
304 5.6223 0.00000
305 5.6849 0.00000
306 5.7364 0.00000
307 5.7767 0.00000
308 5.9181 0.00000
309 5.9659 0.00000
310 6.0244 0.00000
311 6.0814 0.00000
312 6.1398 0.00000
313 6.1571 0.00000
314 6.2029 0.00000
315 6.2435 0.00000
316 6.2769 0.00000
317 6.3416 0.00000
318 6.3475 0.00000
319 6.3758 0.00000
320 6.3962 0.00000
321 6.4229 0.00000
322 6.4498 0.00000
323 6.4894 0.00000
324 6.5400 0.00000
325 6.5527 0.00000
326 6.6178 0.00000
327 6.6529 0.00000
328 6.6722 0.00000
329 6.7178 0.00000
330 6.7302 0.00000
331 6.7672 0.00000
332 6.7885 0.00000
333 6.8164 0.00000
334 6.8208 0.00000
335 6.8469 0.00000
336 6.8682 0.00000
337 6.8968 0.00000
338 6.9157 0.00000
339 6.9397 0.00000
340 6.9712 0.00000
341 6.9948 0.00000
342 7.0356 0.00000
343 7.0648 0.00000
344 7.1060 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1917 2.00000
2 -21.9208 2.00000
3 -21.7576 2.00000
4 -21.6743 2.00000
5 -21.5531 2.00000
6 -21.5144 2.00000
7 -21.4629 2.00000
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15 -21.1936 2.00000
16 -21.1021 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 53727.10677 54377.16526-65367.21636 223.22581 272.56173 -478.55674
Hartree 63681.21124 63714.77056-53407.79150 122.30359 305.16580 -321.17488
E(xc) -2581.29235 -2578.10813 -2580.76519 1.41306 -0.06097 -0.91107
Local ************************110948.38955 -294.63108 -596.44095 759.60720
n-local -744.28177 -735.77433 -715.95654 -8.89881 -2.55809 -0.58516
augment 314.72368 306.55392 306.92973 -2.10905 1.30455 2.52286
Kinetic 10409.33917 10269.72620 10286.72388 -31.90521 17.70772 46.31994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7820230 -20.3140547 -44.3900284 9.3983102 -2.3202066 7.2221464
in kB -7.7656619 -14.6310280 -31.9715467 6.7690543 -1.6711094 5.2016905
external PRESSURE = -18.1227455 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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-.342E+02 0.239E+02 0.115E+03 0.439E+02 -.313E+02 -.101E+03 -.973E+01 0.733E+01 -.143E+02 -.234E-04 0.159E-04 0.238E-03
-.230E+02 -.520E+02 0.288E+03 0.286E+02 0.652E+02 -.300E+03 -.567E+01 -.132E+02 0.115E+02 0.205E-04 -.273E-05 0.413E-03
0.274E+02 -.959E+02 -.654E+03 -.208E+02 0.129E+03 0.667E+03 -.649E+01 -.335E+02 -.139E+02 0.503E-04 -.119E-03 0.452E-03
-.108E+03 -.139E+03 -.899E+03 0.133E+03 0.124E+03 0.925E+03 -.248E+02 0.143E+02 -.260E+02 0.129E-03 -.438E-03 0.620E-03
-.117E+03 -.103E+02 -.906E+03 0.137E+03 0.415E+02 0.921E+03 -.197E+02 -.312E+02 -.148E+02 -.682E-04 0.222E-03 0.827E-03
0.711E+02 -.122E+03 -.562E+03 -.781E+02 0.150E+03 0.538E+03 0.393E+01 -.291E+02 0.233E+02 -.144E-04 0.111E-03 0.107E-03
-.726E+02 -.573E+02 -.770E+03 0.582E+02 0.506E+02 0.807E+03 0.155E+02 0.696E+01 -.360E+02 0.228E-03 -.255E-03 0.675E-03
0.134E+03 0.174E+02 -.613E+03 -.148E+03 -.500E+02 0.627E+03 0.144E+02 0.321E+02 -.162E+02 -.693E-03 -.266E-03 0.623E-03
0.499E+02 -.646E+02 -.469E+03 -.481E+02 0.631E+02 0.470E+03 -.243E+01 0.151E+01 -.843E+00 -.496E-04 0.162E-03 0.371E-03
0.370E+02 -.679E+02 -.560E+03 -.352E+02 0.650E+02 0.558E+03 -.316E+01 0.254E+01 0.388E+01 0.591E-05 0.496E-04 0.882E-03
0.129E+02 0.541E+02 -.566E+03 -.141E+02 -.530E+02 0.564E+03 0.960E+00 -.115E+01 0.213E+01 0.329E-04 0.317E-03 0.588E-03
