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 13:38:38
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 0.376 0.121 0.307- 76 1.62 53 1.63 43 1.63 33 1.63
3 0.301 0.089 0.609- 54 1.63 44 1.63 34 1.64 77 1.65
4 0.102 0.394 0.149- 47 1.61 70 1.62 41 1.63 35 1.67
5 0.095 0.379 0.462- 42 1.60 36 1.62 48 1.63 71 1.63
6 0.353 0.368 0.228- 41 1.63 37 1.63 39 1.63 33 1.63
7 0.347 0.342 0.536- 38 1.64 42 1.64 34 1.66 40 1.67
8 0.131 0.628 0.382- 60 1.62 52 1.62 59 1.63 48 1.63
9 0.382 0.621 0.306- 92 1.62 37 1.62 49 1.63 59 1.63
10 0.341 0.588 0.619- 38 1.62 98 1.63 50 1.63 93 1.67
11 0.115 0.893 0.146- 31 1.61 86 1.62 57 1.63 51 1.67
12 0.090 0.873 0.463- 52 1.62 32 1.62 87 1.63 58 1.64
13 0.362 0.869 0.228- 57 1.62 55 1.63 53 1.63 49 1.63
14 0.348 0.840 0.539- 50 1.62 56 1.62 54 1.63 58 1.63
15 0.627 0.170 0.386- 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 0.817 0.122 0.617- 65 1.64 46 1.65 75 1.65 85 1.66
18 0.599 0.366 0.148- 78 1.61 72 1.63 39 1.63 66 1.67
19 0.602 0.421 0.461- 40 1.62 79 1.62 67 1.63 73 1.63
20 0.849 0.344 0.229- 70 1.62 72 1.62 64 1.62 68 1.62
21 0.842 0.354 0.536- 71 1.58 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 0.878 0.601 0.305- 68 1.62 90 1.62 60 1.62 80 1.62
24 0.808 0.648 0.648- 96 1.63 91 1.63 81 1.66 61 1.67
25 0.606 0.866 0.147- 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 0.844 0.855 0.545- 81 1.64 89 1.64 87 1.68 85 1.72
29 0.964 0.388 0.652- 97 1.63 69 1.64 61 1.65 46 1.67
30 0.545 0.218 0.645- 77 1.62 94 1.63 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 0.187 0.553- 3 1.64 7 1.66
35 0.156 0.267 0.107- 100 0.97 4 1.67
36 0.158 0.275 0.415- 1 1.62 5 1.62
37 0.420 0.488 0.268- 9 1.62 6 1.63
38 0.364 0.435 0.593- 10 1.62 7 1.64
39 0.467 0.308 0.184- 6 1.63 18 1.63
40 0.450 0.374 0.480- 19 1.62 7 1.67
41 0.224 0.434 0.194- 6 1.63 4 1.63
42 0.202 0.408 0.513- 5 1.60 7 1.64
43 0.269 0.069 0.356- 1 1.63 2 1.63
44 0.154 0.065 0.640- 108 0.98 3 1.63
45 0.016 0.144 0.336- 16 1.62 1 1.62
46 0.900 0.230 0.659- 17 1.65 29 1.67
47 0.053 0.519 0.109- 101 1.00 4 1.61
48 0.073 0.526 0.431- 5 1.63 8 1.63
49 0.310 0.741 0.268- 9 1.63 13 1.63
50 0.384 0.690 0.566- 14 1.62 10 1.63
51 0.168 0.761 0.106- 102 0.97 11 1.67
52 0.146 0.777 0.412- 12 1.62 8 1.62
53 0.424 0.991 0.268- 2 1.63 13 1.63
54 0.379 0.948 0.591- 3 1.63 14 1.63
55 0.478 0.808 0.185- 13 1.63 25 1.63
56 0.442 0.869 0.483- 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 0.279 0.576 0.358- 8 1.63 9 1.63
60 0.031 0.641 0.327- 23 1.62 8 1.62
61 0.912 0.535 0.680- 29 1.65 24 1.67
62 0.560 0.987 0.104- 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 0.787 0.203 0.557- 21 1.64 17 1.64
66 0.652 0.236 0.108- 104 0.97 18 1.67
67 0.661 0.324 0.410- 15 1.63 19 1.63
68 0.881 0.444 0.283- 23 1.62 20 1.62
69 0.932 0.427 0.586- 21 1.61 29 1.64
70 0.977 0.328 0.186- 20 1.62 4 1.62
71 0.948 0.325 0.487- 21 1.58 5 1.63
72 0.718 0.404 0.194- 20 1.62 18 1.63
73 0.708 0.435 0.514- 21 1.61 19 1.63
74 0.761 0.096 0.360- 15 1.62 16 1.62
75 0.668 0.102 0.650- 17 1.65 30 1.66
76 0.510 0.185 0.338- 15 1.62 2 1.62
77 0.395 0.157 0.661- 30 1.62 3 1.65
78 0.556 0.488 0.105- 105 1.00 18 1.61
79 0.590 0.578 0.438- 19 1.62 22 1.62
80 0.828 0.695 0.251- 23 1.62 27 1.63
81 0.844 0.718 0.585- 28 1.64 24 1.66
82 0.656 0.735 0.107- 106 0.97 25 1.66
83 0.650 0.830 0.411- 26 1.62 22 1.62
84 0.891 0.943 0.281- 16 1.62 27 1.63
85 0.888 0.979 0.594- 17 1.66 28 1.72
86 0.987 0.833 0.183- 27 1.62 11 1.62
87 0.938 0.827 0.486- 12 1.63 28 1.68
88 0.729 0.908 0.191- 27 1.62 25 1.63
89 0.695 0.905 0.519- 28 1.64 26 1.66
90 0.778 0.621 0.360- 22 1.61 23 1.62
