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 2025.06.12 20:11:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = response tensor, two B(C)3, Si22B2C10N8O30H33 modify from 513/605/606
PREC = Normal
ENCUT = 400.000
IBRION = 8
NSW = 1
ISIF = 2
NELMIN = 6
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LEPSILON = .TRUE.
LRPA = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -5
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.73 1.11 0.75 0.82 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 5 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: response tensor, two B(C)3, Si22B2C10N8O
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 0.506 0.648 0.844- 89 1.10 63 1.44 11 1.47 71 1.62
2 0.836 0.533 0.800- 90 1.10 102 1.10 26 1.44 54 1.87
3 0.512 0.419 0.699- 100 1.10 101 1.10 71 1.56 55 1.84
4 0.866 0.049 0.321- 85 1.10 81 1.11 51 1.87 62 1.87
5 0.630 0.636 0.601- 104 1.10 103 1.11 71 1.57 57 1.84
6 0.125 0.383 0.025- 86 1.10 82 1.10 70 1.47 49 1.86
7 0.890 0.024 0.751- 83 1.10 87 1.10 58 1.86 50 1.86
8 0.154 0.454 0.389- 98 1.09 96 1.11 72 1.55 47 1.83
9 0.418 0.494 0.380- 88 1.09 84 1.10 72 1.59 45 1.87
10 0.297 0.296 0.533- 99 1.09 97 1.10 72 1.58 44 1.85
11 0.625 0.674 0.922- 1 1.47 43 1.63
12 0.510 0.434 0.108- 41 1.65 45 1.66
13 0.274 0.105 0.343- 56 1.62 44 1.66
14 0.235 0.126 0.078- 56 1.61 49 1.63
15 0.633 0.943 0.942- 46 1.63 43 1.64
16 0.353 0.309 0.922- 49 1.66 41 1.69
17 0.589 0.789 0.150- 59 1.63 43 1.65
18 0.421 0.035 0.831- 46 1.64 48 1.64
19 0.477 0.119 0.072- 46 1.62 52 1.65
20 0.821 0.753 0.307- 51 1.63 61 1.63
21 0.621 0.198 0.864- 55 1.65 46 1.66
22 0.542 0.144 0.627- 48 1.65 55 1.65
23 0.056 0.660 0.912- 60 1.68 53 1.69
24 0.132 0.153 0.848- 49 1.66 50 1.66
25 0.705 0.892 0.490- 51 1.63 57 1.63
26 0.874 0.655 0.739- 2 1.44 60 1.67
27 0.092 0.782 0.127- 53 1.64 42 1.64
28 0.749 0.296 0.652- 54 1.64 55 1.64
29 0.912 0.283 0.851- 54 1.64 50 1.64
30 0.693 0.515 0.277- 61 1.64 45 1.69
31 0.489 0.787 0.398- 59 1.64 57 1.66
32 0.522 0.875 0.657- 48 1.62 57 1.63
33 0.954 0.861 0.508- 51 1.65 58 1.65
34 0.344 0.871 0.196- 59 1.65 42 1.65
35 0.558 0.008 0.286- 59 1.63 52 1.63
36 0.095 0.599 0.631- 60 1.66 47 1.67
37 0.984 0.372 0.605- 54 1.64 47 1.66
38 0.907 0.545 0.424- 61 1.65 47 1.66
39 0.921 0.582 0.149- 53 1.68 61 1.68
40 0.952 0.091 0.030- 50 1.66 62 1.69
41 0.382 0.448 0.009- 12 1.65 16 1.69 70 1.71 63 1.72
42 0.213 0.783 0.235- 91 1.47 94 1.48 27 1.64 34 1.65
43 0.670 0.801 0.010- 11 1.63 15 1.64 17 1.65 64 1.74
44 0.235 0.128 0.500- 13 1.66 65 1.70 69 1.73 10 1.85
45 0.549 0.432 0.266- 12 1.66 30 1.69 67 1.72 9 1.87
46 0.540 0.074 0.933- 19 1.62 15 1.63 18 1.64 21 1.66
47 0.034 0.499 0.516- 38 1.66 37 1.66 36 1.67 8 1.83
48 0.452 0.017 0.674- 32 1.62 18 1.64 22 1.65 65 1.66
49 0.213 0.235 0.963- 14 1.63 24 1.66 16 1.66 6 1.86
50 0.972 0.134 0.873- 29 1.64 40 1.66 24 1.66 7 1.86
51 0.837 0.885 0.398- 25 1.63 20 1.63 33 1.65 4 1.87
52 0.574 0.142 0.199- 35 1.63 19 1.65 67 1.70 68 1.70
53 0.974 0.703 0.051- 27 1.64 39 1.68 23 1.69 64 1.72
54 0.873 0.370 0.722- 28 1.64 29 1.64 37 1.64 2 1.87
55 0.604 0.264 0.716- 28 1.64 21 1.65 22 1.65 3 1.84
56 0.172 0.101 0.221- 92 1.47 95 1.47 14 1.61 13 1.62
57 0.584 0.796 0.531- 25 1.63 32 1.63 31 1.66 5 1.84
58 0.007 0.960 0.626- 33 1.65 69 1.74 66 1.76 7 1.86
59 0.495 0.864 0.256- 35 1.63 17 1.63 31 1.64 34 1.65
60 0.034 0.691 0.751- 36 1.66 26 1.67 23 1.68 66 1.73
61 0.833 0.594 0.288- 20 1.63 30 1.64 38 1.65 39 1.68
62 0.872 0.146 0.165- 93 1.48 68 1.68 40 1.69 4 1.87
63 0.401 0.588 0.917- 73 1.02 1 1.44 41 1.72
64 0.841 0.803 0.020- 74 1.03 53 1.72 43 1.74
65 0.317 0.008 0.581- 75 1.02 48 1.66 44 1.70
66 0.097 0.846 0.721- 76 1.03 60 1.73 58 1.76
67 0.560 0.268 0.308- 77 1.02 52 1.70 45 1.72
68 0.716 0.165 0.113- 78 1.02 62 1.68 52 1.70
69 0.075 0.096 0.547- 79 1.03 44 1.73 58 1.74
70 0.233 0.454 0.088- 80 1.01 6 1.47 41 1.71
71 0.554 0.566 0.716- 3 1.56 5 1.57 1 1.62
72 0.295 0.411 0.429- 8 1.55 10 1.58 9 1.59
73 0.324 0.650 0.933- 63 1.02
74 0.871 0.900 0.016- 64 1.03
75 0.269 0.919 0.590- 65 1.02
76 0.137 0.888 0.804- 66 1.03
77 0.517 0.244 0.395- 67 1.02
78 0.706 0.227 0.034- 68 1.02
79 0.021 0.180 0.562- 69 1.03
80 0.207 0.532 0.145- 70 1.01
81 0.788 0.108 0.371- 4 1.11
82 0.079 0.439 0.945- 6 1.10
83 0.811 0.084 0.706- 7 1.10
84 0.476 0.524 0.467- 9 1.10
85 0.955 0.079 0.374- 4 1.10
86 0.047 0.361 0.096- 6 1.10
87 0.842 0.940 0.799- 7 1.10
88 0.384 0.588 0.339- 9 1.09
89 0.469 0.743 0.810- 1 1.10
90 0.729 0.538 0.818- 2 1.10
91 0.264 0.648 0.235- 42 1.47
92 0.102 0.974 0.222- 56 1.47
93 0.917 0.281 0.197- 62 1.48
94 0.164 0.815 0.368- 42 1.48
95 0.076 0.206 0.248- 56 1.47
96 0.103 0.371 0.340- 8 1.11
97 0.245 0.332 0.622- 10 1.10
98 0.150 0.536 0.319- 8 1.09
99 0.396 0.270 0.565- 10 1.09
100 0.414 0.404 0.742- 3 1.10
101 0.501 0.410 0.591- 3 1.10
102 0.876 0.525 0.900- 2 1.10
103 0.721 0.676 0.649- 5 1.11
104 0.666 0.568 0.526- 5 1.10
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 1048.7721
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
position of ions in fractional coordinates (direct lattice)
0.506172280 0.647627920 0.843692860
0.835837970 0.533217860 0.799689290
0.511859780 0.419376490 0.698731210
0.865680410 0.049039050 0.321209780
0.630375050 0.636156900 0.601235050
0.124992630 0.382684190 0.025221910
0.889725190 0.024498390 0.750768260
0.153894180 0.454315640 0.389102140
0.418359210 0.494281050 0.379572870
0.296655990 0.295932540 0.533444290
0.624711630 0.674250570 0.922476980
0.509544260 0.433530930 0.107672290
0.274301060 0.105114740 0.342872180
0.235268490 0.126221980 0.078082000
0.632878390 0.942620780 0.942307290
0.353450240 0.309147630 0.921673280
0.589266310 0.789282120 0.150268940
0.420877970 0.035204940 0.831338920
0.476873470 0.118872420 0.071877720
0.820549720 0.753433380 0.307185950
0.620671520 0.198267360 0.863617560
0.542144480 0.143665780 0.626509920
0.056199060 0.660280670 0.912022130
0.132438540 0.152560910 0.847978070
0.705426080 0.892337330 0.489665640
0.874352040 0.655058160 0.738883450
0.092488970 0.782255360 0.126811600
0.748511930 0.295673960 0.652106590
0.911987430 0.282732860 0.851319130
0.692644240 0.514589950 0.276796730
0.488937970 0.787162500 0.398160110
0.522104050 0.874595770 0.657064750
0.954224890 0.860550600 0.508422760
0.344096600 0.870530570 0.195998270
0.558487760 0.008271240 0.285780160
0.094814400 0.599247110 0.630517570
0.984444650 0.371842670 0.605126320
0.906848700 0.545463080 0.424219790
0.920567300 0.581576450 0.148763470
0.952234530 0.090868220 0.029863880
0.381600000 0.447649440 0.009327800
0.212636680 0.783272610 0.235128910
0.669817690 0.800756610 0.009658790
0.234660420 0.128446750 0.499837010
0.549382300 0.431759880 0.265705060
0.540295270 0.073661860 0.932863240
0.033781800 0.499391570 0.515536780
0.451770590 0.016910460 0.673522620
0.213402160 0.235281030 0.962996360
0.971608480 0.133937980 0.873059410
0.836679250 0.884501350 0.398499800
0.574395980 0.142402840 0.199069490
0.974166300 0.703217470 0.050654930
0.872993930 0.370099680 0.721844310
0.604238760 0.264320040 0.716497520
0.171686240 0.100554540 0.220687160
0.583536200 0.796191700 0.530999560
0.006856960 0.959732910 0.626320260
0.494974040 0.864286920 0.256111020
0.033756760 0.691088760 0.751176990
0.832844800 0.594101300 0.288499960
0.871579660 0.145662540 0.164517910
0.400511200 0.587965100 0.916683390
0.840818710 0.803380220 0.019855470
0.317414330 0.007621530 0.580565990
0.096615890 0.846266270 0.721427090
0.560107070 0.267826460 0.308337090
0.715598140 0.164688390 0.112744790
0.074727590 0.095882160 0.547234410
0.233487240 0.453997640 0.088048880
0.554340890 0.566075920 0.715711500
0.295122410 0.410779600 0.428751650
0.323592290 0.650332900 0.932594790
0.871338210 0.899848170 0.015584500
0.269455770 0.919462590 0.589763570
0.137047670 0.888385520 0.803721550
0.516570600 0.243573400 0.395449880
0.705841680 0.227095970 0.034213800
0.020866890 0.180044350 0.561856900
0.207045280 0.531812760 0.144646490
0.788031960 0.108100820 0.371049040
0.079395970 0.438634460 0.944662920
0.811139680 0.083579400 0.706113780
0.475539260 0.524280560 0.466581420
0.955447720 0.079256990 0.374259090
0.046620210 0.360614170 0.096023180
0.842311870 0.940030440 0.798775760
0.384054870 0.587962370 0.338971870
0.469478960 0.743291240 0.809562650
0.729317660 0.538315710 0.817717150
0.263997160 0.648290980 0.235412490
0.102136740 0.973640280 0.222491270
0.916972360 0.280722160 0.196578610
0.163596190 0.815342000 0.368406660
0.076216790 0.206367610 0.248285710
0.103055450 0.371177030 0.340468320
0.245260620 0.331676340 0.622285230
0.149525120 0.536310120 0.319497120
0.395885900 0.270460440 0.564993300
0.414474970 0.403689910 0.742207030
0.500732210 0.410182590 0.591459480
0.875660820 0.524696510 0.900070380
0.720864340 0.675710600 0.648798980
0.665528630 0.567543260 0.525522760
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.032808399 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.032808399 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032808399 0.000000000 0.000000000 0.333333333
Length of vectors
0.032808399 0.032808399 0.032808399
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
TETIRR: Found 78 inequivalent tetrahedra from 162
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.333333 0.000000 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
0.333333 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.032808 0.000000 0.000000 2.000000
0.000000 0.032808 0.000000 2.000000
0.000000 0.000000 0.032808 2.000000
0.032808 0.032808 0.000000 2.000000
0.000000 0.032808 0.032808 2.000000
0.032808 0.000000 0.032808 2.000000
-0.032808 0.032808 0.000000 2.000000
-0.032808 0.000000 0.032808 2.000000
0.000000 -0.032808 0.032808 2.000000
0.032808 0.032808 0.032808 2.000000
-0.032808 0.032808 0.032808 2.000000
-0.032808 -0.032808 0.032808 2.000000
0.032808 -0.032808 0.032808 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.000000 0.000000 0.333333 0.03703704 4 t-inv F
0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.333333 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.333333 0.000000 0.03703704 8 t-inv F
-0.333333 0.000000 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 0.333333 0.03703704 14 t-inv F
-0.333333 0.000000 0.000000 0.03703704 2 t-inv T
0.000000 -0.333333 0.000000 0.03703704 3 t-inv T
0.000000 0.000000 -0.333333 0.03703704 4 t-inv T
-0.333333 -0.333333 0.000000 0.03703704 5 t-inv T
0.000000 -0.333333 -0.333333 0.03703704 6 t-inv T
-0.333333 0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.333333 0.000000 0.03703704 8 t-inv T
0.333333 0.000000 -0.333333 0.03703704 9 t-inv T
0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 -0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 0.333333 -0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 -0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 246
number of dos NEDOS = 301 number of ions NIONS = 104
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2286 max aug-charges IRDMAX= 4184
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 10 30 22 8 2 32
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.36, 16.36 a.u.
