vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.21 13:38:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.82 0.72
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE B 06Sep2000
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 F 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.130 0.127 0.386- 45 1.62 36 1.62 43 1.63 32 1.63
2 0.375 0.121 0.307- 76 1.62 53 1.63 43 1.63 33 1.63
3 0.301 0.088 0.609- 54 1.63 44 1.63 34 1.64 77 1.66
4 0.102 0.394 0.150- 47 1.61 70 1.62 41 1.63 35 1.67
5 0.095 0.379 0.463- 42 1.60 36 1.62 48 1.63 71 1.63
6 0.353 0.368 0.229- 41 1.63 37 1.63 39 1.63 33 1.63
7 0.347 0.341 0.536- 42 1.64 38 1.64 34 1.66 40 1.67
8 0.130 0.628 0.382- 60 1.62 52 1.62 59 1.63 48 1.63
9 0.381 0.621 0.307- 92 1.62 37 1.62 49 1.63 59 1.63
10 0.337 0.588 0.618- 38 1.62 98 1.63 50 1.63 93 1.68
11 0.115 0.893 0.147- 31 1.61 86 1.62 57 1.63 51 1.67
12 0.090 0.873 0.464- 52 1.62 32 1.62 87 1.63 58 1.64
13 0.361 0.869 0.228- 57 1.62 55 1.63 53 1.63 49 1.63
14 0.348 0.839 0.540- 56 1.62 50 1.62 54 1.63 58 1.63
15 0.626 0.170 0.387- 74 1.62 76 1.62 67 1.63 63 1.63
16 0.871 0.096 0.308- 45 1.62 74 1.62 84 1.62 64 1.62
17 0.815 0.123 0.617- 65 1.64 46 1.65 75 1.65 85 1.66
18 0.598 0.366 0.149- 78 1.61 72 1.63 39 1.63 66 1.67
19 0.602 0.422 0.461- 40 1.62 79 1.62 67 1.63 73 1.63
20 0.848 0.344 0.229- 70 1.62 72 1.62 64 1.62 68 1.62
21 0.841 0.354 0.536- 71 1.57 73 1.61 69 1.61 65 1.64
22 0.634 0.676 0.385- 90 1.61 92 1.62 79 1.62 83 1.62
23 0.877 0.602 0.305- 68 1.62 90 1.62 60 1.62 80 1.62
24 0.809 0.650 0.649- 96 1.63 91 1.64 81 1.66 61 1.67
25 0.605 0.866 0.148- 62 1.61 55 1.63 88 1.63 82 1.66
26 0.592 0.922 0.463- 83 1.62 63 1.62 56 1.62 89 1.66
27 0.859 0.847 0.226- 86 1.62 88 1.62 80 1.63 84 1.63
28 0.843 0.855 0.545- 89 1.64 81 1.64 87 1.68 85 1.72
29 0.963 0.388 0.652- 97 1.63 69 1.63 61 1.65 46 1.67
30 0.543 0.220 0.645- 77 1.63 94 1.64 95 1.66 75 1.66
31 0.073 0.014 0.103- 99 1.00 11 1.61
32 0.083 0.028 0.438- 12 1.62 1 1.63
33 0.303 0.240 0.268- 2 1.63 6 1.63
34 0.290 0.186 0.553- 3 1.64 7 1.66
35 0.156 0.268 0.108- 100 0.97 4 1.67
36 0.158 0.276 0.415- 1 1.62 5 1.62
37 0.420 0.489 0.268- 9 1.62 6 1.63
38 0.362 0.434 0.594- 10 1.62 7 1.64
39 0.467 0.308 0.184- 6 1.63 18 1.63
40 0.450 0.374 0.481- 19 1.62 7 1.67
41 0.224 0.434 0.194- 6 1.63 4 1.63
42 0.202 0.407 0.513- 5 1.60 7 1.64
43 0.269 0.069 0.356- 1 1.63 2 1.63
44 0.153 0.065 0.640- 108 0.98 3 1.63
45 0.015 0.144 0.336- 16 1.62 1 1.62
46 0.899 0.230 0.659- 17 1.65 29 1.67
47 0.052 0.519 0.110- 101 1.00 4 1.61
48 0.072 0.526 0.431- 5 1.63 8 1.63
49 0.310 0.741 0.268- 9 1.63 13 1.63
50 0.383 0.689 0.566- 14 1.62 10 1.63
51 0.167 0.762 0.107- 102 0.97 11 1.67
52 0.145 0.777 0.412- 12 1.62 8 1.62
53 0.423 0.991 0.268- 2 1.63 13 1.63
54 0.378 0.947 0.591- 3 1.63 14 1.63
55 0.478 0.808 0.186- 13 1.63 25 1.63
56 0.441 0.869 0.484- 14 1.62 26 1.62
57 0.235 0.934 0.192- 13 1.62 11 1.63
58 0.189 0.860 0.520- 14 1.63 12 1.64
59 0.278 0.576 0.358- 8 1.63 9 1.63
60 0.030 0.641 0.327- 23 1.62 8 1.62
61 0.913 0.536 0.680- 29 1.65 24 1.67
62 0.559 0.987 0.105- 103 1.00 25 1.61
63 0.577 0.079 0.441- 26 1.62 15 1.63
64 0.819 0.194 0.256- 16 1.62 20 1.62
65 0.785 0.203 0.557- 21 1.64 17 1.64
66 0.652 0.236 0.108- 104 0.97 18 1.67
67 0.660 0.324 0.410- 15 1.63 19 1.63
68 0.880 0.444 0.284- 23 1.62 20 1.62
69 0.930 0.427 0.586- 21 1.61 29 1.63
70 0.977 0.328 0.186- 20 1.62 4 1.62
71 0.948 0.325 0.487- 21 1.57 5 1.63
72 0.718 0.404 0.195- 20 1.62 18 1.63
73 0.708 0.435 0.515- 21 1.61 19 1.63
74 0.760 0.096 0.360- 15 1.62 16 1.62
75 0.667 0.103 0.650- 17 1.65 30 1.66
76 0.510 0.185 0.338- 15 1.62 2 1.62
77 0.394 0.157 0.661- 30 1.63 3 1.66
78 0.556 0.488 0.106- 105 1.00 18 1.61
79 0.589 0.578 0.438- 19 1.62 22 1.62
80 0.828 0.695 0.251- 23 1.62 27 1.63