91 0.669 0.559 0.636- 113 1.36 24 1.63
92 0.522 0.680 0.334- 22 1.62 9 1.62
93 0.448 0.576 0.674- 113 1.40 10 1.67
94 0.576 0.359 0.680- 113 1.39 30 1.63
95 0.534 0.249 0.575- 107 0.99 30 1.66
96 0.792 0.766 0.697- 109 0.97 24 1.63
97 0.120 0.374 0.676- 110 0.98 29 1.63
98 0.194 0.644 0.642- 111 0.98 10 1.63
99 0.105 0.111 0.107- 31 1.00
100 0.202 0.297 0.072- 35 0.97
101 0.098 0.611 0.109- 47 1.00
102 0.212 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 0.582 0.108- 78 1.00
106 0.696 0.761 0.071- 82 0.97
107 0.615 0.219 0.554- 95 0.99
108 0.082 0.010 0.622- 44 0.98
109 0.728 0.842 0.691- 96 0.97
110 0.153 0.280 0.680- 97 0.98
111 0.154 0.598 0.675- 98 0.98
112 0.436 0.623 0.741- 114 0.96
113 0.566 0.497 0.665- 91 1.36 94 1.39 93 1.40
114 0.462 0.630 0.781- 112 0.96
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)
0.129945160 0.126870100 0.385733700
0.375614310 0.120768650 0.306869440
0.301289670 0.088584920 0.609429500
0.102324370 0.394313570 0.149394190
0.095320210 0.378767670 0.462285090
0.353363630 0.367655570 0.228347380
0.346618150 0.342166330 0.535624590
0.130750470 0.627994560 0.381691830
0.381507150 0.621064550 0.306379950
0.341275610 0.588135110 0.618846280
0.115411030 0.892828250 0.146301200
0.090182320 0.872799780 0.463281830
0.361515060 0.868559300 0.228212720
0.348332480 0.839549840 0.539429610
0.626690450 0.170005510 0.386447630
0.871361290 0.095718430 0.307919070
0.816696050 0.122339300 0.617290040
0.598560950 0.365815880 0.148256250
0.601914010 0.421495300 0.460703450
0.848796660 0.344363860 0.229205080
0.842286070 0.353874870 0.536268820
0.634069150 0.675631340 0.384863630
0.877758740 0.601435210 0.304793130
0.808139400 0.648371460 0.647845360
0.605867540 0.866341490 0.147318640
0.591934200 0.921687510 0.462943920
0.858894250 0.847115480 0.226153470
0.844015830 0.855434000 0.544551660
0.964299370 0.388241750 0.652162930
0.544624360 0.218443280 0.644898500
0.073366990 0.014026910 0.103071330
0.083281560 0.027545630 0.438207630
0.303253180 0.239566870 0.268133670
0.289630940 0.186733330 0.552666900
0.156196880 0.267486150 0.107320520
0.157966620 0.275379760 0.414708670
0.419953200 0.488386280 0.267611090
0.364224460 0.434832780 0.593475030
0.466964950 0.307732990 0.183811000
0.450224170 0.373743600 0.480380290
0.224498210 0.434316920 0.194126000
0.201674380 0.408194430 0.512693730
0.269122750 0.069067360 0.356019420
0.153549520 0.065305080 0.640251850
0.015796300 0.143508320 0.335851480
0.900266860 0.229692780 0.658967080
0.052571370 0.519145490 0.109434540
0.072682780 0.525901440 0.430992130
0.310106060 0.740966060 0.267957210
0.383538890 0.690241740 0.566410410
0.167585050 0.761427460 0.106379060
0.145828040 0.777099750 0.411850200
0.423537590 0.991057590 0.268024770
0.378774420 0.947827710 0.590769090
0.478382670 0.808212870 0.185318600
0.441623880 0.869051300 0.483363000
0.235303870 0.933792630 0.191896660
0.189120490 0.859747160 0.519523370
0.278866580 0.576180100 0.358146900
0.030512930 0.641117890 0.326710820
0.911568550 0.535261930 0.679601910
0.559756140 0.986625590 0.104240020
0.577333460 0.079072810 0.441226560
0.819221510 0.193728760 0.256215560
0.786740590 0.203159470 0.557084940
0.652283110 0.235638520 0.108003140
0.660600310 0.323505590 0.409937820
0.880868330 0.443702740 0.283284840
0.931663230 0.426612750 0.585520740
0.976907440 0.328136370 0.185621620
0.948246860 0.325309800 0.486851990
0.718056400 0.404126040 0.194275720
0.708478710 0.434550480 0.514313140
0.760593330 0.096318220 0.359555450
0.668468870 0.101838440 0.650309040
0.510049310 0.184773500 0.337649190
0.394713790 0.156722560 0.661098790
0.555988550 0.487818640 0.105447310
