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 2025.06.08 17:19:03
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = optical spectra Si23B3C7N8O32H29 SiCON + 3*B(O)3 from Job_576/583_density\=2.385
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 = 0.73 0.82 1.11 0.75 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 2 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (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 C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 Si23B3C7N8O32H29 SiCON +
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 0.589 0.539 0.813- 34 1.37 36 1.67
2 0.227 0.099 0.316- 52 1.61 40 1.62
3 0.214 0.127 0.048- 52 1.62 45 1.65
4 0.357 0.340 0.944- 45 1.64 37 1.69
5 0.548 0.385 0.637- 34 1.39 51 1.62
6 0.612 0.796 0.154- 55 1.61 39 1.66
7 0.578 0.614 0.587- 34 1.36 53 1.62
8 0.395 0.040 0.812- 44 1.66 42 1.67
9 0.472 0.127 0.061- 42 1.64 48 1.67
10 0.830 0.770 0.318- 47 1.64 57 1.64
11 0.603 0.211 0.835- 51 1.64 42 1.70
12 0.533 0.114 0.604- 51 1.62 44 1.64
13 0.094 0.663 0.923- 56 1.65 49 1.70
14 0.115 0.269 0.849- 45 1.64 46 1.67
15 0.224 0.484 0.465- 35 1.38 43 1.61
16 0.447 0.469 0.397- 35 1.38 41 1.67
17 0.881 0.626 0.811- 33 1.39 56 1.70
18 0.103 0.749 0.155- 38 1.62 49 1.63
19 0.752 0.228 0.590- 50 1.62 51 1.67
20 0.875 0.384 0.876- 33 1.40 46 1.73
21 0.721 0.513 0.359- 57 1.68 41 1.70
22 0.503 0.768 0.391- 55 1.63 53 1.63
23 0.481 0.844 0.650- 44 1.61 53 1.63
24 0.985 0.905 0.512- 54 1.66 47 1.67
25 0.349 0.850 0.195- 55 1.64 38 1.65
26 0.544 0.008 0.287- 55 1.62 48 1.63
27 0.076 0.582 0.648- 43 1.65 56 1.65
28 0.984 0.368 0.485- 50 1.62 43 1.67
29 0.989 0.598 0.392- 43 1.61 57 1.66
30 0.326 0.272 0.482- 35 1.39 40 1.64
31 0.946 0.182 0.031- 46 1.66 58 1.71
32 0.815 0.467 0.659- 33 1.39 50 1.64
33 0.854 0.492 0.789- 32 1.39 17 1.39 20 1.40
34 0.574 0.514 0.679- 7 1.36 1 1.37 5 1.39
35 0.335 0.405 0.444- 16 1.38 15 1.38 30 1.39
36 0.531 0.666 0.904- 94 1.46 1 1.67 59 1.72 39 2.34
37 0.403 0.455 0.058- 4 1.69 59 1.70 66 1.73 67 1.84
38 0.222 0.769 0.262- 95 1.46 98 1.47 18 1.62 25 1.65
39 0.690 0.803 0.008- 6 1.66 60 1.77 68 1.85 36 2.34
40 0.242 0.132 0.473- 2 1.62 30 1.64 61 1.69 65 1.73
41 0.582 0.428 0.309- 16 1.67 21 1.70 63 1.72 67 1.84
42 0.521 0.083 0.912- 9 1.64 8 1.67 11 1.70 68 1.84
43 0.070 0.510 0.501- 15 1.61 29 1.61 27 1.65 28 1.67
44 0.430 0.997 0.655- 23 1.61 12 1.64 61 1.66 8 1.66