81 0.841 0.717 0.585- 28 1.64 24 1.66
82 0.656 0.735 0.108- 106 0.97 25 1.66
83 0.650 0.830 0.411- 26 1.62 22 1.62
84 0.891 0.944 0.282- 16 1.62 27 1.63
85 0.887 0.979 0.594- 17 1.66 28 1.72
86 0.987 0.834 0.183- 27 1.62 11 1.62
87 0.938 0.828 0.486- 12 1.63 28 1.68
88 0.728 0.908 0.192- 27 1.62 25 1.63
89 0.695 0.906 0.519- 28 1.64 26 1.66
90 0.778 0.621 0.360- 22 1.61 23 1.62
91 0.666 0.562 0.641- 113 1.38 24 1.64
92 0.522 0.680 0.334- 22 1.62 9 1.62
93 0.438 0.580 0.676- 112 1.23 113 1.48 10 1.68
94 0.575 0.359 0.683- 113 1.39 30 1.64
95 0.533 0.251 0.576- 107 0.99 30 1.66
96 0.799 0.770 0.697- 109 0.97 24 1.63
97 0.119 0.373 0.676- 110 0.98 29 1.63
98 0.190 0.646 0.639- 111 0.98 10 1.63
99 0.105 0.111 0.107- 31 1.00
100 0.201 0.297 0.073- 35 0.97
101 0.097 0.611 0.110- 47 1.00
102 0.211 0.787 0.071- 51 0.97
103 0.594 0.083 0.108- 62 1.00
104 0.691 0.263 0.072- 66 0.97
105 0.594 0.583 0.108- 78 1.00
106 0.696 0.761 0.071- 82 0.97
107 0.613 0.221 0.554- 95 0.99
108 0.081 0.010 0.622- 44 0.98
109 0.739 0.848 0.690- 96 0.97
110 0.153 0.279 0.679- 97 0.98
111 0.144 0.600 0.671- 98 0.98
112 0.439 0.623 0.725- 93 1.23 114 1.23
113 0.568 0.501 0.675- 91 1.38 94 1.39 93 1.48
114 0.527 0.593 0.761- 112 1.23
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)
0.129555060 0.127004000 0.386002420
0.375224210 0.120902550 0.307138160
0.300712560 0.088064860 0.609488090
0.101934270 0.394447470 0.149662910
0.094930110 0.378901570 0.462553810
0.352973530 0.367789470 0.228616100
0.346512550 0.341262120 0.535992250
0.130360370 0.628128460 0.381960550
0.381117050 0.621198450 0.306648670
0.337262160 0.587634970 0.617884490
0.115020930 0.892962150 0.146569920
0.089792220 0.872933680 0.463550550
0.361124960 0.868693200 0.228481440
0.347853800 0.839368100 0.539606040
0.626300350 0.170139410 0.386716350
0.870971190 0.095852330 0.308187790
0.815092090 0.122587330 0.617169950
0.598170850 0.365949780 0.148524970
0.601523910 0.421629200 0.460972170
0.848406560 0.344497760 0.229473800
0.841497970 0.353866340 0.536307680
0.633679050 0.675765240 0.385132350
0.877368640 0.601569110 0.305061850
0.808607430 0.649911260 0.648891900
0.605477440 0.866475390 0.147587360
0.591544100 0.921821410 0.463212640
0.858504150 0.847249380 0.226422190
0.843134410 0.855192210 0.544780350
0.963419040 0.387939900 0.652188820
0.543305600 0.220262310 0.645413660
0.072976890 0.014160810 0.103340050
0.082891460 0.027679530 0.438476350
0.302863080 0.239700770 0.268402390
0.289777630 0.185519950 0.552665490
0.155806780 0.267620050 0.107589240
0.157576520 0.275513660 0.414977390
0.419563100 0.488520180 0.267879810
0.362406670 0.433932880 0.594249500
0.466574850 0.307866890 0.184079720
0.449834070 0.373877500 0.480649010
0.224108110 0.434450820 0.194394720
0.201673940 0.407332550 0.512942970
0.268732650 0.069201260 0.356288140
0.152847330 0.065131550 0.640317050
0.015406200 0.143642220 0.336120200
0.898665400 0.229718340 0.658975270
0.052181270 0.519279390 0.109703260
0.072292680 0.526035340 0.431260850
0.309715960 0.741099960 0.268225930
0.383491920 0.689459600 0.566071520
0.167194950 0.761561360 0.106647780
0.145437940 0.777233650 0.412118920
0.423147490 0.991191490 0.268293490
0.378011780 0.946717730 0.591326060
0.477992570 0.808346770 0.185587320
0.441233780 0.869185200 0.483631720
0.234913770 0.933926530 0.192165380
0.188665410 0.859719580 0.519785330
0.278476480 0.576314000 0.358415620
0.030122830 0.641251790 0.326979540
0.912973030 0.536039590 0.679547180
0.559366040 0.986759490 0.104508740
0.576943360 0.079206710 0.441495280
0.818831410 0.193862660 0.256484280
0.785228840 0.203212990 0.556965160
0.651893010 0.235772420 0.108271860
0.660210210 0.323639490 0.410206540
0.880478230 0.443836640 0.283553560
0.930284320 0.426645290 0.585702170
0.976517340 0.328270270 0.185890340