0.589657370 0.577843250 0.437796460
0.827946220 0.694507400 0.251156610
0.844273150 0.717676090 0.584808300
0.656399000 0.734686200 0.107239290
0.650232030 0.829541180 0.410659000
0.891356710 0.943430480 0.281301270
0.888288120 0.978722690 0.593685750
0.986895190 0.833438500 0.182594240
0.938442850 0.827417930 0.485735770
0.728563300 0.908355330 0.191361400
0.695330230 0.905455190 0.519037050
0.778009040 0.620843320 0.359505100
0.669284610 0.559261800 0.636079290
0.521974640 0.680263930 0.333944550
0.447884320 0.575651890 0.674328700
0.576165650 0.359483460 0.680013990
0.533702200 0.248828840 0.575241320
0.791507710 0.766257000 0.696735500
0.120153810 0.373808900 0.676460140
0.194024080 0.644341260 0.641589410
0.104945260 0.110883560 0.107179810
0.201518300 0.296639040 0.072459220
0.097733460 0.610922720 0.109474770
0.211832250 0.786949190 0.070777870
0.594149990 0.082754340 0.107957120
0.690893450 0.262887350 0.071500090
0.594420300 0.582456640 0.108229130
0.696382160 0.760621410 0.070823400
0.615301200 0.219349530 0.553643420
0.082445450 0.009616810 0.622053100
0.728141040 0.841617790 0.690620500
0.153065090 0.279602310 0.680309030
0.154320970 0.597807370 0.674548680
0.435763690 0.622593260 0.741185830
0.565756310 0.496849540 0.664911310
0.462288720 0.630333400 0.780520740
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)
0.12994516 0.12687010 0.38573370
0.37561431 0.12076865 0.30686944
0.30128967 0.08858492 0.60942950
0.10232437 0.39431357 0.14939419
0.09532021 0.37876767 0.46228509
0.35336363 0.36765557 0.22834738
0.34661815 0.34216633 0.53562459
0.13075047 0.62799456 0.38169183
0.38150715 0.62106455 0.30637995
0.34127561 0.58813511 0.61884628
0.11541103 0.89282825 0.14630120
0.09018232 0.87279978 0.46328183
0.36151506 0.86855930 0.22821272
0.34833248 0.83954984 0.53942961
0.62669045 0.17000551 0.38644763
0.87136129 0.09571843 0.30791907
0.81669605 0.12233930 0.61729004
0.59856095 0.36581588 0.14825625
0.60191401 0.42149530 0.46070345
0.84879666 0.34436386 0.22920508
0.84228607 0.35387487 0.53626882
0.63406915 0.67563134 0.38486363
0.87775874 0.60143521 0.30479313
0.80813940 0.64837146 0.64784536
0.60586754 0.86634149 0.14731864
0.59193420 0.92168751 0.46294392
0.85889425 0.84711548 0.22615347
0.84401583 0.85543400 0.54455166
0.96429937 0.38824175 0.65216293
0.54462436 0.21844328 0.64489850
0.07336699 0.01402691 0.10307133
0.08328156 0.02754563 0.43820763
0.30325318 0.23956687 0.26813367
0.28963094 0.18673333 0.55266690
0.15619688 0.26748615 0.10732052
0.15796662 0.27537976 0.41470867
0.41995320 0.48838628 0.26761109
0.36422446 0.43483278 0.59347503
0.46696495 0.30773299 0.18381100
0.45022417 0.37374360 0.48038029
0.22449821 0.43431692 0.19412600
0.20167438 0.40819443 0.51269373
0.26912275 0.06906736 0.35601942
0.15354952 0.06530508 0.64025185
0.01579630 0.14350832 0.33585148
0.90026686 0.22969278 0.65896708
0.05257137 0.51914549 0.10943454
0.07268278 0.52590144 0.43099213
0.31010606 0.74096606 0.26795721
0.38353889 0.69024174 0.56641041
0.16758505 0.76142746 0.10637906
0.14582804 0.77709975 0.41185020
0.42353759 0.99105759 0.26802477
0.37877442 0.94782771 0.59076909
0.47838267 0.80821287 0.18531860
0.44162388 0.86905130 0.48336300
0.23530387 0.93379263 0.19189666
0.18912049 0.85974716 0.51952337
0.27886658 0.57618010 0.35814690
0.03051293 0.64111789 0.32671082
0.91156855 0.53526193 0.67960191
0.55975614 0.98662559 0.10424002
0.57733346 0.07907281 0.44122656
0.81922151 0.19372876 0.25621556
0.78674059 0.20315947 0.55708494
0.65228311 0.23563852 0.10800314
0.66060031 0.32350559 0.40993782
0.88086833 0.44370274 0.28328484
0.93166323 0.42661275 0.58552074