45 0.210 0.277 0.982- 14 1.64 4 1.64 3 1.65 70 1.86
46 0.955 0.231 0.874- 31 1.66 14 1.67 20 1.73 71 1.91
47 0.848 0.900 0.416- 10 1.64 24 1.67 72 1.85 69 1.88
48 0.570 0.140 0.195- 26 1.63 9 1.67 64 1.69 63 1.71
49 0.989 0.696 0.052- 18 1.63 13 1.70 60 1.74 73 1.85
50 0.877 0.329 0.599- 102 1.44 19 1.62 28 1.62 32 1.64
51 0.607 0.239 0.673- 12 1.62 5 1.62 11 1.64 19 1.67
52 0.134 0.093 0.185- 96 1.46 99 1.49 2 1.61 3 1.62
53 0.573 0.768 0.539- 7 1.62 22 1.63 23 1.63 72 1.83
54 0.027 0.988 0.648- 24 1.66 65 1.75 62 1.78 71 1.91
55 0.501 0.855 0.254- 6 1.61 26 1.62 22 1.63 25 1.64
56 0.034 0.684 0.770- 27 1.65 13 1.65 17 1.70 62 1.74
57 0.848 0.608 0.305- 10 1.64 29 1.66 21 1.68 73 1.85
58 0.867 0.180 0.182- 97 1.48 64 1.70 31 1.71 69 1.91
59 0.395 0.611 0.993- 74 1.02 37 1.70 36 1.72
60 0.866 0.814 0.021- 75 1.02 49 1.74 39 1.77
61 0.324 0.995 0.528- 76 1.02 44 1.66 40 1.69
62 0.085 0.847 0.739- 77 1.03 56 1.74 54 1.78
63 0.573 0.257 0.321- 78 1.02 48 1.71 41 1.72
64 0.715 0.159 0.112- 79 1.02 48 1.69 58 1.70
65 0.107 0.128 0.581- 80 1.03 40 1.73 54 1.75
66 0.281 0.426 0.178- 81 1.02 70 1.47 37 1.73
67 0.572 0.458 0.128- 100 1.10 101 1.10 37 1.84 41 1.84
68 0.652 0.955 0.909- 88 1.09 82 1.10 42 1.84 39 1.85
69 0.854 0.070 0.337- 89 1.10 83 1.11 47 1.88 58 1.91
70 0.155 0.401 0.108- 90 1.09 84 1.10 66 1.47 45 1.86
71 0.916 0.070 0.781- 85 1.09 91 1.10 46 1.91 54 1.91
72 0.727 0.865 0.552- 92 1.10 86 1.10 53 1.83 47 1.85
73 0.885 0.565 0.129- 87 1.09 93 1.10 49 1.85 57 1.85
74 0.306 0.650 0.962- 59 1.02
75 0.893 0.912 0.036- 60 1.02
76 0.274 0.908 0.510- 61 1.02
77 0.127 0.877 0.828- 62 1.03
78 0.525 0.223 0.404- 63 1.02
79 0.707 0.198 0.018- 64 1.02
80 0.118 0.201 0.652- 65 1.03
81 0.272 0.504 0.243- 66 1.02
82 0.658 0.919 0.805- 68 1.10
83 0.758 0.114 0.372- 69 1.11
84 0.117 0.488 0.054- 70 1.10
85 0.816 0.076 0.738- 71 1.09
86 0.788 0.813 0.628- 72 1.10
87 0.921 0.462 0.124- 73 1.09
88 0.740 0.016 0.923- 68 1.09
89 0.929 0.116 0.403- 69 1.10
90 0.077 0.369 0.178- 70 1.09
91 0.910 0.992 0.858- 71 1.10
92 0.698 0.961 0.596- 72 1.10
93 0.791 0.565 0.072- 73 1.10
94 0.465 0.771 0.827- 36 1.46
95 0.274 0.643 0.312- 38 1.46
96 0.065 0.965 0.170- 52 1.46
97 0.880 0.315 0.243- 58 1.48
98 0.167 0.846 0.375- 38 1.47
99 0.041 0.199 0.231- 52 1.49
100 0.643 0.389 0.081- 67 1.10
101 0.608 0.560 0.108- 67 1.10
102 0.969 0.279 0.697- 50 1.44
LATTYP: Found a simple cubic cell.
