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 2025.04.22 19:18:20
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 = optical spectra (SiCONB) BN(O)2 Si25BC7N8O31H29 + B, from job 1774(PBE-AM05)
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 732
ICHARG = 11
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.75 0.77 0.82 0.32
NEDOS = 3000
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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: optical spectra (SiCONB) BN(O)2 Si25BC7N
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 0.475 0.670 0.890- 94 1.48 26 1.68 57 1.71 6 2.31
2 0.783 0.583 0.700- 95 1.50 42 1.67 17 2.29 6 2.32
3 0.375 0.435 0.060- 27 1.64 30 1.69 57 1.71 64 1.72
4 0.232 0.752 0.234- 96 1.47 99 1.48 43 1.64 50 1.69
5 0.691 0.810 0.031- 26 1.65 32 1.65 58 1.74 65 1.86
6 0.556 0.562 0.707- 33 1.65 31 1.66 1 2.31 2 2.32
7 0.244 0.123 0.475- 55 1.63 28 1.65 59 1.69 63 1.71
8 0.550 0.424 0.302- 46 1.66 27 1.67 62 1.71 60 1.72
9 0.533 0.095 0.933- 35 1.62 34 1.65 37 1.67 65 1.85
10 0.048 0.491 0.522- 41 1.61 54 1.63 52 1.63 53 1.66
11 0.444 0.022 0.677- 48 1.63 34 1.64 59 1.65 38 1.66
12 0.220 0.231 0.968- 29 1.64 40 1.65 30 1.66 67 1.85
13 0.976 0.154 0.868- 45 1.66 40 1.66 56 1.67 68 1.86
14 0.850 0.870 0.399- 36 1.63 49 1.67 69 1.84 66 1.88
15 0.579 0.153 0.206- 51 1.64 35 1.65 62 1.69 70 1.83
16 0.979 0.682 0.046- 43 1.65 39 1.70 58 1.73 71 1.87
17 0.871 0.376 0.715- 45 1.64 44 1.66 53 1.66 2 2.29
18 0.598 0.269 0.705- 37 1.63 31 1.63 44 1.64 38 1.64
19 0.178 0.063 0.196- 100 1.46 97 1.47 29 1.62 28 1.63
20 0.553 0.797 0.531- 33 1.63 47 1.64 48 1.66 69 1.82
21 0.024 0.974 0.620- 49 1.65 63 1.74 61 1.77 68 1.87
22 0.495 0.868 0.251- 51 1.62 32 1.63 47 1.64 50 1.66
23 0.025 0.713 0.747- 52 1.64 39 1.66 42 1.67 61 1.73
24 0.837 0.571 0.296- 36 1.63 54 1.66 46 1.66 71 1.87
25 0.885 0.147 0.169- 98 1.49 56 1.71 70 1.82 66 1.87
26 0.628 0.685 0.948- 5 1.65 1 1.68
27 0.513 0.436 0.142- 3 1.64 8 1.67
28 0.275 0.071 0.324- 19 1.63 7 1.65
29 0.241 0.095 0.053- 19 1.62 12 1.64
30 0.356 0.317 0.944- 12 1.66 3 1.69
31 0.515 0.405 0.688- 18 1.63 6 1.66
32 0.612 0.792 0.172- 22 1.63 5 1.65
33 0.530 0.643 0.569- 20 1.63 6 1.65
34 0.413 0.051 0.833- 11 1.64 9 1.65
35 0.481 0.133 0.078- 9 1.62 15 1.65
36 0.846 0.729 0.324- 14 1.63 24 1.63
37 0.604 0.222 0.858- 18 1.63 9 1.67
38 0.538 0.144 0.623- 18 1.64 11 1.66
39 0.053 0.656 0.898- 23 1.66 16 1.70
40 0.135 0.178 0.840- 12 1.65 13 1.66
41 0.193 0.469 0.463- 72 1.38 10 1.61
42 0.861 0.721 0.744- 23 1.67 2 1.67
43 0.111 0.721 0.131- 4 1.64 16 1.65
44 0.747 0.295 0.647- 18 1.64 17 1.66
45 0.909 0.302 0.853- 17 1.64 13 1.66
46 0.689 0.508 0.325- 8 1.66 24 1.66
47 0.465 0.803 0.396- 22 1.64 20 1.64
48 0.506 0.874 0.667- 11 1.63 20 1.66
49 0.974 0.868 0.507- 21 1.65 14 1.67
50 0.352 0.851 0.176- 22 1.66 4 1.69
51 0.560 0.011 0.280- 22 1.62 15 1.64
52 0.065 0.609 0.630- 10 1.63 23 1.64
53 0.994 0.363 0.607- 10 1.66 17 1.66
54 0.951 0.508 0.395- 10 1.63 24 1.66
55 0.310 0.268 0.485- 72 1.38 7 1.63
56 0.953 0.102 0.022- 13 1.67 25 1.71
57 0.365 0.586 0.986- 73 1.03 3 1.71 1 1.71
58 0.862 0.805 0.037- 74 1.03 16 1.73 5 1.74
59 0.321 0.011 0.571- 75 1.02 11 1.65 7 1.69
60 0.420 0.471 0.398- 91 1.02 72 1.44 8 1.72
61 0.108 0.859 0.720- 76 1.02 23 1.73 21 1.77
62 0.560 0.259 0.333- 77 1.02 15 1.69 8 1.71
63 0.086 0.107 0.532- 79 1.03 7 1.71 21 1.74
64 0.237 0.402 0.152- 80 1.02 67 1.47 3 1.72
65 0.660 0.965 0.939- 87 1.10 81 1.10 9 1.85 5 1.86
66 0.875 0.030 0.311- 88 1.11 82 1.11 25 1.87 14 1.88
67 0.132 0.360 0.061- 89 1.09 83 1.10 64 1.47 12 1.85
68 0.905 0.043 0.741- 90 1.10 84 1.10 13 1.86 21 1.87
69 0.709 0.883 0.512- 85 1.10 92 1.10 20 1.82 14 1.84
70 0.727 0.217 0.125- 78 1.09 101 1.10 25 1.82 15 1.83
71 0.881 0.546 0.119- 86 1.09 93 1.11 16 1.87 24 1.87
72 0.308 0.399 0.448- 41 1.38 55 1.38 60 1.44
73 0.271 0.618 0.970- 57 1.03
74 0.900 0.898 0.025- 58 1.03
75 0.277 0.920 0.572- 59 1.02
76 0.158 0.896 0.799- 61 1.02
77 0.513 0.227 0.416- 62 1.02
78 0.717 0.227 0.018- 70 1.09