SYSTEM = response tensor, two B(C)3, Si22B2C10N8O
POSCAR = response tensor, two B(C)3, Si22B2C10N8O
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. 16.57 16.57 16.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 6; 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 -0.00050
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 1 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = 8 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 = 11 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= -0.236E-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 = 12.01 16.00 28.09 14.00 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 5.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.73 1.11 0.75 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 386.0000 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 = -5; 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.08 68.05
Fermi-wavevector in a.u.,A,eV,Ry = 1.173213 2.217051 18.727452 1.376429
Thomas-Fermi vector in A = 2.309630
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= T 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
--------------------------------------------------------------------------------------------------------
linear response using symmetry
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 53
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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.03280840 0.00000000 0.00000000 0.074
0.00000000 0.03280840 0.00000000 0.074
0.00000000 0.00000000 0.03280840 0.074
0.03280840 0.03280840 0.00000000 0.074
0.00000000 0.03280840 0.03280840 0.074
0.03280840 0.00000000 0.03280840 0.074
-0.03280840 0.03280840 0.00000000 0.074
-0.03280840 0.00000000 0.03280840 0.074
0.00000000 -0.03280840 0.03280840 0.074
0.03280840 0.03280840 0.03280840 0.074
-0.03280840 0.03280840 0.03280840 0.074
-0.03280840 -0.03280840 0.03280840 0.074
0.03280840 -0.03280840 0.03280840 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.33333333 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.50617228 0.64762792 0.84369286
0.83583797 0.53321786 0.79968929
0.51185978 0.41937649 0.69873121
0.86568041 0.04903905 0.32120978
0.63037505 0.63615690 0.60123505
0.12499263 0.38268419 0.02522191
0.88972519 0.02449839 0.75076826
0.15389418 0.45431564 0.38910214
0.41835921 0.49428105 0.37957287
0.29665599 0.29593254 0.53344429
0.62471163 0.67425057 0.92247698
0.50954426 0.43353093 0.10767229
0.27430106 0.10511474 0.34287218
0.23526849 0.12622198 0.07808200
0.63287839 0.94262078 0.94230729
0.35345024 0.30914763 0.92167328
0.58926631 0.78928212 0.15026894
0.42087797 0.03520494 0.83133892
0.47687347 0.11887242 0.07187772
0.82054972 0.75343338 0.30718595
0.62067152 0.19826736 0.86361756
0.54214448 0.14366578 0.62650992
0.05619906 0.66028067 0.91202213
0.13243854 0.15256091 0.84797807
0.70542608 0.89233733 0.48966564
0.87435204 0.65505816 0.73888345
0.09248897 0.78225536 0.12681160
0.74851193 0.29567396 0.65210659
0.91198743 0.28273286 0.85131913
0.69264424 0.51458995 0.27679673
0.48893797 0.78716250 0.39816011
0.52210405 0.87459577 0.65706475
0.95422489 0.86055060 0.50842276
0.34409660 0.87053057 0.19599827
0.55848776 0.00827124 0.28578016
0.09481440 0.59924711 0.63051757
0.98444465 0.37184267 0.60512632
0.90684870 0.54546308 0.42421979
0.92056730 0.58157645 0.14876347
0.95223453 0.09086822 0.02986388
0.38160000 0.44764944 0.00932780
0.21263668 0.78327261 0.23512891
0.66981769 0.80075661 0.00965879
0.23466042 0.12844675 0.49983701
0.54938230 0.43175988 0.26570506
0.54029527 0.07366186 0.93286324
0.03378180 0.49939157 0.51553678
0.45177059 0.01691046 0.67352262
0.21340216 0.23528103 0.96299636
0.97160848 0.13393798 0.87305941
0.83667925 0.88450135 0.39849980
0.57439598 0.14240284 0.19906949
0.97416630 0.70321747 0.05065493
0.87299393 0.37009968 0.72184431
0.60423876 0.26432004 0.71649752
0.17168624 0.10055454 0.22068716
0.58353620 0.79619170 0.53099956
0.00685696 0.95973291 0.62632026
0.49497404 0.86428692 0.25611102
0.03375676 0.69108876 0.75117699
0.83284480 0.59410130 0.28849996
0.87157966 0.14566254 0.16451791
0.40051120 0.58796510 0.91668339
0.84081871 0.80338022 0.01985547
0.31741433 0.00762153 0.58056599
0.09661589 0.84626627 0.72142709
0.56010707 0.26782646 0.30833709
0.71559814 0.16468839 0.11274479
0.07472759 0.09588216 0.54723441
0.23348724 0.45399764 0.08804888
0.55434089 0.56607592 0.71571150
0.29512241 0.41077960 0.42875165
0.32359229 0.65033290 0.93259479
0.87133821 0.89984817 0.01558450
0.26945577 0.91946259 0.58976357
0.13704767 0.88838552 0.80372155
0.51657060 0.24357340 0.39544988
0.70584168 0.22709597 0.03421380
0.02086689 0.18004435 0.56185690
0.20704528 0.53181276 0.14464649
0.78803196 0.10810082 0.37104904
0.07939597 0.43863446 0.94466292
0.81113968 0.08357940 0.70611378
0.47553926 0.52428056 0.46658142
0.95544772 0.07925699 0.37425909
0.04662021 0.36061417 0.09602318
0.84231187 0.94003044 0.79877576
0.38405487 0.58796237 0.33897187
0.46947896 0.74329124 0.80956265
0.72931766 0.53831571 0.81771715
0.26399716 0.64829098 0.23541249
0.10213674 0.97364028 0.22249127
0.91697236 0.28072216 0.19657861
0.16359619 0.81534200 0.36840666
0.07621679 0.20636761 0.24828571
0.10305545 0.37117703 0.34046832
0.24526062 0.33167634 0.62228523
0.14952512 0.53631012 0.31949712
0.39588590 0.27046044 0.56499330
0.41447497 0.40368991 0.74220703
0.50073221 0.41018259 0.59145948
0.87566082 0.52469651 0.90007038
0.72086434 0.67571060 0.64879898
0.66552863 0.56754326 0.52552276
position of ions in cartesian coordinates (Angst):
5.14271036 6.57989967 8.57191946
8.49211378 5.41749346 8.12484319
5.20049536 4.26086514 7.09910909
8.79531297 0.49823675 3.26349136
6.40461051 6.46335410 6.10854811
1.26992512 3.88807137 0.25625461
9.03960793 0.24890364 7.62780552
1.56356487 4.61584690 3.95327774
4.25052957 5.02189547 3.85646036
3.01402486 3.00667461 5.41979399
6.34707016 6.85038579 9.37236612
5.17696968 4.40467425 1.09395047
2.78689877 1.06796576 3.48358135
2.39032786 1.28241532 0.79331312
6.43004444 9.57702712 9.57384207
3.59105444 3.14093992 9.36420052
5.98694571 8.01910634 1.52673243
4.27612018 0.35768219 8.44640343
4.84503446 1.20774379 0.73027764
8.33678516 7.65488314 3.12100925
6.30602264 2.01439638 8.77435441
5.50818792 1.45964432 6.36534079
0.57098245 6.70845161 9.26614484
1.34557557 1.55001885 8.61545719
7.16712897 9.06614727 4.97500290
8.88341673 6.65539091 7.50705585
0.93968794 7.94771446 1.28840586
7.60488121 3.00404743 6.62540295
9.26579229 2.87256586 8.64940236
7.03726548 5.22823389 2.81225478
4.96760978 7.99757100 4.04530672
5.30457715 8.88589302 6.67577786
9.69492488 8.74319410 5.16557524
3.49602146 8.84459059 1.99134242
5.67423564 0.08403580 2.90352643
0.96331430 6.08835064 6.40605851
10.00195764 3.77792153 6.14808341
9.21358279 5.54190489 4.31007307
9.35296377 5.90881673 1.51143686
9.67470282 0.92322112 0.30341702
3.87705600 4.54811831 0.09477045
2.16038867 7.95804972 2.38890973
6.80534773 8.13568716 0.09813331
2.38414987 1.30501898 5.07834402
5.58172417 4.38668038 2.69956341
5.48939994 0.74840450 9.47789052
0.34322309 5.07381835 5.23785368
4.58998919 0.17181027 6.84298982
2.16816595 2.39045526 9.78404302
9.87154216 1.36080988 8.87028361
8.50066118 8.98653372 4.04875797
5.83586316 1.44681285 2.02254602
9.89752961 7.14468950 0.51465409
8.86961833 3.76021275 7.33393819
6.13906580 2.68549161 7.27961480
1.74433220 1.02163413 2.24218155
5.92872779 8.08930767 5.39495553
0.06966671 9.75088637 6.36341384
5.02893625 8.78115511 2.60208796
0.34296868 7.02146180 7.63195822
8.46170317 6.03606921 2.93115959
8.85524935 1.47993141 1.67150197
4.06919379 5.97372542 9.31350324
8.54271809 8.16234304 0.20173158
3.22492959 0.07743474 5.89855046
0.98161744 8.59806530 7.32969923
5.69068783 2.72111683 3.13270483
7.27047710 1.67323404 1.14548707
0.75923231 0.97416275 5.55990161
2.37223036 4.61261602 0.89457662
5.63210344 5.75133135 7.27162884
2.99844369 4.17352074 4.35611676
3.28769767 6.60738226 9.47516307
8.85279621 9.14245741 0.15833852
2.73767062 9.34173991 5.99199787
1.39240433 9.02599688 8.16581095
5.24835730 2.47470574 4.01777078
7.17135147 2.30729506 0.34761221
0.21200760 1.82925060 5.70846610
2.10358004 5.40321764 1.46960834
8.00640471 1.09830433 3.76985825
0.80666306 4.45652611 9.59777527
8.24117915 0.84916670 7.17411600
4.83147888 5.32669049 4.74046723
9.70734884 0.80525102 3.80247235
0.47366133 3.66383997 0.97559551
8.55788860 9.55070927 8.11556172
3.90199748 5.97369768 3.44395420
4.76990623 7.55183900 8.22515652
7.40986743 5.46928761 8.30800624
2.68221115 6.58663636 2.39179090
1.03770928 9.89218524 2.26051130
9.31643918 2.85213715 1.99723868
1.66213729 8.28387472 3.74301167
0.77436259 2.09669492 2.52258281
1.04704337 3.77115862 3.45915813
2.49184790 3.36983161 6.32241794
1.51917522 5.44891082 3.24609074
4.02220074 2.74787807 5.74033193
4.21106570 4.10148949 7.54082342
5.08743925 4.16745511 6.00922832
8.89671393 5.33091654 9.14471506
7.32398169 6.86521970 6.59179764
6.76177088 5.76623952 5.33931124
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19093
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 19089
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 19089
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 19089
k-point 5 : 0.3333 0.3333 0.0000 plane waves: 19042
k-point 6 : 0.0000 0.3333 0.3333 plane waves: 19042
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 19042
k-point 8 : -0.3333 0.3333 0.0000 plane waves: 19042
k-point 9 : -0.3333 0.0000 0.3333 plane waves: 19042
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 19042
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 19045
k-point 12 : -0.3333 0.3333 0.3333 plane waves: 19045
k-point 13 : -0.3333-0.3333 0.3333 plane waves: 19045
k-point 14 : 0.3333-0.3333 0.3333 plane waves: 19045
maximum and minimum number of plane-waves per node : 19093 19042
maximum number of plane-waves: 19093
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 1263698. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11522. kBytes
fftplans : 34720. kBytes
grid : 94480. kBytes
one-center: 319. kBytes
wavefun : 1092657. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 386.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2175
Maximum index for augmentation-charges 3875 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
BZINTS: Fermi energy: 13.779349; 386.000000 electrons
Band energy:-0.366940E+03; BLOECHL correction: -0.003606
eigenvalue-minimisations : 6888
total energy-change (2. order) : 0.1949995E+04 (-0.1674115E+05)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -7107.95928014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1030.16190141
PAW double counting = 15215.17882390 -14895.88212374