ALAT = 10.0160000000
Lattice vectors:
A1 = ( 10.0160000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0160000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0160000000)
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 : 1004.8077
direct lattice vectors reciprocal lattice vectors
10.016000000 0.000000000 0.000000000 0.099840256 0.000000000 0.000000000
0.000000000 10.016000000 0.000000000 0.000000000 0.099840256 0.000000000
0.000000000 0.000000000 10.016000000 0.000000000 0.000000000 0.099840256
length of vectors
10.016000000 10.016000000 10.016000000 0.099840256 0.099840256 0.099840256
position of ions in fractional coordinates (direct lattice)
0.589406250 0.538560390 0.812658170
0.227264640 0.099365490 0.315837460
0.214117560 0.127014960 0.047882620
0.356703420 0.340332080 0.943541940
0.548090200 0.384767540 0.637483850
0.612458190 0.796023940 0.154074120
0.577696110 0.613518260 0.586691780
0.395432700 0.039503960 0.811601680
0.471590720 0.126744280 0.061478410
0.829978890 0.769974110 0.318184740
0.603083160 0.210736860 0.834658590
0.533062460 0.113809300 0.604283980
0.094319020 0.662835590 0.922749480
0.115123440 0.268978760 0.848949560
0.223898320 0.484497590 0.464539160
0.446931470 0.469323480 0.396641250
0.880660570 0.625823650 0.811319550
0.102935750 0.749498000 0.154990750
0.751599570 0.227557860 0.590147840
0.875302260 0.384418040 0.876248890
0.720742960 0.513068590 0.359354060
0.503437410 0.767878270 0.391491000
0.480840590 0.844032120 0.650007130
0.984898690 0.904937090 0.511591560
0.349024180 0.850284580 0.194579130
0.544188430 0.007696270 0.286559060
0.076242060 0.582134280 0.648485120
0.984357690 0.368162350 0.484886190
0.989470160 0.597701770 0.392239210
0.326473290 0.272053020 0.482446140
0.946197560 0.182197100 0.031347430
0.814663230 0.467331900 0.659234200
0.854391990 0.491649470 0.789470650
0.574359080 0.514319290 0.678714310
0.334791880 0.405080090 0.443857140
0.531280860 0.665773880 0.903590480
0.402514950 0.454730550 0.058077330
0.222116310 0.769245850 0.262445500
0.689765980 0.802612570 0.007588860
0.241682560 0.131929700 0.473385170
0.582380970 0.428164870 0.309480370
0.521023320 0.083166900 0.911557960
0.069663830 0.510262000 0.500896190
0.429710040 0.996864560 0.655181900
0.210358860 0.277234630 0.981594950
0.954740160 0.231497120 0.873779820
0.848457210 0.899838370 0.416345170
0.569677440 0.140399800 0.195419150
0.988700760 0.696280810 0.051913490
0.876819940 0.328799060 0.598980610
0.607441120 0.239069240 0.673405210
0.134345940 0.092787540 0.184576190
0.572878610 0.767857210 0.538884150
0.026939370 0.987833460 0.648323910
0.501033200 0.855122520 0.254447380
0.034139790 0.684461420 0.770471990
0.848489800 0.607691560 0.305028590
0.867184340 0.180299210 0.182309440
0.394965910 0.611498460 0.993094420
0.865602820 0.814255800 0.020642420
0.323995230 0.994899710 0.527840920
0.085397510 0.847247560 0.739165760
0.573395230 0.256770840 0.320700880
0.714502690 0.159358230 0.111739040
0.106760350 0.127740140 0.581413570
0.280808900 0.425991950 0.177587140
0.572213590 0.457823570 0.128154790
0.651691240 0.954664040 0.909163690
0.853500080 0.069726260 0.336671750
0.154614780 0.400577360 0.108068670
0.916201130 0.069500650 0.780652710
0.727364730 0.865160640 0.551506170
0.884925780 0.564919200 0.128866750
0.305644250 0.650431570 0.962181530
0.892777610 0.911574770 0.035659790
0.274175470 0.907814200 0.509955820
0.127111710 0.877402280 0.827937210
0.524530990 0.223228570 0.403899850
0.706862150 0.197650980 0.017931400
0.117551250 0.200741470 0.652440130
0.271635910 0.503578480 0.243112990
0.657812520 0.918612280 0.805280210
0.758400020 0.114452530 0.371650550
0.117094920 0.487954900 0.053504210
0.815963410 0.075903860 0.738090030
0.787819270 0.813198860 0.627587550
0.920620320 0.462466240 0.123909130
0.740174690 0.016303160 0.923133720
0.928570950 0.116439250 0.402591660
0.077002130 0.368823120 0.177860070
0.909800300 0.992104420 0.857616180
0.697865830 0.960732780 0.595903500
0.791359970 0.565407540 0.071736590
0.465483440 0.770546930 0.827009050
0.274473880 0.642581130 0.311782350
0.065132450 0.965029530 0.170005650
0.880162680 0.314831460 0.242746590
0.166643770 0.845559560 0.375240220
0.041196460 0.199254620 0.230976110
0.643346050 0.388961730 0.081487890
0.607916980 0.559582890 0.108324710
0.969066600 0.279154970 0.697312440
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
----------------------------------------------------------------------------------------
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)
0.033280085 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.033280085 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033280085 0.000000000 0.000000000 0.333333333
Length of vectors
0.033280085 0.033280085 0.033280085
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
0.033280 0.000000 0.000000 2.000000
0.000000 0.033280 0.000000 2.000000
0.000000 0.000000 0.033280 2.000000
0.033280 0.033280 0.000000 2.000000
0.000000 0.033280 0.033280 2.000000
0.033280 0.000000 0.033280 2.000000
-0.033280 0.033280 0.000000 2.000000
-0.033280 0.000000 0.033280 2.000000
0.000000 -0.033280 0.033280 2.000000
0.033280 0.033280 0.033280 2.000000
-0.033280 0.033280 0.033280 2.000000
-0.033280 -0.033280 0.033280 2.000000
0.033280 -0.033280 0.033280 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= 248
number of dos NEDOS = 301 number of ions NIONS = 102
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2384 max aug-charges IRDMAX= 4358
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 = 32 3 23 8 7 29
NGX,Y,Z is equivalent to a cutoff of 8.30, 8.30, 8.30 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.60, 16.60, 16.60 a.u.