0.947856760 0.325443700 0.487120710
0.717666300 0.404259940 0.194544440
0.707988550 0.435213040 0.514587950
0.760203230 0.096452120 0.359824170
0.666590300 0.102581840 0.649996090
0.509659210 0.184907400 0.337917910
0.393730000 0.157021160 0.661215550
0.555598450 0.487952540 0.105716030
0.589267270 0.577977150 0.438065180
0.827556120 0.694641300 0.251425330
0.841256540 0.717111410 0.585063050
0.656008900 0.734820100 0.107508010
0.649841930 0.829675080 0.410927720
0.890966610 0.943564380 0.281569990
0.887161460 0.978806760 0.593877350
0.986505090 0.833572400 0.182862960
0.938052750 0.827551830 0.486004490
0.728173200 0.908489230 0.191630120
0.694786010 0.905717660 0.519278740
0.777618940 0.620977220 0.359773820
0.666251330 0.561805360 0.640757340
0.521584540 0.680397830 0.334213270
0.437658330 0.579694790 0.676059730
0.575198840 0.359492900 0.682524090
0.532500020 0.251405080 0.575733010
0.798865760 0.770084180 0.696973700
0.119468040 0.373168360 0.676167520
0.189704480 0.646464330 0.639218730
0.104555160 0.111017460 0.107448530
0.201128200 0.296772940 0.072727940
0.097343360 0.611056620 0.109743490
0.211442150 0.787083090 0.071046590
0.593759890 0.082888240 0.108225840
0.690503350 0.263021250 0.071768810
0.594030200 0.582590540 0.108497850
0.695992060 0.760755310 0.071092120
0.613372570 0.220792990 0.553948140
0.081275340 0.010347200 0.621936470
0.738847230 0.847643020 0.690334360
0.152682640 0.278940120 0.679346060
0.144168980 0.599865190 0.670839840
0.438916460 0.623268530 0.725256590
0.567909430 0.501015590 0.674567240
0.527085640 0.593110860 0.760633550
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
----------------------------------------------------------------------------------------
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= 336
number of dos NEDOS = 301 number of ions NIONS = 114
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 = 30 68 14 1 1
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 = 613.6 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 10.81 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 3.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.82 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 552.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.51 131.68
Fermi-wavevector in a.u.,A,eV,Ry = 1.028751 1.944058 14.399444 1.058329
Thomas-Fermi vector in A = 2.162764
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 60
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)
0.12955506 0.12700400 0.38600242
0.37522421 0.12090255 0.30713816
0.30071256 0.08806486 0.60948809
0.10193427 0.39444747 0.14966291
0.09493011 0.37890157 0.46255381
0.35297353 0.36778947 0.22861610
0.34651255 0.34126212 0.53599225
0.13036037 0.62812846 0.38196055
0.38111705 0.62119845 0.30664867
0.33726216 0.58763497 0.61788449
0.11502093 0.89296215 0.14656992
0.08979222 0.87293368 0.46355055
0.36112496 0.86869320 0.22848144
0.34785380 0.83936810 0.53960604
0.62630035 0.17013941 0.38671635
0.87097119 0.09585233 0.30818779
0.81509209 0.12258733 0.61716995
0.59817085 0.36594978 0.14852497
0.60152391 0.42162920 0.46097217
0.84840656 0.34449776 0.22947380
0.84149797 0.35386634 0.53630768
0.63367905 0.67576524 0.38513235
0.87736864 0.60156911 0.30506185
0.80860743 0.64991126 0.64889190
0.60547744 0.86647539 0.14758736
0.59154410 0.92182141 0.46321264
0.85850415 0.84724938 0.22642219
0.84313441 0.85519221 0.54478035
0.96341904 0.38793990 0.65218882
0.54330560 0.22026231 0.64541366
0.07297689 0.01416081 0.10334005
0.08289146 0.02767953 0.43847635
0.30286308 0.23970077 0.26840239
0.28977763 0.18551995 0.55266549
0.15580678 0.26762005 0.10758924
0.15757652 0.27551366 0.41497739
0.41956310 0.48852018 0.26787981
0.36240667 0.43393288 0.59424950
0.46657485 0.30786689 0.18407972
0.44983407 0.37387750 0.48064901