79 0.039 0.195 0.553- 63 1.03
80 0.207 0.467 0.222- 64 1.02
81 0.670 0.931 0.836- 65 1.10
82 0.800 0.089 0.363- 66 1.11
83 0.098 0.437 0.993- 67 1.10
84 0.823 0.097 0.694- 68 1.10
85 0.754 0.873 0.610- 69 1.10
86 0.923 0.448 0.106- 71 1.09
87 0.750 0.023 0.956- 65 1.10
88 0.966 0.060 0.363- 66 1.11
89 0.047 0.325 0.117- 67 1.09
90 0.863 0.957 0.789- 68 1.10
91 0.406 0.570 0.408- 60 1.02
92 0.674 0.985 0.508- 69 1.10
93 0.787 0.545 0.065- 71 1.11
94 0.412 0.801 0.873- 1 1.48
95 0.791 0.580 0.553- 2 1.50
96 0.297 0.625 0.260- 4 1.47
97 0.109 0.937 0.190- 19 1.47
98 0.943 0.265 0.235- 25 1.49
99 0.178 0.805 0.358- 4 1.48
100 0.084 0.168 0.227- 19 1.46
101 0.735 0.319 0.160- 70 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)
0.474839230 0.670233400 0.889797330
0.783086710 0.583081420 0.699760300
0.374510380 0.435279210 0.059649250
0.232123210 0.751723520 0.234209080
0.691075240 0.810031160 0.030648000
0.555804060 0.562015570 0.706967320
0.244210880 0.122521650 0.474840440
0.550232840 0.424082740 0.302216290
0.533045340 0.094704840 0.932838080
0.047772190 0.490869620 0.522083100
0.444224910 0.021899760 0.676793590
0.220284320 0.230540110 0.968041260
0.976283130 0.154325090 0.867843800
0.850037540 0.869586040 0.399405710
0.578931720 0.153148440 0.206208760
0.979392370 0.682377490 0.045580470
0.871430790 0.376311770 0.714755820
0.598464320 0.268877180 0.704946310
0.178241210 0.063210220 0.196221860
0.553241410 0.796953830 0.530940070
0.023843320 0.973886200 0.619682810
0.494912100 0.867632860 0.251156260
0.025171490 0.712597480 0.747459720
0.837335940 0.570916450 0.296433560
0.885105670 0.147175840 0.169414590
0.628390930 0.685049720 0.947999080
0.513266750 0.436393190 0.142446120
0.274947820 0.071470520 0.324239580
0.240602000 0.094941370 0.052960750
0.356379140 0.317052470 0.943941770
0.514549010 0.404953250 0.687697990
0.612146880 0.791758610 0.171941180
0.529512660 0.643015610 0.568857800
0.412702210 0.050521530 0.832834200
0.480744500 0.133260200 0.078342630
0.845525390 0.728800780 0.323528190
0.604497540 0.222299360 0.858170310
0.537950530 0.143974180 0.623220490
0.052662540 0.656150470 0.897870240
0.135230830 0.178005600 0.840010610
0.193259740 0.469477600 0.462966760
0.861495460 0.720718110 0.743817630
0.111468260 0.720932300 0.131083850
0.746636730 0.294954600 0.647488170
0.908951610 0.302004610 0.853053310
0.689018130 0.507543630 0.324639030
0.465292310 0.803113210 0.395675660
0.506090410 0.873816580 0.667154970
0.974219630 0.867572460 0.506695820
0.351511510 0.851083000 0.175571550
0.559978310 0.010717480 0.279885970
0.064582270 0.608974970 0.630074930
0.994107260 0.362546100 0.607201740
0.951224470 0.508147200 0.394692380
0.310002010 0.268480590 0.485170200
0.953311040 0.102458060 0.022253400
0.365461050 0.586094680 0.986145100
0.862149360 0.805155140 0.036929380
0.320916050 0.010847040 0.571104020
0.419549370 0.471079260 0.398435170
0.107953730 0.858700100 0.719630490
0.560266920 0.259472390 0.333307140
0.086099470 0.107493440 0.531624420
0.236729650 0.402108810 0.152181640
0.660365840 0.965176850 0.938726790
0.875257250 0.029857340 0.310540680
0.131751630 0.359813090 0.061341740
0.904647110 0.043245540 0.740857300
0.709446030 0.883034730 0.512231300
0.726603530 0.216917410 0.124747860
0.880874780 0.545666220 0.119392770
0.308439110 0.399112900 0.448084200
0.270839350 0.617703490 0.970131890
0.900157520 0.897929300 0.025398780
0.276994820 0.920236080 0.571511270
0.157668870 0.895632800 0.799022890
0.512906520 0.227458680 0.415901390
0.717160420 0.227079470 0.018401970
0.038793420 0.194505060 0.552591710
0.206900360 0.467104090 0.222448960
0.669898120 0.930620110 0.836161240
0.799699860 0.089191950 0.363434880
0.097645340 0.437341990 0.993155730
0.823374690 0.096905320 0.694225360
0.753676680 0.872575070 0.610439260
0.922807440 0.447867580 0.106122460
0.750027790 0.022954100 0.955952850
0.965756120 0.059658280 0.363307350
0.046989120 0.325003480 0.117084810
0.862624020 0.956610290 0.789468450
0.406181400 0.570082300 0.408297800