SYSTEM = optical spectra Si23B3C7N8O32H29 SiCON +
POSCAR = optical spectra Si23B3C7N8O32H29 SiCON +
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. 16.33 16.33 16.33*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= -0.229E-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 = 16.00 10.81 28.09 14.00 12.01 1.00
Ionic Valenz
ZVAL = 6.00 3.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 0.82 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 390.0000 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. = 9.85 66.48
Fermi-wavevector in a.u.,A,eV,Ry = 1.194177 2.256667 19.402708 1.426059
Thomas-Fermi vector in A = 2.330173
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 : 1004.81
direct lattice vectors reciprocal lattice vectors
10.016000000 0.000000000 0.000000000 0.099840256 0.000000000 0.000000000
0.000000000 10.016000000 0.000000000 0.000000000 0.099840256 0.000000000
0.000000000 0.000000000 10.016000000 0.000000000 0.000000000 0.099840256
length of vectors
10.016000000 10.016000000 10.016000000 0.099840256 0.099840256 0.099840256
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.03328009 0.00000000 0.00000000 0.074
0.00000000 0.03328009 0.00000000 0.074
0.00000000 0.00000000 0.03328009 0.074
0.03328009 0.03328009 0.00000000 0.074
0.00000000 0.03328009 0.03328009 0.074
0.03328009 0.00000000 0.03328009 0.074
-0.03328009 0.03328009 0.00000000 0.074
-0.03328009 0.00000000 0.03328009 0.074
0.00000000 -0.03328009 0.03328009 0.074
0.03328009 0.03328009 0.03328009 0.074
-0.03328009 0.03328009 0.03328009 0.074
-0.03328009 -0.03328009 0.03328009 0.074
0.03328009 -0.03328009 0.03328009 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)
0.58940625 0.53856039 0.81265817
0.22726464 0.09936549 0.31583746
0.21411756 0.12701496 0.04788262
0.35670342 0.34033208 0.94354194
0.54809020 0.38476754 0.63748385
0.61245819 0.79602394 0.15407412
0.57769611 0.61351826 0.58669178
0.39543270 0.03950396 0.81160168
0.47159072 0.12674428 0.06147841
0.82997889 0.76997411 0.31818474
0.60308316 0.21073686 0.83465859
0.53306246 0.11380930 0.60428398
0.09431902 0.66283559 0.92274948
0.11512344 0.26897876 0.84894956
0.22389832 0.48449759 0.46453916
0.44693147 0.46932348 0.39664125
0.88066057 0.62582365 0.81131955
0.10293575 0.74949800 0.15499075
0.75159957 0.22755786 0.59014784
0.87530226 0.38441804 0.87624889
0.72074296 0.51306859 0.35935406
0.50343741 0.76787827 0.39149100
0.48084059 0.84403212 0.65000713
0.98489869 0.90493709 0.51159156
0.34902418 0.85028458 0.19457913
0.54418843 0.00769627 0.28655906
0.07624206 0.58213428 0.64848512
0.98435769 0.36816235 0.48488619
0.98947016 0.59770177 0.39223921
0.32647329 0.27205302 0.48244614
0.94619756 0.18219710 0.03134743
0.81466323 0.46733190 0.65923420
0.85439199 0.49164947 0.78947065
0.57435908 0.51431929 0.67871431
0.33479188 0.40508009 0.44385714
0.53128086 0.66577388 0.90359048
0.40251495 0.45473055 0.05807733
0.22211631 0.76924585 0.26244550
0.68976598 0.80261257 0.00758886
0.24168256 0.13192970 0.47338517
0.58238097 0.42816487 0.30948037
0.52102332 0.08316690 0.91155796
0.06966383 0.51026200 0.50089619
0.42971004 0.99686456 0.65518190
0.21035886 0.27723463 0.98159495
0.95474016 0.23149712 0.87377982
0.84845721 0.89983837 0.41634517
0.56967744 0.14039980 0.19541915
0.98870076 0.69628081 0.05191349