0.97690744 0.32813637 0.18562162
0.94824686 0.32530980 0.48685199
0.71805640 0.40412604 0.19427572
0.70847871 0.43455048 0.51431314
0.76059333 0.09631822 0.35955545
0.66846887 0.10183844 0.65030904
0.51004931 0.18477350 0.33764919
0.39471379 0.15672256 0.66109879
0.55598855 0.48781864 0.10544731
0.58965737 0.57784325 0.43779646
0.82794622 0.69450740 0.25115661
0.84427315 0.71767609 0.58480830
0.65639900 0.73468620 0.10723929
0.65023203 0.82954118 0.41065900
0.89135671 0.94343048 0.28130127
0.88828812 0.97872269 0.59368575
0.98689519 0.83343850 0.18259424
0.93844285 0.82741793 0.48573577
0.72856330 0.90835533 0.19136140
0.69533023 0.90545519 0.51903705
0.77800904 0.62084332 0.35950510
0.66928461 0.55926180 0.63607929
0.52197464 0.68026393 0.33394455
0.44788432 0.57565189 0.67432870
0.57616565 0.35948346 0.68001399
0.53370220 0.24882884 0.57524132
0.79150771 0.76625700 0.69673550
0.12015381 0.37380890 0.67646014
0.19402408 0.64434126 0.64158941
0.10494526 0.11088356 0.10717981
0.20151830 0.29663904 0.07245922
0.09773346 0.61092272 0.10947477
0.21183225 0.78694919 0.07077787
0.59414999 0.08275434 0.10795712
0.69089345 0.26288735 0.07150009
0.59442030 0.58245664 0.10822913
0.69638216 0.76062141 0.07082340
0.61530120 0.21934953 0.55364342
0.08244545 0.00961681 0.62205310
0.72814104 0.84161779 0.69062050
0.15306509 0.27960231 0.68030903
0.15432097 0.59780737 0.67454868
0.43576369 0.62259326 0.74118583
0.56575631 0.49684954 0.66491131
0.46228872 0.63033340 0.78052074
position of ions in cartesian coordinates (Angst):
1.26622722 1.23626285 9.03684569
3.66010603 1.17680837 7.18923904
2.93586296 0.86319981 14.27751931
0.99708141 3.84231761 3.49995928
0.92883063 3.69083338 10.83026716
3.44328829 3.58255352 5.34964935
3.37755817 3.33417821 12.54844149
1.27407442 6.11937995 8.94215405
3.71752775 6.05185172 7.17777143
3.32549875 5.73097672 14.49813262
1.12460201 8.70000417 3.42749770
0.87876538 8.50484035 10.85361846
3.52271843 8.46351976 5.34649458
3.39426315 8.18084230 12.63758429
6.10667229 1.65658809 9.05357141
8.49082325 0.93271101 7.21382944
7.95814765 1.19211329 14.46167352
5.83256944 3.56462700 3.47329998
5.86524273 4.10718508 10.79321300
8.27094627 3.35559165 5.36974327
8.20750500 3.44826997 12.56353431
6.17857270 6.58356798 9.01646197
8.55316205 5.86057715 7.14059592
7.87476892 6.31793899 15.17751378
5.90376719 8.44190871 3.45133396
5.76799626 8.98121804 10.84570202
8.36934042 8.25456431 5.29825113
8.22436033 8.33562263 12.75758203
9.39644164 3.78315185 15.27866443
5.30699404 2.12858122 15.10847569
0.71491143 0.13668270 2.41472214
0.81152217 0.26841343 10.26618813
2.95499603 2.33441624 6.28174982
2.82225656 1.81958932 12.94770328
1.52203238 2.60647064 2.51427080
1.53927729 2.68338850 9.71566201
4.09215837 4.75899220 6.26950698
3.54911969 4.23714975 13.90374309
4.55025590 2.99864873 4.30626529
4.38712838 3.64187724 11.25419571
2.18758240 4.23212305 4.54792181
1.96517969 3.97757715 12.01122464
2.62241820 0.67301446 8.34070905
1.49623566 0.63635360 14.99961546
0.15392420 1.39839099 7.86822100
8.77248837 2.23819995 15.43806988
0.51227225 5.05871978 2.56379738
0.70824427 5.12455192 10.09714570
3.02177268 7.22021040 6.27761577
3.73732568 6.72593639 13.26968183
1.63300235 7.41959283 2.49221458
1.42099509 7.57230864 9.64869469
4.12708581 9.65718230 6.27919854
3.69089916 9.23593651 13.84034919
4.66151382 7.87548483 4.34158486
4.30332441 8.46831396 11.32407369
2.29287621 9.09917420 4.49569354
1.84285057 8.37765145 12.17122726
2.71736519 5.61448327 8.39055097
0.29732775 6.24725788 7.65407654
8.88261565 5.21576353 15.92149607
5.45444295 9.61399547 2.44210183
5.62572198 0.77051076 10.33691466