0.22410811 0.43445082 0.19439472
0.20167394 0.40733255 0.51294297
0.26873265 0.06920126 0.35628814
0.15284733 0.06513155 0.64031705
0.01540620 0.14364222 0.33612020
0.89866540 0.22971834 0.65897527
0.05218127 0.51927939 0.10970326
0.07229268 0.52603534 0.43126085
0.30971596 0.74109996 0.26822593
0.38349192 0.68945960 0.56607152
0.16719495 0.76156136 0.10664778
0.14543794 0.77723365 0.41211892
0.42314749 0.99119149 0.26829349
0.37801178 0.94671773 0.59132606
0.47799257 0.80834677 0.18558732
0.44123378 0.86918520 0.48363172
0.23491377 0.93392653 0.19216538
0.18866541 0.85971958 0.51978533
0.27847648 0.57631400 0.35841562
0.03012283 0.64125179 0.32697954
0.91297303 0.53603959 0.67954718
0.55936604 0.98675949 0.10450874
0.57694336 0.07920671 0.44149528
0.81883141 0.19386266 0.25648428
0.78522884 0.20321299 0.55696516
0.65189301 0.23577242 0.10827186
0.66021021 0.32363949 0.41020654
0.88047823 0.44383664 0.28355356
0.93028432 0.42664529 0.58570217
0.97651734 0.32827027 0.18589034
0.94785676 0.32544370 0.48712071
0.71766630 0.40425994 0.19454444
0.70798855 0.43521304 0.51458795
0.76020323 0.09645212 0.35982417
0.66659030 0.10258184 0.64999609
0.50965921 0.18490740 0.33791791
0.39373000 0.15702116 0.66121555
0.55559845 0.48795254 0.10571603
0.58926727 0.57797715 0.43806518
0.82755612 0.69464130 0.25142533
0.84125654 0.71711141 0.58506305
0.65600890 0.73482010 0.10750801
0.64984193 0.82967508 0.41092772
0.89096661 0.94356438 0.28156999
0.88716146 0.97880676 0.59387735
0.98650509 0.83357240 0.18286296
0.93805275 0.82755183 0.48600449
0.72817320 0.90848923 0.19163012
0.69478601 0.90571766 0.51927874
0.77761894 0.62097722 0.35977382
0.66625133 0.56180536 0.64075734
0.52158454 0.68039783 0.33421327
0.43765833 0.57969479 0.67605973
0.57519884 0.35949290 0.68252409
0.53250002 0.25140508 0.57573301
0.79886576 0.77008418 0.69697370
0.11946804 0.37316836 0.67616752
0.18970448 0.64646433 0.63921873
0.10455516 0.11101746 0.10744853
0.20112820 0.29677294 0.07272794
0.09734336 0.61105662 0.10974349
0.21144215 0.78708309 0.07104659
0.59375989 0.08288824 0.10822584
0.69050335 0.26302125 0.07176881
0.59403020 0.58259054 0.10849785
0.69599206 0.76075531 0.07109212
0.61337257 0.22079299 0.55394814
0.08127534 0.01034720 0.62193647
0.73884723 0.84764302 0.69033436
0.15268264 0.27894012 0.67934606
0.14416898 0.59986519 0.67083984
0.43891646 0.62326853 0.72525659
0.56790943 0.50101559 0.67456724
0.52708564 0.59311086 0.76063355
position of ions in cartesian coordinates (Angst):
1.26242596 1.23756762 9.04314117
3.65630477 1.17811314 7.19553453
2.93023941 0.85813218 14.27889194
0.99328015 3.84362237 3.50625476
0.92502937 3.69213815 10.83656264
3.43948703 3.58385829 5.35594483
3.37652917 3.32536730 12.55705492
1.27027316 6.12068472 8.94844954
3.71372649 6.05315648 7.18406691
3.28639041 5.72610319 14.47560011
1.12080075 8.70130894 3.43379318
0.87496413 8.50614512 10.85991395
3.51891717 8.46482452 5.35279006
3.38959874 8.17907136 12.64171763
6.10287103 1.65789286 9.05986690
8.48702199 0.93401578 7.22012492
7.94251815 1.19453017 14.45886009
5.82876818 3.56593176 3.47959547
5.86144147 4.10848985 10.79950849
8.26714501 3.35689641 5.37603875
8.19982550 3.44818685 12.56444471
6.17477144 6.58487274 9.02275745
8.54936079 5.86188191 7.14689140
7.87932955 6.33294329 15.20203179
5.89996593 8.44321347 3.45762944
5.76419500 8.98252280 10.85199750
8.36553916 8.25586908 5.30454661
8.21577149 8.33326656 12.76293971
9.38786342 3.78021053 15.27927097
5.29414362 2.14630643 15.12054469
0.71111017 0.13798746 2.42101762
0.80772091 0.26971820 10.27248362
2.95119477 2.33572101 6.28804530
2.82368596 1.80776576 12.94767025
1.51823112 2.60777541 2.52056629
1.53547604 2.68469327 9.72195750
4.08835711 4.76029696 6.27580247
3.53140656 4.22838084 13.92188713