0.87681994 0.32879906 0.59898061
0.60744112 0.23906924 0.67340521
0.13434594 0.09278754 0.18457619
0.57287861 0.76785721 0.53888415
0.02693937 0.98783346 0.64832391
0.50103320 0.85512252 0.25444738
0.03413979 0.68446142 0.77047199
0.84848980 0.60769156 0.30502859
0.86718434 0.18029921 0.18230944
0.39496591 0.61149846 0.99309442
0.86560282 0.81425580 0.02064242
0.32399523 0.99489971 0.52784092
0.08539751 0.84724756 0.73916576
0.57339523 0.25677084 0.32070088
0.71450269 0.15935823 0.11173904
0.10676035 0.12774014 0.58141357
0.28080890 0.42599195 0.17758714
0.57221359 0.45782357 0.12815479
0.65169124 0.95466404 0.90916369
0.85350008 0.06972626 0.33667175
0.15461478 0.40057736 0.10806867
0.91620113 0.06950065 0.78065271
0.72736473 0.86516064 0.55150617
0.88492578 0.56491920 0.12886675
0.30564425 0.65043157 0.96218153
0.89277761 0.91157477 0.03565979
0.27417547 0.90781420 0.50995582
0.12711171 0.87740228 0.82793721
0.52453099 0.22322857 0.40389985
0.70686215 0.19765098 0.01793140
0.11755125 0.20074147 0.65244013
0.27163591 0.50357848 0.24311299
0.65781252 0.91861228 0.80528021
0.75840002 0.11445253 0.37165055
0.11709492 0.48795490 0.05350421
0.81596341 0.07590386 0.73809003
0.78781927 0.81319886 0.62758755
0.92062032 0.46246624 0.12390913
0.74017469 0.01630316 0.92313372
0.92857095 0.11643925 0.40259166
0.07700213 0.36882312 0.17786007
0.90980030 0.99210442 0.85761618
0.69786583 0.96073278 0.59590350
0.79135997 0.56540754 0.07173659
0.46548344 0.77054693 0.82700905
0.27447388 0.64258113 0.31178235
0.06513245 0.96502953 0.17000565
0.88016268 0.31483146 0.24274659
0.16664377 0.84555956 0.37524022
0.04119646 0.19925462 0.23097611
0.64334605 0.38896173 0.08148789
0.60791698 0.55958289 0.10832471
0.96906660 0.27915497 0.69731244
position of ions in cartesian coordinates (Angst):
5.90349300 5.39422087 8.13958423
2.27628263 0.99524475 3.16342800
2.14460148 1.27218184 0.47959232
3.57274145 3.40876611 9.45051607
5.48967144 3.85383168 6.38503824
6.13438123 7.97297578 1.54320639
5.78620424 6.14499889 5.87630487
3.96065392 0.39567166 8.12900243
4.72345265 1.26947071 0.61576775
8.31306856 7.71206069 3.18693836
6.04048093 2.11074039 8.35994044
5.33915360 1.13991395 6.05250834
0.94469930 6.63896127 9.24225879
1.15307638 2.69409126 8.50307879
2.24256557 4.85272786 4.65282423
4.47646560 4.70074398 3.97275876
8.82069627 6.26824968 8.12617661
1.03100447 7.50697197 1.55238735
7.52802129 2.27921953 5.91092077
8.76702744 3.85033109 8.77650888
7.21896149 5.13889500 3.59929026
5.04242910 7.69106875 3.92117386
4.81609935 8.45382571 6.51047141
9.86474528 9.06384989 5.12410106
3.49582619 8.51645035 1.94890457
5.45059131 0.07708584 2.87017554
0.76364047 5.83065695 6.49522696
9.85932662 3.68751410 4.85662008
9.91053312 5.98658093 3.92866793
3.26995647 2.72488305 4.83218054
9.47711476 1.82488615 0.31397586
8.15966691 4.68079631 6.60288975
8.55759017 4.92436109 7.90733803
5.75278055 5.15142201 6.79800253
3.35327547 4.05728218 4.44567311
5.32130909 6.66839118 9.05036225
4.03158974 4.55458119 0.58170254
2.22471696 7.70476643 2.62865413
6.90869606 8.03896750 0.07601002
2.42069252 1.32140788 4.74142586
5.83312780 4.28849934 3.09975539
5.21856957 0.83299967 9.13016453
0.69775292 5.11078419 5.01697624
4.30397576 9.98459543 6.56230191
2.10695434 2.77678205 9.83165502