7.98275654 1.88775503 6.00253615
7.66625207 1.97965089 13.05120771
6.35605535 2.29613714 2.53026300
6.43710081 3.15234199 9.60389207
8.58346289 4.32358148 6.63670658
9.07842465 4.15705115 13.71739253
9.51929871 3.19746579 4.34868391
9.24002084 3.16992279 11.40581263
6.99697134 3.93793345 4.55142940
6.90364326 4.23439893 12.04916366
7.41146480 0.93855556 8.42355002
6.51377458 0.99234635 15.23523209
4.97008369 1.80049211 7.91033718
3.84621748 1.52715478 15.48801090
5.41773035 4.75346093 2.47038584
5.74581010 5.63068954 10.25655537
8.06777291 6.76750235 5.88401669
8.22686774 6.99326548 13.70070171
6.39616190 7.15901743 2.51236777
6.33606897 8.08331471 9.62078764
8.68566502 9.19308849 6.59023614
8.65576369 9.53698708 13.90867977
9.61662254 8.12129144 4.27775942
9.14448743 8.06262508 11.37966218
7.09935394 8.85130501 4.48315364
6.77552027 8.82304512 12.15983392
7.58116905 6.04969598 8.42237044
6.52172341 5.44962594 14.90186206
5.08628792 6.62870942 7.82354606
4.36432814 5.60933622 15.79795700
5.61434247 3.50292187 15.93115015
5.20056502 2.42466784 13.47656957
7.71270441 7.46665341 16.32289634
1.17081717 3.64251354 15.84789169
1.89063272 6.27866743 15.03095139
1.02262020 1.08048489 2.51097429
1.96365880 2.89054573 1.69755142
0.95234611 5.95302648 2.56473988
2.06416123 7.66828473 1.65816129
5.78958763 0.80638477 2.52918486
6.73228686 2.56165846 1.67508123
5.79222162 5.67564389 2.53555742
6.78577061 7.41173842 1.65922795
5.99569179 2.13741201 12.97058088
0.80337485 0.09370927 14.57326097
7.09523930 8.20099306 16.17963608
1.49151522 2.72453438 15.93806226
1.50375291 5.82522631 15.80311062
4.24622084 6.06674796 17.36426445
5.51291053 4.84146091 15.57732940
4.50468922 6.14217036 18.28579013
--------------------------------------------------------------------------------------------------------
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 434982. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11806. 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 1343
Maximum index for augmentation-charges 1354 (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 : 2877
total energy-change (2. order) : 0.4216941E+04 (-0.2351637E+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 = 49181.90897513
-Hartree energ DENC = -78992.93266016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.43657903
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = -0.01229688
eigenvalues EBANDS = -1947.58070470
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.94082539 eV
energy without entropy = 4216.95312227 energy(sigma->0) = 4216.94492435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.4624993E+04 (-0.4536363E+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 = 49181.90897513
-Hartree energ DENC = -78992.93266016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.43657903
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02497723
eigenvalues EBANDS = -6572.61146973
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.05266554 eV
energy without entropy = -408.07764277 energy(sigma->0) = -408.06099128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.5147745E+03 (-0.5125178E+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 = 49181.90897513
-Hartree energ DENC = -78992.93266016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.43657903
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13305620
eigenvalues EBANDS = -7087.49409320
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -922.82721004 eV
energy without entropy = -922.96026624 energy(sigma->0) = -922.87156210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.1228870E+02 (-0.1224915E+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 = 49181.90897513