-.121E+02 -.495E+02 0.132E+03 0.142E+02 0.564E+02 -.131E+03 -.212E+01 -.686E+01 -.532E+00 -.355E-04 -.826E-04 -.315E-04
-.435E+02 -.175E+02 0.208E+03 0.474E+02 0.198E+02 -.215E+03 -.383E+01 -.226E+01 0.708E+01 0.617E-05 -.604E-04 -.147E-03
-.197E+02 -.467E+02 0.138E+03 0.227E+02 0.532E+02 -.138E+03 -.307E+01 -.656E+01 0.132E+00 -.454E-04 -.639E-04 0.516E-04
-.430E+02 -.138E+02 0.208E+03 0.467E+02 0.158E+02 -.215E+03 -.373E+01 -.196E+01 0.721E+01 -.159E-04 0.869E-04 -.120E-03
-.144E+02 -.492E+02 0.133E+03 0.167E+02 0.560E+02 -.132E+03 -.229E+01 -.675E+01 -.474E+00 -.234E-05 -.841E-04 -.133E-06
-.411E+02 -.151E+02 0.210E+03 0.443E+02 0.172E+02 -.217E+03 -.327E+01 -.211E+01 0.740E+01 0.506E-04 -.568E-04 -.128E-03
-.169E+02 -.485E+02 0.133E+03 0.196E+02 0.552E+02 -.133E+03 -.259E+01 -.670E+01 -.322E+00 -.488E-04 -.111E-03 0.438E-04
-.419E+02 -.150E+02 0.209E+03 0.453E+02 0.169E+02 -.217E+03 -.338E+01 -.199E+01 0.738E+01 0.449E-04 0.817E-04 -.100E-03
0.154E+02 0.185E+02 -.199E+02 -.157E+02 -.204E+02 0.132E+02 0.436E+00 0.211E+01 0.748E+01 0.506E-05 -.265E-04 -.728E-04
0.499E+02 0.575E+02 -.896E+02 -.557E+02 -.623E+02 0.863E+02 0.577E+01 0.485E+01 0.331E+01 0.601E-04 0.515E-04 0.213E-04
0.198E+02 -.833E+02 -.139E+03 -.227E+02 0.912E+02 0.138E+03 0.283E+01 -.780E+01 0.806E+00 0.703E-04 -.293E-03 0.820E-04
-.323E+02 0.670E+02 -.146E+03 0.350E+02 -.743E+02 0.146E+03 -.275E+01 0.732E+01 0.536E+00 -.350E-04 0.178E-03 0.767E-04
0.382E+02 0.146E+02 -.128E+03 -.418E+02 -.170E+02 0.129E+03 0.498E+01 0.389E+01 -.251E+01 0.122E-04 0.381E-04 0.574E-04
-.768E+02 -.533E+02 -.113E+03 0.843E+02 0.580E+02 0.111E+03 -.697E+01 -.444E+01 0.201E+01 0.165E-03 -.170E-06 0.865E-04
-.306E+01 -.928E+02 -.924E+02 0.512E+01 0.100E+03 0.919E+02 -.212E+01 -.741E+01 0.942E+00 -.119E-03 -.171E-03 0.984E-04
0.185E+02 -.252E+02 -.138E+03 -.190E+02 0.243E+02 0.137E+03 0.165E+00 -.251E+00 -.804E+00 -.412E-04 -.107E-03 0.218E-03
0.196E+02 -.500E+00 -.755E+02 -.219E+02 -.262E+01 0.707E+02 0.211E+01 0.304E+01 0.444E+01 -.893E-06 0.402E-04 0.438E-04
-.809E+01 -.594E+02 -.146E+03 0.121E+02 0.657E+02 0.148E+03 -.205E+01 -.556E+01 -.171E+01 -.168E-04 -.513E-04 0.176E-03
0.318E+02 0.335E+02 -.161E+03 -.350E+02 -.353E+02 0.166E+03 0.313E+01 0.167E+01 -.429E+01 -.204E-04 0.105E-03 0.132E-03
0.298E+02 -.582E+02 -.124E+03 -.328E+02 0.633E+02 0.125E+03 0.274E+01 -.481E+01 -.267E+00 -.623E-05 0.226E-04 0.909E-04
0.150E+02 0.254E+02 -.160E+03 -.147E+02 -.294E+02 0.164E+03 0.626E+00 0.423E+01 -.363E+01 -.489E-04 0.274E-04 0.237E-03
-.496E+02 0.240E+02 -.154E+03 0.544E+02 -.246E+02 0.156E+03 -.499E+01 0.758E+00 -.155E+01 0.282E-04 0.118E-03 0.137E-03
-----------------------------------------------------------------------------------------------
-.507E+02 -.854E+02 0.102E+03 0.540E-12 -.387E-12 0.654E-12 0.508E+02 0.855E+02 -.102E+03 0.471E-03 -.191E-03 0.275E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24018 1.25706 9.04525 -0.057828 -0.053166 0.073331
3.63406 1.19760 7.19765 -0.070037 -0.057874 -0.103987
3.28591 0.99544 14.37393 -0.028639 -0.069554 -0.023352
0.97103 3.86311 3.50837 -0.012435 -0.030172 -0.089902
0.90278 3.71163 10.83867 -0.765586 -0.088668 -0.845119
3.41724 3.60335 5.35806 -0.011549 -0.004844 -0.147453
3.38289 3.46611 12.56876 -0.013422 0.018213 0.042450