4.54645464 2.99995349 4.31256077
4.38332712 3.64318200 11.26049120
2.18378114 4.23342781 4.55421729
1.96517541 3.96917871 12.01706376
2.61861694 0.67431922 8.34700453
1.48939329 0.63466267 15.00114295
0.15012294 1.39969576 7.87451649
8.75688323 2.23844901 15.43826175
0.50847099 5.06002455 2.57009287
0.70444301 5.12585668 10.10344119
3.01797142 7.22151516 6.28391126
3.73686799 6.71831497 13.26174243
1.62920110 7.42089759 2.49851006
1.41719383 7.57361340 9.65499018
4.12328455 9.65848706 6.28549403
3.68346775 9.22512051 13.85339771
4.65771256 7.87678960 4.34788035
4.29952315 8.46961873 11.33036917
2.28907495 9.10047896 4.50198903
1.83841613 8.37738270 12.17736438
2.71356393 5.61578804 8.39684645
0.29352649 6.24856264 7.66037203
8.89630136 5.22334130 15.92021388
5.45064169 9.61530023 2.44839732
5.62192072 0.77181553 10.34321014
7.97895529 1.88905980 6.00883164
7.65152109 1.98017240 13.04840154
6.35225410 2.29744191 2.53655849
6.43329955 3.15364676 9.61018755
8.57966163 4.32488625 6.64300207
9.06498811 4.15736823 13.72164301
9.51549745 3.19877056 4.35497940
9.23621958 3.17122755 11.41210812
6.99317008 3.93923822 4.55772489
6.89886699 4.24085513 12.05560182
7.40766354 0.93986032 8.42984551
6.49546919 0.99959028 15.22790040
4.96628243 1.80179688 7.91663266
3.83663111 1.53006443 15.49074632
5.41392909 4.75476569 2.47668132
5.74200884 5.63199430 10.26285086
8.06397165 6.76880711 5.89031218
8.19747293 6.98776305 13.70666992
6.39236064 7.16032220 2.51866326
6.33226772 8.08461948 9.62708313
8.68186376 9.19439326 6.59653162
8.64478516 9.53780629 13.91316852
9.61282128 8.12259621 4.28405491
9.14068617 8.06392985 11.38595767
7.09555268 8.85260977 4.48944913
6.77021721 8.82560271 12.16549615
7.57736779 6.05100074 8.42866593
6.49216616 5.47441121 15.01145792
5.08248666 6.63001418 7.82984154
4.26468282 5.64873154 15.83851102
5.60492156 3.50301386 15.98995597
5.18885059 2.44977155 13.48808872
7.78440360 7.50394668 16.32847681
1.16413481 3.63627191 15.84103628
1.84854116 6.29935530 14.97541186
1.01881894 1.08178966 2.51726978
1.95985754 2.89185049 1.70384691
0.94854485 5.95433124 2.57103537
2.06035997 7.66958950 1.66445678
5.78578637 0.80768953 2.53548035
6.72848560 2.56296323 1.68137671
5.78842036 5.67694865 2.54185291
6.78196935 7.41304318 1.66552344
5.97689860 2.15147755 12.97771976
0.79197292 0.10082643 14.57052860
7.19956384 8.25970483 16.17293248
1.48778850 2.71808179 15.91550210
1.40482868 5.84527837 15.71622110
4.27694244 6.07332800 16.99107931
5.53389122 4.88205623 15.80354544
5.13609114 5.77946202 17.81987941
--------------------------------------------------------------------------------------------------------
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 434980. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11804. kBytes
fftplans : 26030. kBytes
grid : 70471. kBytes
one-center: 350. kBytes
wavefun : 296325. 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 552.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1352 (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 : 2895
total energy-change (2. order) : 0.4200067E+04 (-0.2353131E+05)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -79406.31343970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.33594424
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.04275332
eigenvalues EBANDS = -1954.79030548
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4200.06662170 eV
energy without entropy = 4200.02386838 energy(sigma->0) = 4200.05237059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) :-0.4608556E+04 (-0.4522984E+04)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -79406.31343970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.33594424
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.00412838
eigenvalues EBANDS = -6563.30806731