-Hartree energ DENC = -78992.93266016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.43657903
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13964193
eigenvalues EBANDS = -7099.78937459
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.11590570 eV
energy without entropy = -935.25554763 energy(sigma->0) = -935.16245301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.3871557E+00 (-0.3866409E+00)
number of electron 551.9999784 magnetization
augmentation part 51.7673980 magnetization
Broyden mixing:
rms(total) = 0.80121E+01 rms(broyden)= 0.80064E+01
rms(prec ) = 0.83191E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -78992.93266016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.43657903
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13869269
eigenvalues EBANDS = -7100.17558103
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.50306138 eV
energy without entropy = -935.64175407 energy(sigma->0) = -935.54929227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) : 0.1048524E+03 (-0.4561928E+02)
number of electron 551.9999824 magnetization
augmentation part 42.3452262 magnetization
Broyden mixing:
rms(total) = 0.36937E+01 rms(broyden)= 0.36914E+01
rms(prec ) = 0.37259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
1.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80266.66333046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.52745634
PAW double counting = 45264.31799957 -44885.68407654
entropy T*S EENTRO = 0.05429216
eigenvalues EBANDS = -5780.11458802
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.65063988 eV
energy without entropy = -830.70493204 energy(sigma->0) = -830.66873726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) : 0.4125189E+00 (-0.1433229E+01)
number of electron 551.9999826 magnetization
augmentation part 41.6859062 magnetization
Broyden mixing:
rms(total) = 0.14560E+01 rms(broyden)= 0.14558E+01
rms(prec ) = 0.14832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
1.2483 1.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80470.64537537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.43281755
PAW double counting = 64372.13311578 -63993.11440001
entropy T*S EENTRO = 0.05645039
eigenvalues EBANDS = -5587.01233637
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.23812096 eV
energy without entropy = -830.29457135 energy(sigma->0) = -830.25693776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) : 0.2861478E+00 (-0.1413765E+00)
number of electron 551.9999824 magnetization
augmentation part 41.8983331 magnetization
Broyden mixing:
rms(total) = 0.57579E+00 rms(broyden)= 0.57569E+00
rms(prec ) = 0.59423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
1.0859 1.0859 2.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80567.47439959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.40174064
PAW double counting = 74639.67296117 -74260.66974367
entropy T*S EENTRO = 0.07225519
eigenvalues EBANDS = -5493.86639401
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.95197320 eV
energy without entropy = -830.02422839 energy(sigma->0) = -829.97605826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.1124963E-01 (-0.1626405E+00)
number of electron 551.9999827 magnetization
augmentation part 41.8121689 magnetization
Broyden mixing:
rms(total) = 0.16025E+00 rms(broyden)= 0.15993E+00
rms(prec ) = 0.17305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
2.5005 1.1225 1.1225 0.7130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80679.60056730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.51846953