1.24803 6.14017 8.95056 -0.016958 -0.005022 0.001733
3.69148 6.07265 7.18618 0.009480 0.019543 -0.072962
2.85797 5.83613 14.31594 0.059984 0.297009 -0.233032
1.09855 8.72080 3.43590 -0.001334 -0.016797 -0.091239
0.85272 8.52563 10.86202 0.364252 0.125749 0.293477
3.49667 8.48431 5.35490 -0.011053 -0.011488 -0.147534
3.36661 8.26629 12.65401 -0.017261 -0.009865 0.006858
6.08062 1.67738 9.06198 0.016520 -0.208140 -0.152409
8.46477 0.95351 7.22224 0.064030 -0.034049 -0.123927
7.95556 1.14449 14.42437 -0.038483 -0.034131 -0.020985
5.80652 3.58542 3.48171 0.045241 -0.003716 -0.088536
5.83919 4.12798 10.80162 -0.040058 0.791122 -0.552475
8.24490 3.37639 5.37815 0.007523 0.035318 -0.153962
8.14406 3.37755 12.55796 0.018756 0.060828 0.036210
6.15252 6.60436 9.02487 -0.019408 0.086300 0.051039
8.52711 5.88137 7.14900 -0.004678 0.005750 -0.072193
7.88262 6.43937 15.35278 0.044310 -0.040006 0.076757
5.87772 8.46270 3.45974 0.048786 -0.014937 -0.058521
5.74195 9.00201 10.85411 0.520328 -0.572465 0.738084
8.34329 8.27536 5.30666 0.000483 0.036280 -0.154274
8.19403 8.32019 12.77665 0.019149 -0.028305 0.007109
9.34401 3.75554 15.24441 -0.097868 -0.220607 0.134249
5.64248 2.13978 15.75146 -0.058085 -0.127593 0.113781
5.72004 5.04224 17.23972 -1.051073 0.326245 1.864460
0.68886 0.15748 2.42313 -0.008969 -0.022729 0.033845
0.78547 0.28921 10.27459 -0.171857 0.170198 -0.287763
2.92895 2.35521 6.29016 0.003662 0.006724 0.057246
3.56069 1.92386 13.05525 0.065717 0.030707 0.016129
1.49598 2.62726 2.52268 0.002461 0.041924 0.032338
1.51323 2.70418 9.72407 0.010757 0.010259 -0.117091
4.06611 4.77979 6.27791 0.017396 -0.045317 0.037977
3.52163 4.38764 13.90106 0.163614 -0.041271 0.169751
4.52421 3.01944 4.31467 0.014633 -0.021764 0.046006
4.36108 3.66267 11.26260 -0.286833 -0.113076 0.973353
2.16153 4.25292 4.55633 -0.023323 0.022720 0.053505
1.88183 3.77338 12.09536 -0.070759 0.038006 0.015426
2.59637 0.69381 8.34912 0.028870 0.011506 -0.005376
1.73546 1.04725 14.90016 -0.043294 0.034002 -0.008949
0.12788 1.41919 7.87663 -0.025155 0.048417 -0.027463
8.80558 2.19321 15.38298 -0.034848 -0.137900 0.056677
0.48622 5.07951 2.57220 -0.002983 -0.021038 0.051189
0.68220 5.14535 10.10555 0.024997 -0.116414 0.046636
2.99572 7.24100 6.28602 -0.019693 0.016726 0.038008
3.65688 6.80654 13.26240 0.478371 0.132913 -0.112481
1.60695 7.44039 2.50062 0.002164 0.010967 0.039047
1.39495 7.59310 9.65710 0.005911 0.035472 0.120703
4.10104 9.67798 6.28760 0.017471 -0.020907 0.042421
3.72413 9.25779 13.90575 0.010027 0.005240 0.023154
4.63546 7.89628 4.34999 -0.004503 0.002274 0.063610
4.27728 8.48911 11.33248 0.267576 0.213373 -0.085343
2.26683 9.11997 4.50410 -0.004806 0.021192 0.058909
1.83194 8.53178 12.17229 -0.011306 0.043124 -0.031279
2.69132 5.63528 8.39896 0.006301 -0.006730 0.017560
0.27128 6.26805 7.66248 0.039316 0.035284 0.024904
8.73588 5.11646 15.92404 0.171748 -0.120204 -0.060539
5.42839 9.63479 2.45051 0.009273 -0.018768 0.028952
5.59967 0.79130 10.34532 0.084295 -0.019229 0.139993
7.95671 1.90855 6.01094 -0.025972 0.023343 0.055352
7.61128 1.90759 13.01921 -0.027711 0.054435 0.008675
6.33001 2.31693 2.53867 -0.015659 0.023681 0.030072
6.41105 3.17314 9.61230 0.022072 0.064061 0.260326
8.55741 4.34438 6.64511 -0.001743 -0.058011 0.009323