0.673728040 0.985488260 0.508491780
0.786974980 0.544827630 0.064519170
0.412001980 0.800548030 0.873367990
0.791166610 0.580373940 0.552859070
0.296693720 0.625260760 0.259765710
0.108658380 0.936502070 0.189975350
0.942738030 0.264812800 0.235135180
0.177780210 0.805456510 0.358146510
0.083923390 0.167841520 0.226563670
0.734663800 0.318558530 0.160215460
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
----------------------------------------------------------------------------------------
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
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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 732
number of dos NEDOS = 3000 number of ions NIONS = 101
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 = 25 31 8 7 1 29
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 = optical spectra (SiCONB) BN(O)2 Si25BC7N
POSCAR = optical spectra (SiCONB) BN(O)2 Si25BC7N
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 = 11 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 = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.236E-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 = 28.09 16.00 14.00 12.01 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 5.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.75 0.77 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 = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.34E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.38 70.07
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= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant 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
no mixing
using additional bands 539
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
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
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)
0.47483923 0.67023340 0.88979733
0.78308671 0.58308142 0.69976030
0.37451038 0.43527921 0.05964925
0.23212321 0.75172352 0.23420908
0.69107524 0.81003116 0.03064800
0.55580406 0.56201557 0.70696732
0.24421088 0.12252165 0.47484044
0.55023284 0.42408274 0.30221629
0.53304534 0.09470484 0.93283808
0.04777219 0.49086962 0.52208310
0.44422491 0.02189976 0.67679359
0.22028432 0.23054011 0.96804126
0.97628313 0.15432509 0.86784380
0.85003754 0.86958604 0.39940571
0.57893172 0.15314844 0.20620876
0.97939237 0.68237749 0.04558047
0.87143079 0.37631177 0.71475582
0.59846432 0.26887718 0.70494631
0.17824121 0.06321022 0.19622186
0.55324141 0.79695383 0.53094007
0.02384332 0.97388620 0.61968281
0.49491210 0.86763286 0.25115626
0.02517149 0.71259748 0.74745972
0.83733594 0.57091645 0.29643356
0.88510567 0.14717584 0.16941459
0.62839093 0.68504972 0.94799908
0.51326675 0.43639319 0.14244612
0.27494782 0.07147052 0.32423958
0.24060200 0.09494137 0.05296075
0.35637914 0.31705247 0.94394177
0.51454901 0.40495325 0.68769799
0.61214688 0.79175861 0.17194118
0.52951266 0.64301561 0.56885780
0.41270221 0.05052153 0.83283420
0.48074450 0.13326020 0.07834263
0.84552539 0.72880078 0.32352819
0.60449754 0.22229936 0.85817031
0.53795053 0.14397418 0.62322049
0.05266254 0.65615047 0.89787024
0.13523083 0.17800560 0.84001061
0.19325974 0.46947760 0.46296676
0.86149546 0.72071811 0.74381763
0.11146826 0.72093230 0.13108385
0.74663673 0.29495460 0.64748817
0.90895161 0.30200461 0.85305331
0.68901813 0.50754363 0.32463903
0.46529231 0.80311321 0.39567566
0.50609041 0.87381658 0.66715497
0.97421963 0.86757246 0.50669582
0.35151151 0.85108300 0.17557155
0.55997831 0.01071748 0.27988597
0.06458227 0.60897497 0.63007493
0.99410726 0.36254610 0.60720174
0.95122447 0.50814720 0.39469238
0.31000201 0.26848059 0.48517020
0.95331104 0.10245806 0.02225340
0.36546105 0.58609468 0.98614510
0.86214936 0.80515514 0.03692938
0.32091605 0.01084704 0.57110402
0.41954937 0.47107926 0.39843517
0.10795373 0.85870010 0.71963049
0.56026692 0.25947239 0.33330714
0.08609947 0.10749344 0.53162442
0.23672965 0.40210881 0.15218164
0.66036584 0.96517685 0.93872679
0.87525725 0.02985734 0.31054068