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.48976508 eV
energy without entropy = -408.49389346 energy(sigma->0) = -408.49114120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) :-0.5130366E+03 (-0.5106858E+03)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -79406.31343970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.33594424
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02899826
eigenvalues EBANDS = -7076.36954620
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -921.52637408 eV
energy without entropy = -921.55537234 energy(sigma->0) = -921.53604017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.1239338E+02 (-0.1235081E+02)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -79406.31343970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.33594424
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02861323
eigenvalues EBANDS = -7088.76254389
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -933.91975680 eV
energy without entropy = -933.94837003 energy(sigma->0) = -933.92929454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.3801372E+00 (-0.3796083E+00)
number of electron 551.9999872 magnetization
augmentation part 51.7488075 magnetization
Broyden mixing:
rms(total) = 0.80025E+01 rms(broyden)= 0.79970E+01
rms(prec ) = 0.83091E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -79406.31343970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.33594424
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02860881
eigenvalues EBANDS = -7089.14267665
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.29989398 eV
energy without entropy = -934.32850279 energy(sigma->0) = -934.30943025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) : 0.1047427E+03 (-0.4527564E+02)
number of electron 551.9999901 magnetization
augmentation part 42.3201688 magnetization
Broyden mixing:
rms(total) = 0.36995E+01 rms(broyden)= 0.36972E+01
rms(prec ) = 0.37315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -80679.74430628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.29549475
PAW double counting = 45219.07489139 -44840.42536735
entropy T*S EENTRO = 0.11504549
eigenvalues EBANDS = -5769.54628716
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.55716087 eV
energy without entropy = -829.67220636 energy(sigma->0) = -829.59550937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) : 0.3606667E+00 (-0.1421248E+01)
number of electron 551.9999900 magnetization
augmentation part 41.6364566 magnetization
Broyden mixing:
rms(total) = 0.14568E+01 rms(broyden)= 0.14564E+01
rms(prec ) = 0.14868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -80882.10428569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.04931266
PAW double counting = 64303.27246472 -63924.22682663
entropy T*S EENTRO = 0.09101716
eigenvalues EBANDS = -5577.95154472
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.19649421 eV
energy without entropy = -829.28751137 energy(sigma->0) = -829.22683326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) : 0.1217602E+00 (-0.6443148E+00)
number of electron 551.9999902 magnetization
augmentation part 41.8689246 magnetization
Broyden mixing:
rms(total) = 0.65748E+00 rms(broyden)= 0.65699E+00
rms(prec ) = 0.67897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
1.9399 1.1248 0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -80980.31091618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1804.74237930
PAW double counting = 74132.59350697 -73753.35753878
entropy T*S EENTRO = 0.07015223
eigenvalues EBANDS = -5483.48568579
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.07473396 eV
energy without entropy = -829.14488619 energy(sigma->0) = -829.09811804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3549
total energy-change (2. order) : 0.1991449E+00 (-0.1302621E+00)