8.99264 4.14782 13.69603 0.017202 -0.016329 0.101477
9.49325 3.21826 4.35709 0.039104 -0.032478 0.031489
9.21397 3.19072 11.41422 0.823352 -0.298029 -1.920675
6.97092 3.95873 4.55984 -0.023198 0.012826 0.051409
6.84021 4.20529 12.08098 -0.010556 -0.054190 0.051553
7.38542 0.95935 8.43196 -0.088467 0.047350 0.073044
6.64163 0.83652 15.36430 0.035292 -0.114138 -0.012834
4.94403 1.82129 7.91874 0.075137 0.043815 0.092454
4.12925 1.52238 15.66639 -0.104785 -0.078797 -0.027628
5.39168 4.77426 2.47879 -0.005198 -0.014403 0.028662
5.71976 5.65148 10.26496 -0.152511 -0.078441 -0.184863
8.04172 6.78830 5.89242 -0.021862 0.015573 0.043686
8.09194 7.00472 13.78173 -0.060877 -0.043552 -0.083250
6.37011 7.17981 2.52077 0.009771 0.036217 0.040326
6.31002 8.10411 9.62919 -0.037629 0.029375 -0.132439
8.65962 9.21388 6.59864 0.014749 -0.027077 0.034001
8.69891 9.51627 13.88020 -0.001113 0.013830 0.001267
9.59057 8.14209 4.28617 0.050649 -0.033097 0.043319
9.11844 8.08342 11.38807 -0.644448 0.116708 1.770910
7.07330 8.87210 4.49156 -0.040729 0.037648 0.027164
6.75420 8.81620 12.16180 -0.023142 0.005221 0.004976
7.55512 6.07049 8.43078 -0.019333 -0.027121 0.025185
5.06024 6.64950 7.83195 0.000091 -0.006206 -0.013902
5.92198 3.25526 14.59503 0.029048 0.000568 -1.122524
8.37987 7.57414 16.43252 0.070273 0.093201 0.130942
1.14791 3.67064 15.73202 -0.015964 -0.003577 -0.063114
1.36145 6.18871 13.86251 -3.046410 -1.391403 0.152585
6.63332 5.69029 18.40758 1.087507 0.225961 0.729733
4.20314 5.53016 18.99506 0.723618 -0.553762 -2.694365
6.12706 5.98873 15.65966 -0.593115 -0.030110 0.150079
3.03122 6.19009 16.08044 -1.296558 -0.319407 2.608073
5.94818 3.14404 17.26204 -0.194544 -0.042067 0.236328
0.99657 1.10128 2.51938 0.003898 -0.009158 -0.017096
1.93761 2.91134 1.70596 0.008247 -0.011479 -0.015079
0.92630 5.97382 2.57315 0.009171 0.007158 -0.018864
2.03811 7.68908 1.66657 0.001066 -0.021803 -0.001252
5.76354 0.82718 2.53759 0.004697 -0.007278 -0.032050
6.70624 2.58245 1.68349 -0.001992 -0.005711 -0.008406
5.76617 5.69644 2.54396 0.012838 0.014310 -0.022812
6.75972 7.43253 1.66763 0.002620 -0.027624 -0.008396
5.85658 2.96296 13.65249 0.074947 0.234525 0.761645
1.06685 0.46890 14.48766 0.007929 -0.028486 0.007510
8.03519 8.47278 16.31353 -0.012426 0.097645 0.014594
1.47437 2.74220 15.64810 0.002012 0.022810 -0.027401
0.64003 5.59017 14.26505 1.388215 1.512677 -1.068797
7.41881 6.18537 18.14729 0.542301 0.302585 -0.152269
4.47442 6.46581 18.86482 -0.061139 -0.173186 0.401620
2.31329 6.94042 17.54482 -0.252156 -1.164440 -2.295302
5.72413 5.43314 14.82089 -0.191201 -0.087909 -0.428172
3.43738 7.11877 16.37058 1.941361 0.685975 0.355001
5.33239 2.80488 18.10007 -0.098820 -0.151791 0.270625
5.60177 6.94133 15.71899 -0.300911 0.338674 -0.061964
2.96741 5.34194 16.77915 0.906615 0.246240 0.015440
7.00291 2.99454 17.57055 -0.152929 0.208012 0.035880
-----------------------------------------------------------------------------------
total drift: 0.090810 0.063755 0.027798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -863.8623073493 eV
energy without entropy= -863.8739137384 energy(sigma->0) = -863.86617615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.989 0.509 2.127
4 0.627 0.982 0.503 2.113
5 0.622 0.994 0.530 2.146