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -366.93952811
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1949.99549591 eV
energy without entropy = 1949.99549591 energy(sigma->0) = 1949.99549591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
BZINTS: Fermi energy: 0.425098; 386.000000 electrons
Band energy:-0.287766E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 8342
total energy-change (2. order) :-0.2510719E+04 (-0.2432347E+04)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -7107.95928014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1030.16190141
PAW double counting = 15215.17882390 -14895.88212374
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2877.65885721
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -560.72383318 eV
energy without entropy = -560.72383318 energy(sigma->0) = -560.72383318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
BZINTS: Fermi energy: -0.569928; 386.000000 electrons
Band energy:-0.307363E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8104
total energy-change (2. order) :-0.1959702E+03 (-0.1947236E+03)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -7107.95928014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1030.16190141
PAW double counting = 15215.17882390 -14895.88212374
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -3073.62909822
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -756.69407420 eV
energy without entropy = -756.69407420 energy(sigma->0) = -756.69407420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
BZINTS: Fermi energy: -0.589562; 386.000000 electrons
Band energy:-0.307768E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8456
total energy-change (2. order) :-0.4049791E+01 (-0.4034859E+01)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -7107.95928014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1030.16190141
PAW double counting = 15215.17882390 -14895.88212374
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -3077.67888887
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -760.74386485 eV
energy without entropy = -760.74386485 energy(sigma->0) = -760.74386485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
BZINTS: Fermi energy: -0.589667; 386.000000 electrons
Band energy:-0.307779E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8192
total energy-change (2. order) :-0.1102232E+00 (-0.1100700E+00)
number of electron 385.9999995 magnetization
augmentation part 24.9428692 magnetization
Broyden mixing:
rms(total) = 0.64668E+01 rms(broyden)= 0.64634E+01
rms(prec ) = 0.79245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -7107.95928014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1030.16190141
PAW double counting = 15215.17882390 -14895.88212374
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -3077.78911209
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -760.85408807 eV
energy without entropy = -760.85408807 energy(sigma->0) = -760.85408807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
BZINTS: Fermi energy: 1.450913; 386.000000 electrons
Band energy:-0.229096E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 7752
total energy-change (2. order) : 0.7966363E+02 (-0.2962993E+02)
number of electron 385.9999997 magnetization
augmentation part 19.7025056 magnetization
Broyden mixing:
rms(total) = 0.30786E+01 rms(broyden)= 0.30773E+01
rms(prec ) = 0.33253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -7853.86949511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1081.17706568
PAW double counting = 27074.00150476 -26766.97930442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2290.95593096
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -681.19045745 eV
energy without entropy = -681.19045745 energy(sigma->0) = -681.19045745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
BZINTS: Fermi energy: 2.023765; 386.000000 electrons
Band energy:-0.216852E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8888
total energy-change (2. order) : 0.2696369E+01 (-0.1490771E+01)
number of electron 385.9999998 magnetization
augmentation part 19.2652652 magnetization
Broyden mixing:
rms(total) = 0.13613E+01 rms(broyden)= 0.13611E+01
rms(prec ) = 0.15084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
1.1940 1.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -7983.01748954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1091.28274897
PAW double counting = 39801.14853761 -39494.82312938
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2168.52045855
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -678.49408830 eV
energy without entropy = -678.49408830 energy(sigma->0) = -678.49408830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
BZINTS: Fermi energy: 2.179084; 386.000000 electrons
Band energy:-0.211634E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8240
total energy-change (2. order) : 0.6210098E+00 (-0.2570717E+00)
number of electron 385.9999998 magnetization
augmentation part 19.4404563 magnetization
Broyden mixing:
rms(total) = 0.51017E+00 rms(broyden)= 0.51012E+00
rms(prec ) = 0.58093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.3222 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8038.83741586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1096.09944436
PAW double counting = 46848.74112186 -46542.97537680
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2116.33655469
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.87307853 eV
energy without entropy = -677.87307853 energy(sigma->0) = -677.87307853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
BZINTS: Fermi energy: 2.327385; 386.000000 electrons
Band energy:-0.206158E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8224
total energy-change (2. order) : 0.3948241E-01 (-0.4387079E-01)
number of electron 385.9999998 magnetization
augmentation part 19.3332692 magnetization
Broyden mixing:
rms(total) = 0.10687E+00 rms(broyden)= 0.10682E+00
rms(prec ) = 0.12976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
2.3231 1.0122 1.0122 1.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8097.37872326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1100.64920366
PAW double counting = 50929.77989497 -50624.73529338
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2061.58438070
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.83359612 eV
energy without entropy = -677.83359612 energy(sigma->0) = -677.83359612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
BZINTS: Fermi energy: 2.358589; 386.000000 electrons
Band energy:-0.205777E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8320
total energy-change (2. order) :-0.1761107E-01 (-0.5389124E-02)
number of electron 385.9999998 magnetization
augmentation part 19.3474047 magnetization
Broyden mixing:
rms(total) = 0.60581E-01 rms(broyden)= 0.60569E-01
rms(prec ) = 0.73172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
2.2975 1.0374 1.0374 1.0291 1.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8101.53301921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1100.90793880
PAW double counting = 50950.03399529 -50644.92353228
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2057.77229238
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.85120719 eV
energy without entropy = -677.85120719 energy(sigma->0) = -677.85120719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
BZINTS: Fermi energy: 2.370765; 386.000000 electrons
Band energy:-0.205407E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 7904
total energy-change (2. order) :-0.7747557E-02 (-0.1642531E-02)
number of electron 385.9999998 magnetization
augmentation part 19.3508884 magnetization
Broyden mixing:
rms(total) = 0.24865E-01 rms(broyden)= 0.24855E-01
rms(prec ) = 0.33084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
2.3659 2.1648 1.0453 1.0453 1.0687 1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8105.47702385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1101.12732279
PAW double counting = 50803.03496566 -50497.90586832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2054.07405362
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.85895475 eV
energy without entropy = -677.85895475 energy(sigma->0) = -677.85895475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
BZINTS: Fermi energy: 2.374988; 386.000000 electrons
Band energy:-0.205201E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8640
total energy-change (2. order) :-0.1718577E-02 (-0.3592253E-03)
number of electron 385.9999998 magnetization
augmentation part 19.3506651 magnetization
Broyden mixing:
rms(total) = 0.11184E-01 rms(broyden)= 0.11180E-01
rms(prec ) = 0.16306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.6292 2.4634 1.0886 1.0701 1.0701 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8107.67253963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1101.24930502
PAW double counting = 50755.39593166 -50450.25939333
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2052.00967965
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.86067333 eV
energy without entropy = -677.86067333 energy(sigma->0) = -677.86067333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
BZINTS: Fermi energy: 2.379993; 386.000000 electrons
Band energy:-0.205081E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 7912
total energy-change (2. order) :-0.3658850E-03 (-0.1378228E-03)
number of electron 385.9999998 magnetization
augmentation part 19.3506543 magnetization
Broyden mixing:
rms(total) = 0.45336E-02 rms(broyden)= 0.45295E-02
rms(prec ) = 0.69237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.7010 2.4043 1.4354 0.9978 1.0174 1.0174 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8108.94929367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1101.31267939
PAW double counting = 50705.84798278 -50400.70001807
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2050.80809225
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.86103921 eV
energy without entropy = -677.86103921 energy(sigma->0) = -677.86103921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
BZINTS: Fermi energy: 2.381412; 386.000000 electrons
Band energy:-0.205056E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8376
total energy-change (2. order) :-0.1606122E-04 (-0.3634849E-04)
number of electron 385.9999998 magnetization
augmentation part 19.3506177 magnetization
Broyden mixing:
rms(total) = 0.34899E-02 rms(broyden)= 0.34887E-02
rms(prec ) = 0.50232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
2.7463 2.4073 1.7690 1.0436 1.0436 1.1427 1.0350 1.0350 0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8109.20822093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1101.32536701