number of electron 551.9999901 magnetization
augmentation part 41.8166123 magnetization
Broyden mixing:
rms(total) = 0.23786E+00 rms(broyden)= 0.23764E+00
rms(prec ) = 0.25036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
2.4223 1.1045 1.1045 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81059.06875524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.41204028
PAW double counting = 79204.31218371 -78825.61050683
entropy T*S EENTRO = 0.06672957
eigenvalues EBANDS = -5407.66064884
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.87558906 eV
energy without entropy = -828.94231863 energy(sigma->0) = -828.89783225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.1245759E-01 (-0.6065864E-01)
number of electron 551.9999906 magnetization
augmentation part 41.7696070 magnetization
Broyden mixing:
rms(total) = 0.14247E+00 rms(broyden)= 0.14193E+00
rms(prec ) = 0.15821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
2.4742 1.1764 1.1004 0.6749 0.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81109.90520572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.67201367
PAW double counting = 81417.27182048 -81038.70659562
entropy T*S EENTRO = 0.08596779
eigenvalues EBANDS = -5358.97941554
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.88804665 eV
energy without entropy = -828.97401444 energy(sigma->0) = -828.91670258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) : 0.2086052E-01 (-0.3211853E-01)
number of electron 551.9999900 magnetization
augmentation part 41.7666556 magnetization
Broyden mixing:
rms(total) = 0.11105E+00 rms(broyden)= 0.11040E+00
rms(prec ) = 0.12522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
2.4849 1.3481 1.0364 0.8201 0.8201 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81120.26955081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92768722
PAW double counting = 81417.91073050 -81039.30344121
entropy T*S EENTRO = 0.09908311
eigenvalues EBANDS = -5348.90506323
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.86718613 eV
energy without entropy = -828.96626924 energy(sigma->0) = -828.90021384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.1018776E-02 (-0.3203829E-01)
number of electron 551.9999899 magnetization
augmentation part 41.7430893 magnetization
Broyden mixing:
rms(total) = 0.20136E+00 rms(broyden)= 0.19958E+00
rms(prec ) = 0.21550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.5502 1.1656 1.1403 0.9245 0.9245 0.3652 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81123.82323199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06667393
PAW double counting = 81279.12831357 -80900.47990976
entropy T*S EENTRO = 0.10232914
eigenvalues EBANDS = -5345.53371054
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.86616736 eV
energy without entropy = -828.96849650 energy(sigma->0) = -828.90027707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.3531205E-02 (-0.9039394E-01)
number of electron 551.9999902 magnetization
augmentation part 41.7659324 magnetization
Broyden mixing:
rms(total) = 0.65598E-01 rms(broyden)= 0.62520E-01
rms(prec ) = 0.71218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.5389 1.6861 1.0071 0.9208 0.9208 0.4366 0.4366 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81130.67415801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13470040
PAW double counting = 81353.94127962 -80975.25117276
entropy T*S EENTRO = 0.08173880
eigenvalues EBANDS = -5338.76839251
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.86263615 eV
energy without entropy = -828.94437496 energy(sigma->0) = -828.88988242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) :-0.1047949E-02 (-0.3061347E-02)
number of electron 551.9999902 magnetization
augmentation part 41.7647366 magnetization