0.13175163 0.35981309 0.06134174
0.90464711 0.04324554 0.74085730
0.70944603 0.88303473 0.51223130
0.72660353 0.21691741 0.12474786
0.88087478 0.54566622 0.11939277
0.30843911 0.39911290 0.44808420
0.27083935 0.61770349 0.97013189
0.90015752 0.89792930 0.02539878
0.27699482 0.92023608 0.57151127
0.15766887 0.89563280 0.79902289
0.51290652 0.22745868 0.41590139
0.71716042 0.22707947 0.01840197
0.03879342 0.19450506 0.55259171
0.20690036 0.46710409 0.22244896
0.66989812 0.93062011 0.83616124
0.79969986 0.08919195 0.36343488
0.09764534 0.43734199 0.99315573
0.82337469 0.09690532 0.69422536
0.75367668 0.87257507 0.61043926
0.92280744 0.44786758 0.10612246
0.75002779 0.02295410 0.95595285
0.96575612 0.05965828 0.36330735
0.04698912 0.32500348 0.11708481
0.86262402 0.95661029 0.78946845
0.40618140 0.57008230 0.40829780
0.67372804 0.98548826 0.50849178
0.78697498 0.54482763 0.06451917
0.41200198 0.80054803 0.87336799
0.79116661 0.58037394 0.55285907
0.29669372 0.62526076 0.25976571
0.10865838 0.93650207 0.18997535
0.94273803 0.26481280 0.23513518
0.17778021 0.80545651 0.35814651
0.08392339 0.16784152 0.22656367
0.73466380 0.31855853 0.16021546
position of ions in cartesian coordinates (Angst):
4.82436658 6.80957134 9.04034087
7.95616097 5.92410723 7.10956465
3.80502546 4.42243677 0.60603638
2.35837181 7.63751096 2.37956425
7.02132444 8.22991659 0.31138368
5.64696925 5.71007819 7.18278797
2.48118254 1.24481996 4.82437887
5.59036565 4.30868064 3.07051751
5.41574065 0.96220117 9.47763489
0.48536545 4.98723534 5.30436430
4.51332509 0.22250156 6.87622287
2.23808869 2.34228752 9.83529920
9.91903660 1.56794291 8.81729301
8.63638141 8.83499417 4.05796201
5.88194628 1.55598815 2.09508100
9.95062648 6.93295530 0.46309758
8.85373683 3.82332758 7.26191913
6.08039749 2.73179215 7.16225451
1.81093069 0.64221584 1.99361410
5.62093273 8.09705091 5.39435111
0.24224813 9.89468379 6.29597735
5.02830694 8.81514986 2.55174760
0.25574234 7.23999040 7.59419076
8.50733315 5.80051113 3.01176497
8.99267361 1.49530653 1.72125223
6.38445185 6.96010516 9.63167065
5.21479018 4.43375481 1.44725258
2.79346985 0.72614048 3.29427413
2.44451632 0.96460432 0.53808122
3.62081206 3.22125310 9.59044838
5.22781794 4.11432502 6.98701158
6.21941230 8.04426748 1.74692239
5.37984863 6.53303860 5.77959525
4.19305445 0.51329874 8.46159547
4.88436412 1.35392363 0.79596112
8.59053796 7.40461592 3.28704641
6.14169501 2.25856150 8.71901035
5.46557738 1.46277767 6.33192018
0.53505141 6.66648878 9.12236164
1.37394523 1.80853690 8.53450780
1.96351896 4.76989242 4.70374228
8.75279387 7.32249600 7.55718712
1.13251752 7.32467217 1.33181192
7.58582918 2.99673874 6.57847981
9.23494836 3.06836684 8.66702163
7.00042420 5.15664328 3.29833254
4.72736987 8.15963021 4.02006471
5.14187857 8.87797645 6.77829450
9.89807144 8.81453619 5.14802953
3.57135694 8.64700328 1.78380695
5.68937963 0.10888960 2.84364146
0.65615586 6.18718570 6.40156129
10.10012976 3.68346838 6.16916968
9.66444062 5.16277555 4.01007458
3.14962042 2.72776279 4.92932923
9.68564017 1.04097389 0.22609454
3.71308427 5.95472195 10.01923422
8.75943750 8.18037622 0.37520250
3.26050707 0.11020593 5.80241684
4.26262160 4.78616528 4.04810133
1.09680990 8.72439302 7.31144578
5.69231191 2.63623948 3.38640054
0.87477062 1.09213335 5.40130411
2.40517324 4.08542551 1.54616546
6.70931693 9.80619680 9.53746419
8.89261366 0.30335057 3.15509331
1.33859656 3.65570099 0.62323208
9.19121464 0.43937469 7.52711017
7.20797166 8.97163286 5.20427001
7.38229186 2.20388089 1.26743826
8.94968776 5.54396880 1.21303054
3.13374136 4.05498706 4.55253547
2.75172780 6.27586746 9.85654000
9.14560040 9.12296169 0.25805160
2.81426737 9.34959857 5.80655450
1.60191572 9.09962925 8.11807256
5.21113024 2.31098019 4.22555812
7.28634987 2.30712742 0.18696402
0.39414115 1.97617141 5.61433177
2.10210766 4.74577755 2.26008143
6.80616490 9.45510032 8.49539820
8.12495058 0.90619021 3.69249838
0.99207665 4.44339462 10.09046222
8.36548685 0.98455805 7.05332966
7.65735507 8.86536271 6.20206288
9.37572359 4.55033461 1.07820419