PAW double counting = 50710.75722487 -50405.60839688
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2050.56273195
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.86105527 eV
energy without entropy = -677.86105527 energy(sigma->0) = -677.86105527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
BZINTS: Fermi energy: 2.381968; 386.000000 electrons
Band energy:-0.205034E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 7904
total energy-change (2. order) : 0.2023096E-04 (-0.8561676E-05)
number of electron 385.9999998 magnetization
augmentation part 19.3502269 magnetization
Broyden mixing:
rms(total) = 0.11526E-02 rms(broyden)= 0.11514E-02
rms(prec ) = 0.21667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
3.0779 2.4700 2.1061 1.0299 1.0299 1.2357 1.0651 1.0651 0.9590 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8109.44146258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1101.33557752
PAW double counting = 50715.20032883 -50410.05041225
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2050.34076917
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.86103504 eV
energy without entropy = -677.86103504 energy(sigma->0) = -677.86103504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
BZINTS: Fermi energy: 2.382314; 386.000000 electrons
Band energy:-0.205026E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 5672
total energy-change (2. order) : 0.8792977E-05 (-0.1889656E-05)
number of electron 385.9999998 magnetization
augmentation part 19.3502269 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 508.46055075
Ewald energy TEWEN = -11797.09224726
-Hartree energ DENC = -8109.52970222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1101.33783798
PAW double counting = 50715.18028321 -50410.02921249
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2050.25593533
atomic energy EATOM = 19364.06739911
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.86102625 eV
energy without entropy = -677.86102625 energy(sigma->0) = -677.86102625
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215 0.9892 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -52.1553 2 -51.9559 3 -50.1468 4 -50.4472 5 -49.9798
6 -50.7784 7 -50.4008 8 -50.1400 9 -50.0344 10 -49.9942
11 -72.5390 12 -72.7632 13 -72.6011 14 -72.6487 15 -72.8720
16 -72.6541 17 -72.8063 18 -72.8145 19 -72.5353 20 -72.9405
21 -73.0282 22 -73.0464 23 -73.0496 24 -72.8815 25 -72.5325
26 -73.0870 27 -73.1251 28 -73.0589 29 -73.0489 30 -73.0039
31 -72.9191 32 -72.7735 33 -72.7101 34 -73.0502 35 -72.8156
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 508.46055 508.46055 508.46055
Ewald -4054.16444 -4358.85842 -3384.17724 399.01786 -330.90859 220.56338
Hartree 2617.34274 2498.14109 2994.05001 -49.27197 -174.36156 110.23422
E(xc) -1659.40872 -1660.46908 -1659.72568 1.02822 -0.73543 0.66283
Local -3796.27760 -3391.34885 -4815.12148 -294.68650 486.09759 -310.44412
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Kinetic 6541.01926 6532.19157 6479.86960 -84.18867 24.96342 -8.00804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8450246 -2.7850581 -12.1906658 -14.1834702 3.4249261 10.3681411
in kB 19.6229547 -4.2546489 -18.6233105 -21.6676573 5.2321558 15.8390948
external PRESSURE = -1.0850016 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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-----------------------------------------------------------------------------------------------
0.794E+02 -.100E+03 -.580E+02 -.853E-13 0.590E-12 0.782E-13 -.795E+02 0.100E+03 0.581E+02 0.170E-01 -.373E-02 -.820E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14271 6.57990 8.57192 -0.005634 0.003387 -0.011499
8.49211 5.41749 8.12484 -0.002306 -0.004337 -0.008030
5.20050 4.26087 7.09911 -0.001848 -0.005399 0.003759
8.79531 0.49824 3.26349 -0.005836 -0.003153 0.000222
6.40461 6.46335 6.10855 -0.012703 0.000762 -0.005175
1.26993 3.88807 0.25625 -0.002186 -0.001494 -0.000781
9.03961 0.24890 7.62781 -0.000019 -0.000603 -0.003338
1.56356 4.61585 3.95328 -0.000288 -0.007160 0.003395
4.25053 5.02190 3.85646 0.000831 0.002984 0.000085
3.01402 3.00667 5.41979 0.008532 0.003419 0.003818
6.34707 6.85039 9.37237 -0.003025 -0.002731 -0.002691
5.17697 4.40467 1.09395 0.007750 0.002548 0.001532
2.78690 1.06797 3.48358 -0.000344 -0.000647 -0.000749
2.39033 1.28242 0.79331 -0.000814 -0.002708 0.002623
6.43004 9.57703 9.57384 0.000670 0.004499 0.003544
3.59105 3.14094 9.36420 0.005141 -0.001594 0.001193
5.98695 8.01911 1.52673 -0.006213 -0.004603 -0.005090
4.27612 0.35768 8.44640 0.004616 -0.002077 -0.000911
4.84503 1.20774 0.73028 0.002344 -0.002962 0.000115
8.33679 7.65488 3.12101 0.000469 0.005580 0.004673
6.30602 2.01440 8.77435 -0.002845 0.002053 -0.002031
5.50819 1.45964 6.36534 0.004592 0.001513 0.000475
0.57098 6.70845 9.26614 -0.003483 0.001939 -0.000897
1.34558 1.55002 8.61546 -0.004322 0.002514 -0.001075
7.16713 9.06615 4.97500 -0.009641 0.001956 0.008162
8.88342 6.65539 7.50706 -0.002525 0.005476 0.002603
0.93969 7.94771 1.28841 0.008787 0.002951 0.015814
7.60488 3.00405 6.62540 -0.007165 -0.000249 -0.001179
9.26579 2.87257 8.64940 -0.000146 0.003616 -0.002390
7.03727 5.22823 2.81225 0.006930 0.001217 0.000449
4.96761 7.99757 4.04531 0.006926 0.006682 -0.001479
5.30458 8.88589 6.67578 0.002362 -0.001644 -0.003095
9.69492 8.74319 5.16558 -0.003097 0.001241 -0.003394
3.49602 8.84459 1.99134 0.011759 0.002221 0.004716
5.67424 0.08404 2.90353 0.000429 -0.011186 -0.001680
0.96331 6.08835 6.40606 0.000731 -0.008228 -0.005502
10.00196 3.77792 6.14808 0.003004 0.000422 0.004205
9.21358 5.54190 4.31007 0.001155 0.005989 -0.002512
9.35296 5.90882 1.51144 -0.002423 0.004333 -0.002545
9.67470 0.92322 0.30342 0.004816 0.002285 -0.006763
3.87706 4.54812 0.09477 -0.009622 -0.004040 0.010302
2.16039 7.95805 2.38891 -0.010000 -0.001453 -0.003185
6.80535 8.13569 0.09813 -0.003045 -0.000235 0.003584
2.38415 1.30502 5.07834 -0.000858 0.005511 -0.006959
5.58172 4.38668 2.69956 0.005832 -0.005829 -0.006302
5.48940 0.74840 9.47789 -0.001658 0.003146 0.001970
0.34322 5.07382 5.23785 0.009291 0.001433 -0.001591
4.58999 0.17181 6.84299 -0.005051 0.001755 0.001921
2.16817 2.39046 9.78404 -0.002209 0.007994 0.002912
9.87154 1.36081 8.87028 0.002756 0.000798 0.008364
8.50066 8.98653 4.04876 0.013174 0.004998 -0.009322
5.83586 1.44681 2.02255 0.010008 -0.005123 -0.012560
9.89753 7.14469 0.51465 -0.001686 -0.005215 -0.006508
8.86962 3.76021 7.33394 -0.001871 0.002789 0.005847
6.13907 2.68549 7.27961 0.006384 -0.003371 0.003182
1.74433 1.02163 2.24218 0.001265 0.007150 -0.004495
5.92873 8.08931 5.39496 -0.006087 -0.004613 0.000350
0.06967 9.75089 6.36341 0.003689 -0.003240 0.009377
5.02894 8.78116 2.60209 -0.006251 0.001124 -0.005433
0.34297 7.02146 7.63196 -0.004224 0.011087 0.009036
8.46170 6.03607 2.93116 -0.000873 -0.005579 -0.006826
8.85525 1.47993 1.67150 -0.003441 0.002267 0.005103
4.06919 5.97373 9.31350 0.010696 -0.007210 0.000139
8.54272 8.16234 0.20173 -0.001368 -0.002077 -0.000061
3.22493 0.07743 5.89855 0.001060 -0.012773 -0.001123
0.98162 8.59807 7.32970 -0.002843 0.003761 -0.004977
5.69069 2.72112 3.13270 -0.000415 0.005721 0.008691
7.27048 1.67323 1.14549 -0.003390 0.002123 -0.002778
0.75923 0.97416 5.55990 -0.002778 -0.004125 -0.001051
2.37223 4.61262 0.89458 0.000676 0.005467 0.011189
5.63210 5.75133 7.27163 -0.001366 0.005875 0.002454
2.99844 4.17352 4.35612 0.011642 -0.005043 0.001104
3.28770 6.60738 9.47516 -0.011317 0.007892 0.006197
8.85280 9.14246 0.15834 -0.000897 0.007077 -0.006204
2.73767 9.34174 5.99200 -0.001043 0.007034 0.004992
1.39240 9.02600 8.16581 -0.006206 0.000437 -0.004917
5.24836 2.47471 4.01777 0.007745 -0.004731 0.000160
7.17135 2.30730 0.34761 -0.001557 -0.000681 0.003981
0.21201 1.82925 5.70847 0.003624 0.003152 -0.004360
2.10358 5.40322 1.46961 0.001051 -0.005815 -0.003692
8.00640 1.09830 3.76986 -0.001242 -0.000176 0.001088
0.80666 4.45653 9.59778 -0.001626 -0.003710 0.002153
8.24118 0.84917 7.17412 -0.002870 -0.007166 -0.000086
4.83148 5.32669 4.74047 -0.001179 -0.004504 -0.009019
9.70735 0.80525 3.80247 -0.000521 0.002397 -0.000799
0.47366 3.66384 0.97560 -0.000879 -0.001048 -0.003998
8.55789 9.55071 8.11556 0.003678 -0.000604 -0.002074
3.90200 5.97370 3.44395 0.004152 -0.006531 -0.000298
4.76991 7.55184 8.22516 -0.005152 0.005518 -0.000188
7.40987 5.46929 8.30801 -0.003378 0.001310 -0.000677
2.68221 6.58664 2.39179 0.001893 -0.003424 0.003742
1.03771 9.89219 2.26051 -0.002129 -0.000494 -0.001881
9.31644 2.85214 1.99724 -0.000503 0.000058 0.001727
1.66214 8.28387 3.74301 -0.000360 0.006751 0.008169
0.77436 2.09669 2.52258 0.005231 0.005219 -0.001467
1.04704 3.77116 3.45916 0.003012 -0.004045 0.007258
2.49185 3.36983 6.32242 0.005441 -0.008851 0.004014
1.51918 5.44891 3.24609 -0.000397 -0.002971 -0.004462
4.02220 2.74788 5.74033 -0.005533 -0.003008 -0.002425
4.21107 4.10149 7.54082 -0.000028 -0.005265 0.002455
5.08744 4.16746 6.00923 -0.002218 0.003283 -0.001655
8.89671 5.33092 9.14472 -0.004665 0.002542 0.002682
7.32398 6.86522 6.59180 0.004086 -0.000051 0.002819
6.76177 5.76624 5.33931 0.001369 -0.001477 -0.004162
-----------------------------------------------------------------------------------
total drift: -0.070836 -0.010416 0.044531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -677.8610262479 eV
energy without entropy= -677.8610262479 energy(sigma->0) = -677.86102625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Linear response in principle supports LREAL = Auto (or |
| LREAL=.TRUE.). However, in some cases we have found that the |
| real-space projection is not sufficiently accurate. |
| I strongly recommend that you switch it off by setting |
| LREAL=.FALSE. |
| |
-----------------------------------------------------------------------------
Found 312 degrees of freedom:
----------------------------------------------
directions for atom 1: z
directions for atom 2: z
directions for atom 3: z
directions for atom 4: z
directions for atom 5: z
directions for atom 6: z
directions for atom 7: z
directions for atom 8: z
directions for atom 9: z
directions for atom 10: z
directions for atom 11: z
directions for atom 12: z
directions for atom 13: z
directions for atom 14: z
directions for atom 15: z
directions for atom 16: z
directions for atom 17: z
directions for atom 18: z
directions for atom 19: z
directions for atom 20: z
directions for atom 21: z
directions for atom 22: z
directions for atom 23: z
directions for atom 24: z
directions for atom 25: z
directions for atom 26: z
directions for atom 27: z
directions for atom 28: z
directions for atom 29: z
directions for atom 30: z
directions for atom 31: z
directions for atom 32: z