PAW double counting = 81264.92138088 -80886.42776635
entropy T*S EENTRO = 0.05212480
eigenvalues EBANDS = -5386.33847147
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.96322282 eV
energy without entropy = -830.01534763 energy(sigma->0) = -829.98059776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) : 0.3096441E-01 (-0.2127460E-01)
number of electron 551.9999825 magnetization
augmentation part 41.7889175 magnetization
Broyden mixing:
rms(total) = 0.10208E+00 rms(broyden)= 0.10194E+00
rms(prec ) = 0.11129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
2.5247 1.2203 1.0964 0.7652 0.7652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80701.68842762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.31380085
PAW double counting = 81712.37552492 -81333.88845679
entropy T*S EENTRO = 0.05560355
eigenvalues EBANDS = -5365.01191040
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.93225842 eV
energy without entropy = -829.98786197 energy(sigma->0) = -829.95079294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) : 0.7135955E-02 (-0.1161185E-01)
number of electron 551.9999826 magnetization
augmentation part 41.7897592 magnetization
Broyden mixing:
rms(total) = 0.79704E-01 rms(broyden)= 0.79475E-01
rms(prec ) = 0.90168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.5499 1.3535 1.0656 0.9110 0.9110 0.4711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80710.71398764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.47948588
PAW double counting = 81534.64662145 -81156.10701541
entropy T*S EENTRO = 0.06912046
eigenvalues EBANDS = -5356.21095427
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.92512246 eV
energy without entropy = -829.99424292 energy(sigma->0) = -829.94816262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) : 0.3602568E-02 (-0.1034820E-01)
number of electron 551.9999824 magnetization
augmentation part 41.7894317 magnetization
Broyden mixing:
rms(total) = 0.55953E-01 rms(broyden)= 0.55559E-01
rms(prec ) = 0.66132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.5421 1.6037 0.9166 0.9166 0.9996 0.8015 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80719.98152239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.59566999
PAW double counting = 81380.72126428 -81002.14102378
entropy T*S EENTRO = 0.07329271
eigenvalues EBANDS = -5347.10080778
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.92151990 eV
energy without entropy = -829.99481261 energy(sigma->0) = -829.94595080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) :-0.2815879E-03 (-0.4985668E-02)
number of electron 551.9999824 magnetization
augmentation part 41.7901311 magnetization
Broyden mixing:
rms(total) = 0.49187E-01 rms(broyden)= 0.48888E-01
rms(prec ) = 0.57913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.5478 1.6713 0.9942 0.9942 0.9702 0.9702 0.4131 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80724.74897466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.65776974
PAW double counting = 81229.73070031 -80851.11721016
entropy T*S EENTRO = 0.07643054
eigenvalues EBANDS = -5342.43212432
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.92180148 eV
energy without entropy = -829.99823202 energy(sigma->0) = -829.94727833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3531
total energy-change (2. order) : 0.1350684E-02 (-0.2865069E-02)
number of electron 551.9999825 magnetization
augmentation part 41.7890564 magnetization
Broyden mixing:
rms(total) = 0.23788E-01 rms(broyden)= 0.23526E-01