7.62028235 0.23321366 9.71248096
9.81208218 0.60612812 3.69120268
0.47740946 3.30203536 1.18958167
8.76426004 9.71916055 8.02099945
4.12680302 5.79203617 4.14830565
6.84507689 10.01256072 5.16627648
7.99566580 5.53544872 0.65551477
4.18594012 8.13356798 8.87341878
8.03825276 5.89659923 5.61704815
3.01440820 6.35264932 2.63921961
1.10396914 9.51486103 1.93014956
9.57821838 2.69049805 2.38897343
1.80624693 8.18343814 3.63876854
0.85266164 1.70526984 2.30188689
7.46418421 3.23655466 1.62778907
--------------------------------------------------------------------------------------------------------
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 3419658. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11287. kBytes
fftplans : 34720. kBytes
grid : 94480. kBytes
one-center: 310. kBytes
wavefun : 3248861. kBytes
initial charge density was supplied:
number of electron 385.9999839 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2183
Maximum index for augmentation-charges 3882 (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) ---------------------------------------
eigenvalue-minimisations : 20496
total energy-change (2. order) : 0.1308266E+04 (-0.1269944E+05)
number of electron 385.9999839 magnetization
augmentation part 385.9999839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12232.96587408
-Hartree energ DENC = -7939.67498509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.05054106
PAW double counting = 51939.69063684 -51582.92180776
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 28.07479535
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1308.26635016 eV
energy without entropy = 1308.26635016 energy(sigma->0) = 1308.26635016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 24384
total energy-change (2. order) :-0.1885815E+04 (-0.1787710E+04)
number of electron 385.9999839 magnetization
augmentation part 385.9999839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12232.96587408
-Hartree energ DENC = -7939.67498509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.05054106
PAW double counting = 51939.69063684 -51582.92180776
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1857.74024597
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -577.54869117 eV
energy without entropy = -577.54869117 energy(sigma->0) = -577.54869117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 24304
total energy-change (2. order) :-0.8143149E+02 (-0.8026001E+02)
number of electron 385.9999839 magnetization
augmentation part 385.9999839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12232.96587408
-Hartree energ DENC = -7939.67498509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.05054106
PAW double counting = 51939.69063684 -51582.92180776
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1939.17173936
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.98018455 eV
energy without entropy = -658.98018455 energy(sigma->0) = -658.98018455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 24184
total energy-change (2. order) :-0.5841480E+00 (-0.5839925E+00)
number of electron 385.9999839 magnetization
augmentation part 385.9999839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12232.96587408
-Hartree energ DENC = -7939.67498509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.05054106
PAW double counting = 51939.69063684 -51582.92180776
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1939.75588734
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.56433254 eV
energy without entropy = -659.56433254 energy(sigma->0) = -659.56433254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 23992
total energy-change (2. order) :-0.4083593E-02 (-0.4083502E-02)
number of electron 385.9999839 magnetization
augmentation part 385.9999839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12232.96587408
-Hartree energ DENC = -7939.67498509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.05054106
PAW double counting = 51939.69063684 -51582.92180776