directions for atom 33: z
directions for atom 34: z
directions for atom 35: z
directions for atom 36: z
directions for atom 37: z
directions for atom 38: z
directions for atom 39: z
directions for atom 40: z
directions for atom 41: z
directions for atom 42: z
directions for atom 43: z
directions for atom 44: z
directions for atom 45: z
directions for atom 46: z
directions for atom 47: z
directions for atom 48: z
directions for atom 49: z
directions for atom 50: z
directions for atom 51: z
directions for atom 52: z
directions for atom 53: z
directions for atom 54: z
directions for atom 55: z
directions for atom 56: z
directions for atom 57: z
directions for atom 58: z
directions for atom 59: z
directions for atom 60: z
directions for atom 61: z
directions for atom 62: z
directions for atom 63: z
directions for atom 64: z
directions for atom 65: z
directions for atom 66: z
directions for atom 67: z
directions for atom 68: z
directions for atom 69: z
directions for atom 70: z
directions for atom 71: z
directions for atom 72: z
directions for atom 73: z
directions for atom 74: z
directions for atom 75: z
directions for atom 76: z
directions for atom 77: z
directions for atom 78: z
directions for atom 79: z
directions for atom 80: z
directions for atom 81: z
directions for atom 82: z
directions for atom 83: z
directions for atom 84: z
directions for atom 85: z
directions for atom 86: z
directions for atom 87: z
directions for atom 88: z
directions for atom 89: z
directions for atom 90: z
directions for atom 91: z
directions for atom 92: z
directions for atom 93: z
directions for atom 94: z
directions for atom 95: z
directions for atom 96: z
directions for atom 97: z
directions for atom 98: z
directions for atom 99: z
directions for atom 100: z
directions for atom 101: z
directions for atom 102: z
directions for atom 103: z
directions for atom 104: z
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
free energy TOTEN = -1703.75935398 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
free energy TOTEN = -1398.28903833 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
free energy TOTEN = -1400.74712433 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
free energy TOTEN = -1400.91711732 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
free energy TOTEN = -1400.92307233 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
free energy TOTEN = -1400.92366615 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
free energy TOTEN = -1400.92370840 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
free energy TOTEN = -1400.92371517 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
free energy TOTEN = -1400.92371541 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
free energy TOTEN = -1666.57496920 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
free energy TOTEN = -1398.67810465 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
free energy TOTEN = -1401.01133745 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
free energy TOTEN = -1401.16807735 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
free energy TOTEN = -1401.17393737 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
free energy TOTEN = -1401.17449347 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
free energy TOTEN = -1401.17454310 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
free energy TOTEN = -1401.17455577 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
free energy TOTEN = -1401.17455782 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
free energy TOTEN = -1668.37961841 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
free energy TOTEN = -1397.82395171 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
free energy TOTEN = -1400.00863518 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
free energy TOTEN = -1400.15300808 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
free energy TOTEN = -1400.15824594 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
free energy TOTEN = -1400.15875892 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
free energy TOTEN = -1400.15880987 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
free energy TOTEN = -1400.15881185 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
free energy TOTEN = -1400.15881184 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 1( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.83532450
---------------------------------------------------
free energy TOTEN = -5.83532450 eV
energy without entropy = -5.83532450
----------------------------------------- Iteration 1( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.97372518
---------------------------------------------------
free energy TOTEN = -5.97372518 eV
energy without entropy = -5.97372518
----------------------------------------- Iteration 1( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.97579762
---------------------------------------------------
free energy TOTEN = -5.97579762 eV
energy without entropy = -5.97579762
----------------------------------------- Iteration 1( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.97592280
---------------------------------------------------
free energy TOTEN = -5.97592280 eV
energy without entropy = -5.97592280
----------------------------------------- Iteration 1( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.97592913
---------------------------------------------------
free energy TOTEN = -5.97592913 eV
energy without entropy = -5.97592913
----------------------------------------- Iteration 1( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.97592977
---------------------------------------------------
free energy TOTEN = -5.97592977 eV
energy without entropy = -5.97592977
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 11.952 0.332 -0.037
dielectric tensor component 1 : 3.062 0.057 -0.006
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 2( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.89267341
---------------------------------------------------
free energy TOTEN = -5.89267341 eV
energy without entropy = -5.89267341
----------------------------------------- Iteration 2( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -6.03580080
---------------------------------------------------
free energy TOTEN = -6.03580080 eV
energy without entropy = -6.03580080
----------------------------------------- Iteration 2( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -6.03796961
---------------------------------------------------
free energy TOTEN = -6.03796961 eV
energy without entropy = -6.03796961
----------------------------------------- Iteration 2( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -6.03809744
---------------------------------------------------
free energy TOTEN = -6.03809744 eV
energy without entropy = -6.03809744
----------------------------------------- Iteration 2( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -6.03810384
---------------------------------------------------
free energy TOTEN = -6.03810384 eV
energy without entropy = -6.03810384
----------------------------------------- Iteration 2( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -6.03810447
---------------------------------------------------
free energy TOTEN = -6.03810447 eV
energy without entropy = -6.03810447
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.332 12.076 -0.169
dielectric tensor component 2 : 0.057 3.084 -0.029
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 3( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.82184214
---------------------------------------------------
free energy TOTEN = -5.82184214 eV
energy without entropy = -5.82184214
----------------------------------------- Iteration 3( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.94745774
---------------------------------------------------
free energy TOTEN = -5.94745774 eV
energy without entropy = -5.94745774
----------------------------------------- Iteration 3( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.94939131
---------------------------------------------------
free energy TOTEN = -5.94939131 eV
energy without entropy = -5.94939131
----------------------------------------- Iteration 3( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.94950955
---------------------------------------------------
free energy TOTEN = -5.94950955 eV
energy without entropy = -5.94950955
----------------------------------------- Iteration 3( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.94951540
---------------------------------------------------
free energy TOTEN = -5.94951540 eV
energy without entropy = -5.94951540
----------------------------------------- Iteration 3( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.94951602
---------------------------------------------------
free energy TOTEN = -5.94951602 eV
energy without entropy = -5.94951602
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.037 -0.169 11.899
dielectric tensor component 3 : -0.006 -0.029 3.053
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
3.062144 0.057235 -0.006380
0.057235 3.083597 -0.029214
-0.006384 -0.029214 3.053030
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 1( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.83532450
---------------------------------------------------
free energy TOTEN = -5.83532450 eV
energy without entropy = -5.83532450
----------------------------------------- Iteration 1( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.43670E+00 rms(broyden)= 0.43591E+00
rms(prec ) = 0.58037E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.97372518
---------------------------------------------------
free energy TOTEN = -5.97372518 eV
energy without entropy = -5.97372518
----------------------------------------- Iteration 1( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.23557E+00 rms(broyden)= 0.23551E+00
rms(prec ) = 0.30641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
1.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.18750649
-V(xc)+E(xc) XCENC = 0.16521562
PAW double counting = 0.67453613 -0.67529271
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.43494694
---------------------------------------------------
free energy TOTEN = -5.45799440 eV
energy without entropy = -5.45799440
----------------------------------------- Iteration 1( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.86930E-01 rms(broyden)= 0.86915E-01
rms(prec ) = 0.11362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
0.9969 2.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.56568588
-V(xc)+E(xc) XCENC = 0.57030129
PAW double counting = 2.08998515 -2.08971137
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.17544830