Broyden mixing:
rms(total) = 0.62134E-01 rms(broyden)= 0.61633E-01
rms(prec ) = 0.70566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
2.5647 2.2624 1.0099 1.0099 0.7562 0.7562 0.3984 0.3984 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81139.79307620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24749632
PAW double counting = 81066.62352224 -80687.88538603
entropy T*S EENTRO = 0.09580868
eigenvalues EBANDS = -5329.82541741
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.86368410 eV
energy without entropy = -828.95949278 energy(sigma->0) = -828.89562033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) : 0.9924409E-02 (-0.7790374E-03)
number of electron 551.9999901 magnetization
augmentation part 41.7627151 magnetization
Broyden mixing:
rms(total) = 0.54795E-01 rms(broyden)= 0.54675E-01
rms(prec ) = 0.65339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
2.6040 2.4612 1.0366 1.0366 0.7839 0.7839 0.4225 0.4225 0.3576 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81147.23037488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.34628747
PAW double counting = 80885.46803335 -80506.69504680
entropy T*S EENTRO = 0.10881055
eigenvalues EBANDS = -5322.52483768
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.85375969 eV
energy without entropy = -828.96257024 energy(sigma->0) = -828.89002988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.1816189E-02 (-0.7834774E-02)
number of electron 551.9999899 magnetization
augmentation part 41.7463917 magnetization
Broyden mixing:
rms(total) = 0.12669E+00 rms(broyden)= 0.12483E+00
rms(prec ) = 0.13670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9741
2.5919 2.4388 1.0275 1.0275 0.8863 0.8863 0.3845 0.3845 0.4180 0.4180
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81150.45034750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.37166665
PAW double counting = 80832.42389636 -80453.64250768
entropy T*S EENTRO = 0.10906060
eigenvalues EBANDS = -5319.34071261
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.85557588 eV
energy without entropy = -828.96463649 energy(sigma->0) = -828.89192942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) : 0.5502752E-02 (-0.1468767E-01)
number of electron 551.9999901 magnetization
augmentation part 41.7638461 magnetization
Broyden mixing:
rms(total) = 0.62619E-01 rms(broyden)= 0.59940E-01
rms(prec ) = 0.69660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
2.6040 2.6040 1.0929 1.0929 1.0402 1.0402 0.4510 0.4510 0.4675 0.3854
0.3854 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81153.21175891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.37537205
PAW double counting = 80835.05412826 -80456.26831055
entropy T*S EENTRO = 0.11058141
eigenvalues EBANDS = -5316.58345369
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.85007313 eV
energy without entropy = -828.96065454 energy(sigma->0) = -828.88693360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) :-0.9631735E-02 (-0.4770376E-03)
number of electron 551.9999901 magnetization
augmentation part 41.7657333 magnetization
Broyden mixing:
rms(total) = 0.69720E-01 rms(broyden)= 0.69629E-01
rms(prec ) = 0.78989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
2.5386 2.5386 1.4566 1.4566 1.0357 1.0357 0.6801 0.6801 0.3666 0.3666
0.4090 0.3615 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49585.67073635
-Hartree energ DENC = -81160.05870746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.38944147
PAW double counting = 80792.34597550 -80413.54997933
entropy T*S EENTRO = 0.11377379
eigenvalues EBANDS = -5309.77357714
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.85970487 eV
energy without entropy = -828.97347865 energy(sigma->0) = -828.89762946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------