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1939.75997093
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.56841613 eV
energy without entropy = -659.56841613 energy(sigma->0) = -659.56841613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 24368
total energy-change (2. order) :-0.4997091E-04 (-0.4997039E-04)
number of electron 385.9999839 magnetization
augmentation part 385.9999839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12232.96587408
-Hartree energ DENC = -7939.67498509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.05054106
PAW double counting = 51939.69063684 -51582.92180776
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1939.76002090
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.56846610 eV
energy without entropy = -659.56846610 energy(sigma->0) = -659.56846610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 19960
total energy-change (2. order) :-0.8837233E-06 (-0.8835407E-06)
number of electron 385.9999839 magnetization
augmentation part 385.9999839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12232.96587408
-Hartree energ DENC = -7939.67498509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.05054106
PAW double counting = 51939.69063684 -51582.92180776
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1939.76002179
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.56846698 eV
energy without entropy = -659.56846698 energy(sigma->0) = -659.56846698
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -85.9716 7 -86.2732 8 -86.3630 9 -86.4323 10 -87.0743
11 -86.4950 12 -86.1663 13 -86.7240 14 -85.9533 15 -85.8792
16 -86.4050 17 -86.5431 18 -86.9106 19 -85.7411 20 -86.3798
21 -86.1192 22 -86.7949 23 -86.8060 24 -86.6485 25 -85.7211
26 -72.4647 27 -72.4723 28 -72.4508 29 -72.3153 30 -72.2794
31 -72.8569 32 -72.5321 33 -72.6085 34 -72.7455 35 -72.2908
36 -72.4841 37 -72.6069 38 -72.9529 39 -72.6574 40 -72.6099
41 -72.8360 42 -72.6165 43 -72.6551 44 -72.8649 45 -72.8317
46 -72.6365 47 -72.7652 48 -72.5933 49 -72.2089 50 -72.6432
51 -72.4940 52 -72.8429 53 -72.9311 54 -72.7268 55 -72.8188
56 -72.9257 57 -64.6605 58 -64.7886 59 -64.6815 60 -64.7111
61 -64.9911 62 -64.4874 63 -64.6484 64 -64.8111 65 -50.1227
66 -50.0464 67 -50.5754 68 -50.1691 69 -49.8387 70 -49.5170
71 -50.0671 72 -30.1752 73 -35.5715 74 -35.6768 75 -35.8449
76 -35.7990 77 -35.3346 78 -33.9470 79 -35.3863 80 -35.2893
81 -34.3986 82 -34.2795 83 -33.6865 84 -34.3033 85 -34.1235
86 -34.1641 87 -34.4916 88 -34.0056 89 -34.0191 90 -34.3507
91 -35.3884 92 -34.1808 93 -34.1321 94 -32.4805 95 -32.6646
96 -32.5957 97 -32.8689 98 -32.3626 99 -32.4685 100 -32.8701
101 -34.0834
E-fermi : 2.8992 XC(G=0): -9.1662 alpha+bet :-10.1318
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0078 2.00000
3 -17.8377 2.00000
4 -17.6899 2.00000
5 -17.5606 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.682 26.067 -0.003 0.008 0.010 -0.006 0.015 0.018
26.067 36.375 -0.005 0.011 0.013 -0.009 0.021 0.025
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0.008 0.011 -0.001 4.214 0.001 -0.002 7.855 0.002
0.010 0.013 0.001 0.001 4.218 0.002 0.002 7.861
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0.015 0.021 -0.002 7.855 0.002 -0.005 14.652 0.004
0.018 0.025 0.002 0.002 7.861 0.003 0.004 14.663
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.136E+02 -.205E+02 0.297E+02 0.131E+02 0.213E+02 -.352E+02 0.442E+00 -.749E+00 0.555E+01 0.194E-02 -.686E-03 0.426E-02
0.310E+02 -.405E+02 0.116E+01 -.342E+02 0.465E+02 0.253E+00 0.320E+01 -.598E+01 -.141E+01 0.309E-02 -.401E-03 -.293E-02
0.288E+02 -.427E+02 -.429E+02 -.309E+02 0.473E+02 0.481E+02 0.211E+01 -.460E+01 -.518E+01 0.871E-02 -.238E-01 -.196E-01
-.113E+02 0.196E+02 0.402E+02 0.117E+02 -.213E+02 -.452E+02 -.447E+00 0.172E+01 0.500E+01 0.146E-02 0.525E-02 0.189E-02
0.180E+02 -.335E+02 -.258E+02 -.215E+02 0.363E+02 0.284E+02 0.350E+01 -.273E+01 -.253E+01 0.245E-02 0.153E-02 -.265E-02
0.203E+02 -.360E+02 0.330E+02 -.221E+02 0.398E+02 -.365E+02 0.176E+01 -.380E+01 0.345E+01 0.708E-02 -.108E-01 0.167E-01