---------------------------------------------------
free energy TOTEN = -5.17055911 eV
energy without entropy = -5.17055911
----------------------------------------- Iteration 1( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.26990E-01 rms(broyden)= 0.26960E-01
rms(prec ) = 0.35096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7781
0.9544 2.1899 2.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.84075931
-V(xc)+E(xc) XCENC = 0.89422602
PAW double counting = 2.97919641 -2.97804113
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.08090477
---------------------------------------------------
free energy TOTEN = -5.02628278 eV
energy without entropy = -5.02628278
----------------------------------------- Iteration 1( 6) ---------------------------------------
Broyden mixing:
rms(total) = 0.61115E-02 rms(broyden)= 0.61008E-02
rms(prec ) = 0.96707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
0.9699 1.1373 2.3469 2.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.86434363
-V(xc)+E(xc) XCENC = 0.95885009
PAW double counting = 2.90994445 -2.90844421
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.10066576
---------------------------------------------------
free energy TOTEN = -5.00465906 eV
energy without entropy = -5.00465906
----------------------------------------- Iteration 1( 7) ---------------------------------------
Broyden mixing:
rms(total) = 0.34909E-02 rms(broyden)= 0.34881E-02
rms(prec ) = 0.52786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7485
2.6259 2.5160 0.9857 0.9857 1.6291
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87478881
-V(xc)+E(xc) XCENC = 0.97435152
PAW double counting = 2.87675352 -2.87523199
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.09988480
---------------------------------------------------
free energy TOTEN = -4.99880056 eV
energy without entropy = -4.99880056
----------------------------------------- Iteration 1( 8) ---------------------------------------
Broyden mixing:
rms(total) = 0.10117E-02 rms(broyden)= 0.10100E-02
rms(prec ) = 0.17256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
2.9538 2.4063 1.8597 0.9405 0.9990 1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87609394
-V(xc)+E(xc) XCENC = 0.97884922
PAW double counting = 2.81595512 -2.81445468
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.10172345
---------------------------------------------------
free energy TOTEN = -4.99746773 eV
energy without entropy = -4.99746773
----------------------------------------- Iteration 1( 9) ---------------------------------------
Broyden mixing:
rms(total) = 0.51466E-03 rms(broyden)= 0.51383E-03
rms(prec ) = 0.83806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7632
3.2700 2.3930 2.1620 1.6053 1.0139 1.0139 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87738537
-V(xc)+E(xc) XCENC = 0.97999878
PAW double counting = 2.81133435 -2.80984261
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.10104232
---------------------------------------------------
free energy TOTEN = -4.99693716 eV
energy without entropy = -4.99693716
----------------------------------------- Iteration 1( 10) ---------------------------------------
Broyden mixing:
rms(total) = 0.19474E-03 rms(broyden)= 0.19439E-03
rms(prec ) = 0.32522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
3.4327 2.5533 2.3369 1.6755 1.3007 0.9915 0.9915 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87733582
-V(xc)+E(xc) XCENC = 0.97967420
PAW double counting = 2.81294516 -2.81145398
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.10082030
---------------------------------------------------
free energy TOTEN = -4.99699075 eV
energy without entropy = -4.99699075
----------------------------------------- Iteration 1( 11) ---------------------------------------
Broyden mixing:
rms(total) = 0.81814E-04 rms(broyden)= 0.81646E-04
rms(prec ) = 0.13519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7696
3.6704 2.7874 2.3825 1.8377 1.4141 1.0224 1.0224 0.9623 0.8273
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87724143
-V(xc)+E(xc) XCENC = 0.97938698
PAW double counting = 2.81472538 -2.81323398
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.10070931
---------------------------------------------------
free energy TOTEN = -4.99707237 eV
energy without entropy = -4.99707237
----------------------------------------- Iteration 1( 12) ---------------------------------------
Broyden mixing:
rms(total) = 0.37176E-04 rms(broyden)= 0.37125E-04
rms(prec ) = 0.58918E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
3.8954 2.8988 2.3611 2.0732 1.6757 1.2127 1.0093 1.0093 0.9543 0.8165
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87716241
-V(xc)+E(xc) XCENC = 0.97924554
PAW double counting = 2.81585244 -2.81436026
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.10069334
---------------------------------------------------
free energy TOTEN = -4.99711803 eV
energy without entropy = -4.99711803
----------------------------------------- Iteration 1( 13) ---------------------------------------
Broyden mixing:
rms(total) = 0.14854E-04 rms(broyden)= 0.14821E-04
rms(prec ) = 0.22931E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
3.9944 3.0235 2.4080 2.2906 1.8098 1.3423 1.0663 0.9968 0.9968 0.9196
0.7652
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87713309
-V(xc)+E(xc) XCENC = 0.97919273
PAW double counting = 2.81601729 -2.81452494
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.10069130
---------------------------------------------------
free energy TOTEN = -4.99713931 eV
energy without entropy = -4.99713931
----------------------------------------- Iteration 1( 14) ---------------------------------------
Broyden mixing:
rms(total) = 0.64164E-05 rms(broyden)= 0.64053E-05
rms(prec ) = 0.94795E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8136
4.2443 3.1908 2.6230 2.3563 1.8864 1.6181 1.1727 1.0740 0.9878 0.9878
0.8861 0.7358
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87713898
-V(xc)+E(xc) XCENC = 0.97919521
PAW double counting = 2.81602924 -2.81453695
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.10068758
---------------------------------------------------
free energy TOTEN = -4.99713905 eV
energy without entropy = -4.99713905
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 10.834 0.420 0.020
dielectric tensor component 1 : 2.869 0.072 0.003
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-1.12563 -3.35450 1.77954 ( -0.38149 -0.03519 0.23319)
-3.35451 -2.69716 2.66061 ( -0.03519 -0.48440 0.19742)
1.77954 2.66061 -0.61202 ( 0.23319 0.19742 -0.31631)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.01720 -0.05125 0.02719
-0.05125 -0.04120 0.04065
0.02719 0.04065 -0.00935
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
5.14271 6.57990 8.57192 1.65506 0.59651 0.15545 ( -0.08576 4.00000)
8.49211 5.41749 8.12484 -0.13349 0.30737 -0.25248 ( -0.09173 4.00000)
5.20050 4.26087 7.09911 -0.82647 -0.14405 -0.11917 ( -0.09981 4.00000)
8.79531 0.49824 3.26349 -1.06111 -0.14585 -0.16076 ( -0.09646 4.00000)
6.40461 6.46335 6.10855 -1.04771 -0.22063 0.00419 ( -0.10014 4.00000)
1.26993 3.88807 0.25625 0.01059 0.40196 0.40957 ( -0.09578 4.00000)
9.03961 0.24890 7.62781 -0.85855 0.01213 0.18431 ( -0.09843 4.00000)
1.56356 4.61585 3.95328 -1.40095 0.20927 0.26692 ( -0.09980 4.00000)
4.25053 5.02190 3.85646 -1.46439 -0.19103 0.29165 ( -0.09809 4.00000)
3.01402 3.00667 5.41979 -0.88405 -0.19027 -0.13197 ( -0.09992 4.00000)
6.34707 6.85039 9.37237 -1.82950 -0.56369 -0.68273 ( -0.65895 6.00000)
5.17697 4.40467 1.09395 -1.64483 0.05855 -0.68166 ( -0.67058 6.00000)
2.78690 1.06797 3.48358 -1.44950 0.01492 -0.50117 ( -0.66491 6.00000)
2.39033 1.28242 0.79331 -1.25150 -0.06929 0.31183 ( -0.67464 6.00000)
6.43004 9.57703 9.57384 -1.40883 0.55400 -0.19258 ( -0.67786 6.00000)
3.59105 3.14094 9.36420 -1.83296 -0.59622 0.25340 ( -0.65840 6.00000)
5.98695 8.01911 1.52673 -1.72551 0.17786 0.79480 ( -0.67498 6.00000)
4.27612 0.35768 8.44640 -1.40821 -0.06763 -0.47810 ( -0.66474 6.00000)
4.84503 1.20774 0.73028 -1.48248 0.04066 -0.13620 ( -0.66833 6.00000)
8.33679 7.65488 3.12101 -1.11761 0.00998 0.01930 ( -0.67863 6.00000)
6.30602 2.01440 8.77435 -1.29870 -0.22081 -0.03876 ( -0.66869 6.00000)
5.50819 1.45964 6.36534 -1.56938 -0.59980 -0.32974 ( -0.66635 6.00000)
0.57098 6.70845 9.26614 -1.36608 0.10181 0.07019 ( -0.66232 6.00000)
1.34558 1.55002 8.61546 -2.09558 -0.56393 -0.32373 ( -0.65877 6.00000)
7.16713 9.06615 4.97500 -2.35336 -0.59267 0.68883 ( -0.67459 6.00000)
8.88342 6.65539 7.50706 -1.69390 -0.60889 0.00736 ( -0.65300 6.00000)
0.93969 7.94771 1.28841 -2.34645 -0.35954 -1.10129 ( -0.67463 6.00000)
7.60488 3.00405 6.62540 -2.51197 -0.41332 -0.03318 ( -0.66733 6.00000)
9.26579 2.87257 8.64940 -1.28861 0.52780 -0.41879 ( -0.67041 6.00000)
7.03727 5.22823 2.81225 -3.05461 -1.12003 -0.08634 ( -0.67438 6.00000)
4.96761 7.99757 4.04531 -1.42067 0.02557 -0.62802 ( -0.66823 6.00000)
5.30458 8.88589 6.67578 -1.39650 0.75042 0.27585 ( -0.67342 6.00000)
9.69492 8.74319 5.16558 -1.56600 -0.27852 -0.69802 ( -0.66564 6.00000)
3.49602 8.84459 1.99134 -2.82990 -0.37089 -0.11450 ( -0.66628 6.00000)
5.67424 0.08404 2.90353 -1.26133 -0.33561 0.08961 ( -0.67352 6.00000)
0.96331 6.08835 6.40606 -1.15765 0.14179 0.32884 ( -0.66362 6.00000)
10.00196 3.77792 6.14808 -1.59423 -0.12246 0.87204 ( -0.66691 6.00000)
9.21358 5.54190 4.31007 -2.14992 0.46681 -0.89042 ( -0.67406 6.00000)
9.35296 5.90882 1.51144 -1.51536 -0.11417 0.54560 ( -0.66144 6.00000)
9.67470 0.92322 0.30342 -1.46980 -0.09173 0.50390 ( -0.66431 6.00000)
3.87706 4.54812 0.09477 3.04540 0.69715 -0.14474 ( 0.19400 4.00000)
2.16039 7.95805 2.38891 3.19811 0.24045 0.45798 ( 0.20536 4.00000)
6.80535 8.13569 0.09813 3.38200 0.32459 -0.08679 ( 0.18743 4.00000)
2.38415 1.30502 5.07834 2.90198 0.03560 0.23778 ( 0.20342 4.00000)
5.58172 4.38668 2.69956 3.35972 0.19588 0.13429 ( 0.19459 4.00000)
5.48940 0.74840 9.47789 2.93587 -0.15275 0.47348 ( 0.18690 4.00000)
0.34322 5.07382 5.23785 3.00926 -0.22430 -0.42662 ( 0.19579 4.00000)
4.58999 0.17181 6.84299 3.08305 -0.04876 0.68552 ( 0.19354 4.00000)
2.16817 2.39046 9.78404 3.16438 0.65235 0.15819 ( 0.19933 4.00000)
9.87154 1.36081 8.87028 2.79101 -0.00090 -0.17446 ( 0.19702 4.00000)
8.50066 8.98653 4.04876 3.09277 0.19329 -0.03092 ( 0.19470 4.00000)
5.83586 1.44681 2.02255 2.87833 0.13067 -0.63701 ( 0.19580 4.00000)
9.89753 7.14469 0.51465 3.50491 0.03990 0.26761 ( 0.18596 4.00000)
8.86962 3.76021 7.33394 2.99233 0.04509 0.16580 ( 0.19984 4.00000)
6.13907 2.68549 7.27961 3.21037 0.30059 0.00328 ( 0.19739 4.00000)
1.74433 1.02163 2.24218 2.30433 -0.20681 -0.00202 ( 0.20869 4.00000)