rms(prec ) = 0.31175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.5891 2.2114 1.0976 1.0976 1.0055 0.9588 0.9588 0.3673 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80730.55030593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.70935940
PAW double counting = 81159.80284509 -80781.17185223
entropy T*S EENTRO = 0.07539977
eigenvalues EBANDS = -5336.69750398
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.92045080 eV
energy without entropy = -829.99585057 energy(sigma->0) = -829.94558406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) :-0.2664470E-02 (-0.2011118E-02)
number of electron 551.9999824 magnetization
augmentation part 41.7904130 magnetization
Broyden mixing:
rms(total) = 0.23212E-01 rms(broyden)= 0.23089E-01
rms(prec ) = 0.28511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.6359 2.4405 1.0109 1.0109 1.1206 1.1206 0.9399 0.4254 0.3725 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80742.00817149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.80252851
PAW double counting = 81011.96332947 -80633.28632599
entropy T*S EENTRO = 0.07778394
eigenvalues EBANDS = -5325.38386678
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.92311527 eV
energy without entropy = -830.00089921 energy(sigma->0) = -829.94904325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.6838009E-03 (-0.3917235E-03)
number of electron 551.9999824 magnetization
augmentation part 41.7903520 magnetization
Broyden mixing:
rms(total) = 0.12195E-01 rms(broyden)= 0.12174E-01
rms(prec ) = 0.16802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
2.5741 2.4839 1.1248 1.1248 1.1276 1.1276 0.8267 0.8267 0.5395 0.3743
0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80746.58119665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.83093016
PAW double counting = 80977.69049408 -80599.00241859
entropy T*S EENTRO = 0.07890872
eigenvalues EBANDS = -5320.85212386
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.92379907 eV
energy without entropy = -830.00270779 energy(sigma->0) = -829.95010198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) :-0.2957245E-02 (-0.4799078E-03)
number of electron 551.9999825 magnetization
augmentation part 41.7901450 magnetization
Broyden mixing:
rms(total) = 0.11230E-01 rms(broyden)= 0.11149E-01
rms(prec ) = 0.14442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
3.0372 2.5938 1.6006 1.1558 1.1558 0.9941 0.9139 0.9139 0.6224 0.6224
0.3729 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80753.03631417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.85029508
PAW double counting = 80998.43646893 -80619.74615365
entropy T*S EENTRO = 0.08065241
eigenvalues EBANDS = -5314.42331198
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.92675632 eV
energy without entropy = -830.00740872 energy(sigma->0) = -829.95364045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) :-0.2673001E-02 (-0.2613599E-03)
number of electron 551.9999825 magnetization
augmentation part 41.7900315 magnetization
Broyden mixing:
rms(total) = 0.67785E-02 rms(broyden)= 0.67435E-02
rms(prec ) = 0.89298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.9623 2.6593 1.7966 1.1216 1.1007 1.1007 1.0141 1.0141 0.6247 0.6247
0.5459 0.3741 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49181.90897513
-Hartree energ DENC = -80760.02522576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.88063193
PAW double counting = 80989.47838013 -80610.78096136
entropy T*S EENTRO = 0.08300485
eigenvalues EBANDS = -5307.47686617
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.92942932 eV
energy without entropy = -830.01243416 energy(sigma->0) = -829.95709760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------