0.275E+02 -.855E+01 0.255E+02 -.316E+02 0.112E+02 -.279E+02 0.412E+01 -.268E+01 0.240E+01 0.208E-02 0.482E-03 0.207E-03
-.150E+02 0.423E-02 -.389E+02 0.173E+02 -.544E+00 0.438E+02 -.226E+01 0.531E+00 -.489E+01 0.265E-02 0.471E-02 -.253E-02
-.965E+01 0.372E+02 0.642E+01 0.118E+02 -.423E+02 -.718E+01 -.217E+01 0.508E+01 0.753E+00 0.107E-01 -.404E-02 0.134E-02
-.364E+02 -.145E+02 -.350E+01 0.409E+02 0.173E+02 0.430E+01 -.447E+01 -.289E+01 -.812E+00 0.202E-02 0.266E-02 0.227E-02
-.261E+02 -.196E+02 -.111E+02 0.306E+02 0.211E+02 0.137E+02 -.441E+01 -.150E+01 -.264E+01 0.292E-02 0.254E-02 -.327E-02
0.429E+02 0.266E+01 -.288E+02 -.473E+02 -.450E+01 0.317E+02 0.440E+01 0.185E+01 -.297E+01 0.188E-01 0.374E-02 -.120E-02
0.162E+02 0.311E+02 -.172E+02 -.183E+02 -.355E+02 0.196E+02 0.216E+01 0.442E+01 -.244E+01 0.288E-02 0.303E-02 0.131E-02
0.176E+02 -.628E+02 -.753E+01 -.185E+02 0.700E+02 0.837E+01 0.908E+00 -.716E+01 -.832E+00 -.622E-02 -.900E-02 -.931E-02
-.252E+01 -.454E+02 0.144E+01 0.827E+00 0.505E+02 -.165E+01 0.169E+01 -.507E+01 0.211E+00 0.612E-03 0.229E-02 -.228E-02
0.318E+02 0.150E+02 0.289E+02 -.364E+02 -.151E+02 -.316E+02 0.461E+01 0.157E+00 0.270E+01 0.585E-02 -.317E-02 0.497E-02
0.257E+02 -.446E+01 0.346E+01 -.270E+02 0.731E+01 -.384E+01 0.137E+01 -.288E+01 0.385E+00 -.424E-02 0.129E-01 0.246E-02
0.584E+01 0.270E+01 0.116E+02 -.579E+01 -.276E+01 -.145E+02 -.630E-01 0.583E-01 0.291E+01 0.547E-02 -.140E-04 -.101E-01
0.800E+00 0.883E+01 -.750E+01 0.693E+00 -.117E+02 0.809E+01 -.148E+01 0.283E+01 -.588E+00 -.687E-02 -.807E-02 0.134E-02
0.203E+02 0.162E+02 -.307E+00 -.220E+02 -.189E+02 0.106E+00 0.175E+01 0.270E+01 0.203E+00 0.134E-02 0.335E-02 0.627E-03
-.289E+01 -.197E+02 -.210E+02 0.398E+01 0.222E+02 0.225E+02 -.109E+01 -.243E+01 -.150E+01 0.766E-02 0.104E-02 -.377E-02
0.107E+02 0.366E+01 -.237E+02 -.120E+02 -.250E+01 0.264E+02 0.122E+01 -.115E+01 -.277E+01 0.483E-03 -.162E-02 -.375E-02
0.194E+02 -.178E+02 -.174E+02 -.212E+02 0.202E+02 0.182E+02 0.178E+01 -.249E+01 -.838E+00 0.595E-02 0.810E-02 -.469E-02
-.213E+02 -.427E+02 -.935E+01 0.218E+02 0.478E+02 0.110E+02 -.452E+00 -.506E+01 -.163E+01 0.211E-02 -.224E-02 0.833E-03
-----------------------------------------------------------------------------------------------
0.714E+02 -.111E+03 -.479E+02 0.817E-13 -.185E-12 -.297E-12 -.715E+02 0.111E+03 0.477E+02 0.214E-01 -.589E-01 0.132E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82437 6.80957 9.04034 -0.025971 -0.027016 -0.012004
7.95616 5.92411 7.10956 -0.003861 -0.001504 -0.002423
3.80503 4.42244 0.60604 0.025291 0.014647 -0.028820
2.35837 7.63751 2.37956 -0.012387 -0.003408 -0.016373
7.02132 8.22992 0.31138 -0.013747 -0.003864 -0.015557
5.64697 5.71008 7.18279 0.006447 0.019454 0.022863
2.48118 1.24482 4.82438 0.004023 -0.009051 -0.016339
5.59037 4.30868 3.07052 0.012434 -0.011336 -0.004683
5.41574 0.96220 9.47763 0.002486 -0.004833 -0.006225
0.48537 4.98724 5.30436 -0.014532 0.005200 -0.005174
4.51333 0.22250 6.87622 0.018949 0.004340 0.002120
2.23809 2.34229 9.83530 0.008502 -0.015473 -0.005715
9.91904 1.56794 8.81729 0.004857 -0.003025 -0.003005
8.63638 8.83499 4.05796 0.001371 0.009934 0.004622
5.88195 1.55599 2.09508 -0.001805 0.001443 -0.019068
9.95063 6.93296 0.46310 -0.000929 0.003877 0.010824
8.85374 3.82333 7.26192 -0.001009 0.006418 -0.003728
6.08040 2.73179 7.16225 0.003176 -0.006430 0.009908
1.81093 0.64222 1.99361 -0.002655 0.004615 -0.024142
5.62093 8.09705 5.39435 0.000913 -0.009889 -0.006189
0.24225 9.89468 6.29598 0.006416 0.003845 0.003904
5.02831 8.81515 2.55175 -0.011488 0.007631 -0.002277
0.25574 7.23999 7.59419 -0.002671 0.000124 -0.002132
8.50733 5.80051 3.01176 0.011826 0.001022 -0.001274
8.99267 1.49531 1.72125 0.007496 -0.003999 -0.006804
6.38445 6.96011 9.63167 -0.004250 0.004397 0.009926
5.21479 4.43375 1.44725 0.007661 0.000216 0.001675
2.79347 0.72614 3.29427 0.000354 0.001049 0.023113
2.44452 0.96460 0.53808 0.008042 0.006737 -0.004519
3.62081 3.22125 9.59045 0.000848 -0.012216 0.004109
5.22782 4.11433 6.98701 0.003068 -0.014672 0.005925