5.92873 8.08931 5.39496 2.90717 0.16787 -0.17049 ( 0.19677 4.00000)
0.06967 9.75089 6.36341 2.23502 0.63025 -0.01215 ( 0.20113 4.00000)
5.02894 8.78116 2.60209 3.66782 -0.06010 0.20674 ( 0.18516 4.00000)
0.34297 7.02146 7.63196 2.59958 0.43032 -0.19838 ( 0.19050 4.00000)
8.46170 6.03607 2.93116 3.68301 0.31627 0.27457 ( 0.17917 4.00000)
8.85525 1.47993 1.67150 3.27630 0.00080 0.18107 ( 0.20814 4.00000)
4.06919 5.97373 9.31350 -1.40344 -0.60525 0.65797 ( -0.25331 5.00000)
8.54272 8.16234 0.20173 -2.29035 0.20629 -0.14152 ( -0.25237 5.00000)
3.22493 0.07743 5.89855 -2.07068 0.21075 -0.53077 ( -0.25989 5.00000)
0.98162 8.59807 7.32970 -1.30148 -0.08605 0.02264 ( -0.24542 5.00000)
5.69069 2.72112 3.13270 -1.25997 0.35721 0.23329 ( -0.25242 5.00000)
7.27048 1.67323 1.14549 -2.54049 -0.08341 -0.13192 ( -0.25822 5.00000)
0.75923 0.97416 5.55990 -2.10292 -0.60595 0.26641 ( -0.25039 5.00000)
2.37223 4.61262 0.89458 -1.40367 -0.45650 0.02397 ( -0.25307 5.00000)
5.63210 5.75133 7.27163 0.99013 0.18079 -0.13099 ( 0.02141 3.00000)
2.99844 4.17352 4.35612 1.78017 0.32082 0.05114 ( 0.02076 3.00000)
3.28770 6.60738 9.47516 0.26772 0.03268 0.06854 ( -0.02056 1.00000)
8.85280 9.14246 0.15834 0.19431 0.13456 -0.00361 ( -0.01965 1.00000)
2.73767 9.34174 5.99200 0.45856 0.09916 -0.16833 ( -0.01979 1.00000)
1.39240 9.02600 8.16581 0.35711 0.02228 -0.02713 ( -0.02003 1.00000)
5.24836 2.47471 4.01777 0.32222 -0.00706 0.04111 ( -0.02013 1.00000)
7.17135 2.30730 0.34761 0.27974 -0.02280 0.13426 ( -0.01971 1.00000)
0.21201 1.82925 5.70847 0.23316 -0.11110 0.04164 ( -0.01974 1.00000)
2.10358 5.40322 1.46961 0.11231 -0.01545 -0.00695 ( -0.02074 1.00000)
8.00640 1.09830 3.76986 0.11375 0.05100 0.14068 ( -0.02030 1.00000)
0.80666 4.45653 9.59778 -0.06867 0.01571 -0.16202 ( -0.02162 1.00000)
8.24118 0.84917 7.17412 0.05485 -0.05515 -0.02366 ( -0.02074 1.00000)
4.83148 5.32669 4.74047 0.14584 -0.04635 -0.00960 ( -0.02078 1.00000)
9.70735 0.80525 3.80247 0.18648 -0.02600 0.08442 ( -0.02051 1.00000)
0.47366 3.66384 0.97560 -0.02539 0.03617 0.02931 ( -0.02137 1.00000)
8.55789 9.55071 8.11556 0.08919 0.01615 -0.03189 ( -0.02058 1.00000)
3.90200 5.97370 3.44395 0.12127 0.02434 0.06301 ( -0.02112 1.00000)
4.76991 7.55184 8.22516 -0.05795 0.03175 0.00421 ( -0.02185 1.00000)
7.40987 5.46929 8.30801 -0.16329 -0.01143 -0.01727 ( -0.02131 1.00000)
2.68221 6.58664 2.39179 -0.40101 -0.01122 0.01204 ( -0.02120 1.00000)
1.03771 9.89219 2.26051 -0.36179 0.12612 0.01853 ( -0.02086 1.00000)
9.31644 2.85214 1.99724 -0.53479 -0.10123 -0.04801 ( -0.02053 1.00000)
1.66214 8.28387 3.74301 -0.33391 0.00925 -0.04694 ( -0.02015 1.00000)
0.77436 2.09669 2.52258 -0.39997 0.00131 0.00672 ( -0.02082 1.00000)
1.04704 3.77116 3.45916 0.06772 -0.02395 -0.10194 ( -0.02044 1.00000)
2.49185 3.36983 6.32242 0.15655 0.05662 0.08161 ( -0.02062 1.00000)
1.51918 5.44891 3.24609 0.09029 0.08964 -0.07503 ( -0.02139 1.00000)
4.02220 2.74788 5.74033 0.08676 -0.07288 0.03897 ( -0.02145 1.00000)
4.21107 4.10149 7.54082 -0.00214 0.10415 -0.14728 ( -0.02078 1.00000)
5.08744 4.16746 6.00923 0.07685 0.03039 0.10592 ( -0.02105 1.00000)
8.89671 5.33092 9.14472 0.08266 -0.05950 -0.03747 ( -0.02148 1.00000)
7.32398 6.86522 6.59180 0.60190 0.07900 0.24089 ( -0.01971 1.00000)
6.76177 5.76624 5.33931 0.13484 0.03395 0.03516 ( -0.02109 1.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.40317 -0.00735 -0.00315
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 2( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.89267341
---------------------------------------------------
free energy TOTEN = -5.89267341 eV
energy without entropy = -5.89267341
----------------------------------------- Iteration 2( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.43599E+00 rms(broyden)= 0.43521E+00
rms(prec ) = 0.57524E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -6.03580080
---------------------------------------------------
free energy TOTEN = -6.03580080 eV
energy without entropy = -6.03580080
----------------------------------------- Iteration 2( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.23902E+00 rms(broyden)= 0.23896E+00
rms(prec ) = 0.31033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
1.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.18240461
-V(xc)+E(xc) XCENC = 0.16705330
PAW double counting = 0.70458548 -0.70519262
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.52427794
---------------------------------------------------
free energy TOTEN = -5.54023639 eV
energy without entropy = -5.54023639
----------------------------------------- Iteration 2( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.78180E-01 rms(broyden)= 0.78161E-01
rms(prec ) = 0.10214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
1.0013 2.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.60967738
-V(xc)+E(xc) XCENC = 0.62680156
PAW double counting = 2.39870470 -2.39851500
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.23931747
---------------------------------------------------
free energy TOTEN = -5.22200358 eV
energy without entropy = -5.22200358
----------------------------------------- Iteration 2( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.27744E-01 rms(broyden)= 0.27720E-01
rms(prec ) = 0.36067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8121
0.9486 2.2439 2.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.85030000
-V(xc)+E(xc) XCENC = 0.91660625
PAW double counting = 3.23638292 -3.23558069
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.16318256
---------------------------------------------------
free energy TOTEN = -5.09607408 eV
energy without entropy = -5.09607408
----------------------------------------- Iteration 2( 6) ---------------------------------------
Broyden mixing:
rms(total) = 0.56487E-02 rms(broyden)= 0.56399E-02
rms(prec ) = 0.97251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
0.9489 1.2146 2.4175 2.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.87223566
-V(xc)+E(xc) XCENC = 0.98359718
PAW double counting = 3.18025361 -3.17912125
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18626305
---------------------------------------------------
free energy TOTEN = -5.07376917 eV
energy without entropy = -5.07376917
----------------------------------------- Iteration 2( 7) ---------------------------------------
Broyden mixing:
rms(total) = 0.35546E-02 rms(broyden)= 0.35523E-02
rms(prec ) = 0.55254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
2.6511 2.4499 0.9382 1.0043 1.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.88539620
-V(xc)+E(xc) XCENC = 0.99997461
PAW double counting = 3.16052903 -3.15939821
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18294247
---------------------------------------------------
free energy TOTEN = -5.06723323 eV
energy without entropy = -5.06723323
----------------------------------------- Iteration 2( 8) ---------------------------------------
Broyden mixing:
rms(total) = 0.10097E-02 rms(broyden)= 0.10079E-02
rms(prec ) = 0.17906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7274
3.0230 2.4188 1.8318 0.9204 0.9823 1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.88645516
-V(xc)+E(xc) XCENC = 1.00375213
PAW double counting = 3.09399983 -3.09289392
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18465065
---------------------------------------------------
free energy TOTEN = -5.06624777 eV
energy without entropy = -5.06624777
----------------------------------------- Iteration 2( 9) ---------------------------------------
Broyden mixing:
rms(total) = 0.56724E-03 rms(broyden)= 0.56647E-03
rms(prec ) = 0.87494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
3.3387 2.3909 2.1295 1.6100 1.0513 0.9699 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.88718997
-V(xc)+E(xc) XCENC = 1.00442586
PAW double counting = 3.08589184 -3.08479337
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18429367
---------------------------------------------------
free energy TOTEN = -5.06595930 eV
energy without entropy = -5.06595930
----------------------------------------- Iteration 2( 10) ---------------------------------------
Broyden mixing:
rms(total) = 0.20919E-03 rms(broyden)= 0.20885E-03
rms(prec ) = 0.34140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7868
3.5276 2.5974 2.3727 1.7114 1.2541 0.9692 0.9692 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.88721907
-V(xc)+E(xc) XCENC = 1.00403958
PAW double counting = 3.08821663 -3.08711972
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18395306
---------------------------------------------------
free energy TOTEN = -5.06603563 eV
energy without entropy = -5.06603563
----------------------------------------- Iteration 2( 11) ---------------------------------------
Broyden mixing:
rms(total) = 0.81803E-04 rms(broyden)= 0.81644E-04
rms(prec ) = 0.13000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7703
3.7059 2.7964 2.3811 1.8101 1.4381 1.0161 1.0161 0.9401 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.88707859
-V(xc)+E(xc) XCENC = 1.00365835
PAW double counting = 3.09009990 -3.08900257
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18382830
---------------------------------------------------
free energy TOTEN = -5.06615120 eV
energy without entropy = -5.06615120
----------------------------------------- Iteration 2( 12) ---------------------------------------
Broyden mixing:
rms(total) = 0.37096E-04 rms(broyden)= 0.37048E-04
rms(prec ) = 0.56784E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7921
3.9457 2.8951 2.3872 2.0349 1.7023 1.1959 1.0429 0.9759 0.9284 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.88697659
-V(xc)+E(xc) XCENC = 1.00349153
PAW double counting = 3.09095000 -3.08985201
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18382282
---------------------------------------------------
free energy TOTEN = -5.06620991 eV
energy without entropy = -5.06620991
----------------------------------------- Iteration 2( 13) ---------------------------------------
Broyden mixing:
rms(total) = 0.14449E-04 rms(broyden)= 0.14423E-04
rms(prec ) = 0.21462E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
4.0147 3.0227 2.4531 2.2794 1.8049 1.3706 1.0407 1.0407 0.9164 0.9862
0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.88694707
-V(xc)+E(xc) XCENC = 1.00343960
PAW double counting = 3.09111342 -3.09001552
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18382152
---------------------------------------------------
free energy TOTEN = -5.06623108 eV
energy without entropy = -5.06623108
----------------------------------------- Iteration 2( 14) ---------------------------------------
Broyden mixing:
rms(total) = 0.59568E-05 rms(broyden)= 0.59455E-05
rms(prec ) = 0.85322E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
4.2090 3.1613 2.6198 2.3464 1.8958 1.6453 1.1892 1.0381 1.0102 0.9575
0.8864 0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.88694870
-V(xc)+E(xc) XCENC = 1.00343725
PAW double counting = 3.09111348 -3.09001565
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.18381849
---------------------------------------------------
free energy TOTEN = -5.06623211 eV
energy without entropy = -5.06623211
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.420 10.996 -0.240
dielectric tensor component 2 : 0.072 2.897 -0.041
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-1.71341 -2.54774 1.63895 ( 0.23993 -0.15402 0.15065)
-2.54774 -1.45088 0.02595 ( -0.15402 0.24870 -0.03235)
1.63895 0.02594 5.12791 ( 0.15065 -0.03235 0.56786)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.02618 -0.03892 0.02504
-0.03892 -0.02216 0.00040
0.02504 0.00040 0.07834
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
5.14271 6.57990 8.57192 0.96675 0.38329 0.15945 ( -0.08576 4.00000)
8.49211 5.41749 8.12484 0.30268 0.39007 -0.42883 ( -0.09173 4.00000)
5.20050 4.26087 7.09911 -0.08746 -1.81557 0.11328 ( -0.09981 4.00000)
8.79531 0.49824 3.26349 -0.18164 -1.07705 0.35570 ( -0.09646 4.00000)
6.40461 6.46335 6.10855 -0.22693 -1.30556 0.62367 ( -0.10014 4.00000)
1.26993 3.88807 0.25625 0.19954 -0.26334 0.02279 ( -0.09578 4.00000)
9.03961 0.24890 7.62781 0.05122 -1.09944 -0.27141 ( -0.09843 4.00000)
1.56356 4.61585 3.95328 0.26634 -0.65748 -0.10810 ( -0.09980 4.00000)
4.25053 5.02190 3.85646 -0.15271 -0.83025 0.16006 ( -0.09809 4.00000)
3.01402 3.00667 5.41979 -0.31249 -1.42302 0.32625 ( -0.09992 4.00000)
6.34707 6.85039 9.37237 -0.66970 -1.61360 -0.84054 ( -0.65895 6.00000)
5.17697 4.40467 1.09395 0.14066 -1.14853 0.24050 ( -0.67058 6.00000)
2.78690 1.06797 3.48358 -0.12610 -1.15182 -0.32424 ( -0.66491 6.00000)
2.39033 1.28242 0.79331 -0.11126 -1.53162 0.90366 ( -0.67464 6.00000)
6.43004 9.57703 9.57384 0.73273 -2.66075 0.40088 ( -0.67786 6.00000)
3.59105 3.14094 9.36420 -0.45351 -1.83703 -0.17472 ( -0.65840 6.00000)
5.98695 8.01911 1.52673 0.24265 -1.29766 -0.35257 ( -0.67498 6.00000)
4.27612 0.35768 8.44640 -0.01918 -1.21334 -0.16574 ( -0.66474 6.00000)
4.84503 1.20774 0.73028 0.05410 -1.19481 -0.20370 ( -0.66833 6.00000)
8.33679 7.65488 3.12101 -0.10348 -2.82871 -0.58355 ( -0.67863 6.00000)
6.30602 2.01440 8.77435 -0.19995 -1.83238 0.84347 ( -0.66869 6.00000)
5.50819 1.45964 6.36534 -0.53799 -2.37254 -0.08046 ( -0.66635 6.00000)
0.57098 6.70845 9.26614 0.07403 -1.29912 -0.05978 ( -0.66232 6.00000)
1.34558 1.55002 8.61546 -0.45587 -1.37689 -0.36425 ( -0.65877 6.00000)
7.16713 9.06615 4.97500 -0.56518 -1.48317 0.26852 ( -0.67459 6.00000)
8.88342 6.65539 7.50706 -0.65217 -1.61064 0.17826 ( -0.65300 6.00000)
0.93969 7.94771 1.28841 -0.28239 -1.48477 -0.40243 ( -0.67463 6.00000)
7.60488 3.00405 6.62540 -0.31674 -1.53069 -0.00400 ( -0.66733 6.00000)
9.26579 2.87257 8.64940 0.36093 -2.37544 0.71615 ( -0.67041 6.00000)
7.03727 5.22823 2.81225 -1.23927 -1.76706 -0.05166 ( -0.67438 6.00000)
4.96761 7.99757 4.04531 0.03481 -1.40407 0.41319 ( -0.66823 6.00000)
5.30458 8.88589 6.67578 0.67228 -2.40586 -0.51554 ( -0.67342 6.00000)
9.69492 8.74319 5.16558 -0.16401 -1.50650 -0.28521 ( -0.66564 6.00000)
3.49602 8.84459 1.99134 -0.38999 -1.52502 0.06188 ( -0.66628 6.00000)
5.67424 0.08404 2.90353 -0.41771 -2.58033 0.29987 ( -0.67352 6.00000)
0.96331 6.08835 6.40606 -0.11582 -1.90935 -1.08170 ( -0.66362 6.00000)
10.00196 3.77792 6.14808 -0.19110 -1.78628 0.38466 ( -0.66691 6.00000)
9.21358 5.54190 4.31007 0.57560 -1.27734 0.55088 ( -0.67406 6.00000)
9.35296 5.90882 1.51144 -0.22581 -1.53345 0.49422 ( -0.66144 6.00000)
9.67470 0.92322 0.30342 -0.13885 -1.24764 0.08161 ( -0.66431 6.00000)
3.87706 4.54812 0.09477 0.13485 2.94406 -0.20943 ( 0.19400 4.00000)
2.16039 7.95805 2.38891 0.00349 2.96761 0.12145 ( 0.20536 4.00000)
6.80535 8.13569 0.09813 -0.20157 3.53127 0.19500 ( 0.18743 4.00000)
2.38415 1.30502 5.07834 0.36596 2.76639 -0.01951 ( 0.20342 4.00000)
5.58172 4.38668 2.69956 0.57578 3.17476 -0.08380 ( 0.19459 4.00000)
5.48940 0.74840 9.47789 -0.27267 3.40089 -0.10503 ( 0.18690 4.00000)
0.34322 5.07382 5.23785 -0.21314 2.84206 0.10573 ( 0.19579 4.00000)
4.58999 0.17181 6.84299 -0.11795 3.46309 0.01027 ( 0.19354 4.00000)
2.16817 2.39046 9.78404 0.50659 2.92299 -0.09807 ( 0.19933 4.00000)
9.87154 1.36081 8.87028 0.34658 2.87058 -0.04423 ( 0.19702 4.00000)
8.50066 8.98653 4.04876 0.65198 3.24997 0.25369 ( 0.19470 4.00000)
5.83586 1.44681 2.02255 -0.03225 3.26292 0.21280 ( 0.19580 4.00000)
9.89753 7.14469 0.51465 -0.13167 2.84160 0.04720 ( 0.18596 4.00000)
8.86962 3.76021 7.33394 0.12179 2.89994 -0.55802 ( 0.19984 4.00000)
6.13907 2.68549 7.27961 0.04492 3.44971 -0.40924 ( 0.19739 4.00000)
1.74433 1.02163 2.24218 0.36365 1.96397 -0.42361 ( 0.20869 4.00000)
5.92873 8.08931 5.39496 -0.30141 3.37152 0.05776 ( 0.19677 4.00000)
0.06967 9.75089 6.36341 -0.18118 3.13097 -0.20795 ( 0.20113 4.00000)
5.02894 8.78116 2.60209 0.37519 3.15996 0.01556 ( 0.18516 4.00000)
0.34297 7.02146 7.63196 0.74672 3.58373 0.28438 ( 0.19050 4.00000)
8.46170 6.03607 2.93116 0.41934 3.57706 -0.34298 ( 0.17917 4.00000)
8.85525 1.47993 1.67150 -0.06876 1.74671 -0.36654 ( 0.20814 4.00000)
4.06919 5.97373 9.31350 -0.43196 -1.23381 0.51042 ( -0.25331 5.00000)
8.54272 8.16234 0.20173 0.34819 -1.53905 0.10640 ( -0.25237 5.00000)
3.22493 0.07743 5.89855 0.10724 -1.57985 0.21198 ( -0.25989 5.00000)
0.98162 8.59807 7.32970 -0.02260 -2.22642 0.49708 ( -0.24542 5.00000)
5.69069 2.72112 3.13270 0.25468 -2.27370 -0.24101 ( -0.25242 5.00000)
7.27048 1.67323 1.14549 0.07893 -1.09688 0.00748 ( -0.25822 5.00000)
0.75923 0.97416 5.55990 -0.38181 -1.79565 0.23537 ( -0.25039 5.00000)
2.37223 4.61262 0.89458 -0.13694 -1.16870 -0.15564 ( -0.25307 5.00000)
5.63210 5.75133 7.27163 0.63013 1.63884 -0.19510 ( 0.02141 3.00000)
2.99844 4.17352 4.35612 -0.03236 1.13950 -0.68959 ( 0.02076 3.00000)
3.28770 6.60738 9.47516 -0.08142 0.13215 0.00829 ( -0.02056 1.00000)
8.85280 9.14246 0.15834 0.11678 0.55660 -0.02903 ( -0.01965 1.00000)
2.73767 9.34174 5.99200 0.12165 0.26673 -0.05245 ( -0.01979 1.00000)
1.39240 9.02600 8.16581 -0.02294 0.28281 -0.00265 ( -0.02003 1.00000)
5.24836 2.47471 4.01777 -0.03103 0.23386 -0.04424 ( -0.02013 1.00000)
7.17135 2.30730 0.34761 -0.00830 0.25775 -0.02036 ( -0.01971 1.00000)
0.21201 1.82925 5.70847 -0.08269 0.61385 0.16263 ( -0.01974 1.00000)
2.10358 5.40322 1.46961 0.04645 0.38381 0.03806 ( -0.02074 1.00000)
8.00640 1.09830 3.76986 -0.01081 0.02694 -0.03347 ( -0.02030 1.00000)
0.80666 4.45653 9.59778 -0.05897 0.09887 0.03186 ( -0.02162 1.00000)
8.24118 0.84917 7.17412 0.05639 0.16284 -0.00948 ( -0.02074 1.00000)
4.83148 5.32669 4.74047 0.13484 0.11042 0.01155 ( -0.02078 1.00000)
9.70735 0.80525 3.80247 0.03302 0.00121 0.02051 ( -0.02051 1.00000)
0.47366 3.66384 0.97560 -0.08249 0.19581 -0.01673 ( -0.02137 1.00000)
8.55789 9.55071 8.11556 -0.09498 0.10742 -0.00134 ( -0.02058 1.00000)
3.90200 5.97370 3.44395 0.02161 0.03953 -0.05399 ( -0.02112 1.00000)
4.76991 7.55184 8.22516 0.04495 0.06376 -0.17537 ( -0.02185 1.00000)
7.40987 5.46929 8.30801 -0.14078 0.08936 0.11753 ( -0.02131 1.00000)
2.68221 6.58664 2.39179 0.02655 -0.55080 -0.13482 ( -0.02120 1.00000)
1.03771 9.89219 2.26051 0.12777 -0.56702 0.11616 ( -0.02086 1.00000)
9.31644 2.85214 1.99724 -0.01339 -0.45218 0.06263 ( -0.02053 1.00000)
1.66214 8.28387 3.74301 0.04509 -0.52097 0.00943 ( -0.02015 1.00000)
0.77436 2.09669 2.52258 -0.12334 -0.44547 -0.00855 ( -0.02082 1.00000)
1.04704 3.77116 3.45916 -0.02079 0.09800 0.03317 ( -0.02044 1.00000)
2.49185 3.36983 6.32242 0.09641 0.09633 -0.04214 ( -0.02062 1.00000)
1.51918 5.44891 3.24609 0.07730 0.02193 0.13382 ( -0.02139 1.00000)
4.02220 2.74788 5.74033 -0.00203 0.16758 0.04153 ( -0.02145 1.00000)
4.21107 4.10149 7.54082 -0.05313 0.15518 -0.10330 ( -0.02078 1.00000)
5.08744 4.16746 6.00923 -0.01748 0.09968 -0.07381 ( -0.02105 1.00000)
8.89671 5.33092 9.14472 0.00534 0.04108 0.05033 ( -0.02148 1.00000)
7.32398 6.86522 6.59180 -0.06535 0.16064 -0.02339 ( -0.01971 1.00000)
6.76177 5.76624 5.33931 0.06074 -0.02630 -0.03374 ( -0.02109 1.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00828 0.40265 0.00202
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 3( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.82184214
---------------------------------------------------
free energy TOTEN = -5.82184214 eV
energy without entropy = -5.82184214
----------------------------------------- Iteration 3( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.43335E+00 rms(broyden)= 0.43258E+00
rms(prec ) = 0.57400E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.94745774
---------------------------------------------------
free energy TOTEN = -5.94745774 eV
energy without entropy = -5.94745774
----------------------------------------- Iteration 3( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.23605E+00 rms(broyden)= 0.23600E+00
rms(prec ) = 0.30582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
1.5732
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.18768125
-V(xc)+E(xc) XCENC = 0.16693457
PAW double counting = 0.66990236 -0.67051811
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.41866033
---------------------------------------------------
free energy TOTEN = -5.44002275 eV
energy without entropy = -5.44002275
----------------------------------------- Iteration 3( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.81500E-01 rms(broyden)= 0.81484E-01
rms(prec ) = 0.10495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
0.9991 2.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.59949329
-V(xc)+E(xc) XCENC = 0.60458200
PAW double counting = 2.16622606 -2.16587651
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.14367783
---------------------------------------------------
free energy TOTEN = -5.13823958 eV
energy without entropy = -5.13823958
----------------------------------------- Iteration 3( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.26853E-01 rms(broyden)= 0.26829E-01
rms(prec ) = 0.33696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7965
0.9531 2.2182 2.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.85770028
-V(xc)+E(xc) XCENC = 0.91208131
PAW double counting = 2.96495302 -2.96384442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5.06094485
---------------------------------------------------
free energy TOTEN = -5.00545521 eV
energy without entropy = -5.00545521
----------------------------------------- Iteration 3( 6) ---------------------------------------