6 0.619 0.975 0.509 2.103
7 0.623 0.987 0.518 2.128
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.111
10 0.660 0.998 0.445 2.103
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.974 0.508 2.102
14 0.624 0.989 0.519 2.132
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.624 0.958 0.481 2.063
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.133
20 0.617 0.981 0.519 2.118
21 0.634 1.024 0.551 2.210
22 0.619 0.988 0.526 2.133
23 0.621 0.989 0.524 2.133
24 0.647 0.927 0.390 1.965
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.892 0.433 1.924
29 0.628 0.978 0.495 2.100
30 0.659 0.968 0.411 2.038
31 0.689 0.851 0.228 1.767
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 1.237 2.989 0.006 4.232
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 1.239 2.984 0.006 4.229
40 1.235 2.990 0.006 4.230
41 1.235 2.988 0.005 4.228
42 1.234 2.991 0.005 4.230
43 1.236 3.021 0.006 4.263
44 1.235 2.991 0.006 4.232
45 1.238 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.237 2.968 0.006 4.210
48 1.239 2.971 0.009 4.219
49 1.232 2.998 0.005 4.235
50 1.235 2.988 0.006 4.228
51 1.239 2.995 0.006 4.240
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 1.238 2.991 0.006 4.234
56 1.235 2.991 0.006 4.231
57 1.234 2.999 0.005 4.238
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 1.240 2.962 0.006 4.208
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 2.984 0.007 4.234
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 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.231 3.024 0.005 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.995 0.006 4.240
75 1.232 3.004 0.005 4.241
76 1.245 2.946 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.240 2.977 0.006 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.240
81 1.235 2.994 0.006 4.235
82 1.230 2.958 0.004 4.192
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 2.951 0.005 4.191
87 1.229 3.009 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.231 3.006 0.005 4.242
93 1.250 2.963 0.011 4.224
94 1.246 2.953 0.011 4.209
95 1.247 2.953 0.011 4.211
96 1.252 2.945 0.010 4.207
97 1.252 2.959 0.012 4.223
98 1.279 2.769 0.009 4.056
99 0.680 1.507 0.014 2.201
100 0.692 1.412 0.013 2.117
101 0.671 1.488 0.013 2.172
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 0.152 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.152 0.006 0.000 0.159
110 0.148 0.005 0.000 0.154
111 0.149 0.006 0.000 0.155
112 0.154 0.006 0.000 0.160
113 0.145 0.006 0.000 0.151
114 0.141 0.005 0.000 0.146
115 0.155 0.006 0.000 0.162
116 0.158 0.005 0.000 0.163
117 0.099 0.000 0.000 0.099
118 0.161 0.003 0.000 0.164
119 0.168 0.003 0.000 0.171
120 0.159 0.002 0.000 0.162
121 0.162 0.002 0.000 0.164
122 0.155 0.002 0.000 0.157
123 0.156 0.002 0.000 0.159
--------------------------------------------------
tot 107.62 234.56 15.74 357.92
total amount of memory used by VASP MPI-rank0 341579. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12429. 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): 365.906
User time (sec): 342.192
System time (sec): 23.714
Elapsed time (sec): 367.175
Maximum memory used (kb): 946740.
Average memory used (kb): N/A
Minor page faults: 172068
Major page faults: 1
Voluntary context switches: 7332