6.21941 8.04427 1.74692 -0.000375 0.005805 -0.004199
5.37985 6.53304 5.77960 0.002219 0.014056 -0.011285
4.19305 0.51330 8.46160 -0.005252 -0.007131 -0.008871
4.88436 1.35392 0.79596 0.003339 -0.008464 0.005422
8.59054 7.40462 3.28705 0.011164 -0.004796 -0.000280
6.14170 2.25856 8.71901 0.001921 -0.005297 -0.000880
5.46558 1.46278 6.33192 0.001578 -0.001458 -0.000219
0.53505 6.66649 9.12236 -0.002090 -0.000733 -0.003029
1.37395 1.80854 8.53451 -0.008236 0.003191 0.008713
1.96352 4.76989 4.70374 -0.000535 -0.002200 -0.006798
8.75279 7.32250 7.55719 0.004054 -0.001363 0.001895
1.13252 7.32467 1.33181 -0.011787 -0.003175 -0.003168
7.58583 2.99674 6.57848 -0.004889 -0.000935 0.004111
9.23495 3.06837 8.66702 0.005558 0.008338 -0.004722
7.00042 5.15664 3.29833 0.008182 0.004332 0.000607
4.72737 8.15963 4.02006 0.000551 -0.002015 0.001059
5.14188 8.87798 6.77829 -0.007421 -0.003595 0.010266
9.89807 8.81454 5.14803 -0.008014 -0.003906 0.008276
3.57136 8.64700 1.78381 0.002734 -0.000227 0.005323
5.68938 0.10889 2.84364 -0.004672 -0.013252 -0.003014
0.65616 6.18719 6.40156 0.007254 0.011391 0.004232
10.10013 3.68347 6.16917 0.003186 -0.002510 0.006110
9.66444 5.16278 4.01007 -0.004519 0.003938 -0.015354
3.14962 2.72776 4.92933 0.009810 -0.009723 0.003350
9.68564 1.04097 0.22609 -0.000969 0.000175 -0.003640
3.71308 5.95472 10.01923 -0.012674 0.027269 0.002383
8.75944 8.18038 0.37520 -0.001481 0.006933 -0.002377
3.26051 0.11021 5.80242 -0.007033 -0.003576 -0.007310
4.26262 4.78617 4.04810 0.007968 0.001935 -0.004822
1.09681 8.72439 7.31145 -0.003058 -0.004119 -0.006092
5.69231 2.63624 3.38640 -0.008161 -0.001064 0.017027
0.87477 1.09213 5.40130 -0.002160 0.004773 -0.001598
2.40517 4.08543 1.54617 -0.030023 0.006918 -0.002966
6.70932 9.80620 9.53746 0.014633 0.000506 -0.000762
8.89261 0.30335 3.15509 -0.010036 0.001552 0.011002
1.33860 3.65570 0.62323 0.006309 -0.006446 0.020850
9.19121 0.43937 7.52711 0.000023 0.003956 0.008013
7.20797 8.97163 5.20427 0.005311 0.003926 -0.001128
7.38229 2.20388 1.26744 -0.004331 -0.003916 -0.002262
8.94969 5.54397 1.21303 -0.004828 0.004192 -0.000732
3.13374 4.05499 4.55254 -0.013368 0.007171 0.013332
2.75173 6.27587 9.85654 0.023145 0.001543 0.015341
9.14560 9.12296 0.25805 -0.001635 0.001840 0.006377
2.81427 9.34960 5.80655 -0.000289 -0.005435 -0.000462
1.60192 9.09963 8.11807 0.010833 0.009677 0.003587
5.21113 2.31098 4.22556 0.006497 -0.006475 -0.014939
7.28635 2.30713 0.18696 0.000059 0.005420 -0.002720
0.39414 1.97617 5.61433 0.004009 -0.000867 0.002166
2.10211 4.74578 2.26008 -0.005322 0.000208 0.026519
6.80616 9.45510 8.49540 -0.001108 -0.005666 -0.000083
8.12495 0.90619 3.69250 -0.010858 0.005664 0.000811
0.99208 4.44339 10.09046 0.007232 -0.004421 -0.003322
8.36549 0.98456 7.05333 -0.003857 -0.010305 0.001624
7.65736 8.86536 6.20206 0.000569 -0.004706 0.010561
9.37572 4.55033 1.07820 -0.000391 -0.005035 -0.005501
7.62028 0.23321 9.71248 0.002245 -0.005529 -0.008233
9.81208 0.60613 3.69120 0.003333 0.004492 0.007527
0.47741 3.30204 1.18958 0.000351 0.005128 0.004425
8.76426 9.71916 8.02100 -0.003999 0.003400 0.004035
4.12680 5.79204 4.14831 -0.001649 0.000772 0.000154
6.84508 10.01256 5.16628 -0.004100 0.005343 -0.002073
7.99567 5.53545 0.65551 -0.004142 0.010188 -0.003674
4.18594 8.13357 8.87342 -0.006146 -0.005249 -0.000553
8.03825 5.89660 5.61705 -0.006682 -0.003972 0.007632
3.01441 6.35265 2.63922 0.001977 -0.010220 0.006365
1.10397 9.51486 1.93015 -0.009020 -0.008110 0.002615
9.57822 2.69050 2.38897 0.006351 0.010073 -0.004486
1.80625 8.18344 3.63877 0.001133 0.008203 -0.001627
0.85266 1.70527 2.30189 0.003931 0.003389 0.002844
7.46418 3.23655 1.62779 0.008797 0.001961 -0.003909
-----------------------------------------------------------------------------------
total drift: -0.048749 0.043261 -0.055320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -659.5684669837 eV
energy without entropy= -659.5684669837 energy(sigma->0) = -659.56846698
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