9.56267744 2.31867515 8.75177868
8.49814742 9.01278111 4.17011322
5.70588924 1.40624440 1.95731821
9.90282681 6.97394859 0.51996552
8.78222852 3.29325138 5.99938979
6.08413026 2.39451751 6.74482658
1.34560894 0.92936000 1.84871512
5.73795216 7.69085782 5.39746365
0.26982473 9.89413994 6.49361228
5.01834853 8.56490716 2.54854496
0.34194414 6.85556558 7.71704745
8.49847384 6.08663866 3.05516636
8.68571835 1.80587689 1.82601135
3.95597855 6.12476858 9.94683371
8.66987785 8.15558609 0.20675448
3.24513622 9.96491550 5.28685465
0.85534146 8.48603156 7.40348425
5.74312662 2.57181673 3.21214001
7.15645894 1.59613203 1.11917822
1.06931167 1.27944524 5.82343832
2.81258194 4.26673537 1.77871279
5.73129132 4.58556088 1.28359838
6.52733946 9.56191502 9.10618352
8.54865680 0.69837822 3.37210425
1.54862164 4.01218284 1.08241580
9.17667052 0.69611851 7.81901754
7.28528514 8.66544897 5.52388580
8.86341661 5.65823071 1.29072937
3.06133281 6.51472261 9.63721020
8.94206054 9.13033290 0.35716846
2.74614151 9.09266703 5.10771749
1.27315089 8.78806124 8.29261910
5.25370240 2.23585736 4.04546090
7.07993129 1.97967222 0.17960090
1.17739332 2.01062656 6.53484034
2.72070527 5.04384206 2.43501971
6.58865020 9.20082060 8.06568658
7.59613460 1.14635654 3.72245191
1.17282272 4.88735628 0.53589817
8.17268951 0.76025306 7.39270974
7.89079781 8.14499978 6.28591690
9.22093313 4.63206186 1.24107385
7.41358970 0.16329245 9.24610734
9.30056664 1.16625553 4.03235807
0.77125333 3.69413237 1.78144646
9.11255980 9.93691787 8.58988366
6.98982415 9.62269952 5.96856946
7.92626146 5.66312192 0.71851369
4.66228214 7.71779805 8.28332264
2.74913038 6.43609260 3.12281202
0.65236662 9.66573577 1.70277659
8.81570940 3.15335190 2.43134985
1.66910400 8.46912455 3.75840604
0.41262374 1.99573427 2.31345672
6.44375404 3.89584069 0.81618271
6.08889647 5.60478223 1.08498030
9.70617107 2.79601618 6.98428140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18277
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 18321
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 18321
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 18321
k-point 5 : 0.3333 0.3333 0.0000 plane waves: 18211
k-point 6 : 0.0000 0.3333 0.3333 plane waves: 18211
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 18211
k-point 8 : -0.3333 0.3333 0.0000 plane waves: 18211
k-point 9 : -0.3333 0.0000 0.3333 plane waves: 18211
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 18211
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 18229
k-point 12 : -0.3333 0.3333 0.3333 plane waves: 18229
k-point 13 : -0.3333-0.3333 0.3333 plane waves: 18229
k-point 14 : 0.3333-0.3333 0.3333 plane waves: 18229
maximum and minimum number of plane-waves per node : 18321 18211
maximum number of plane-waves: 18321
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 638778. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11897. kBytes
fftplans : 17620. kBytes
grid : 49760. kBytes
one-center: 313. kBytes
wavefun : 529188. 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 390.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2275
Maximum index for augmentation-charges 2034 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
BZINTS: Fermi energy: 14.353697; 390.000000 electrons
Band energy:-0.228065E+03; BLOECHL correction: -0.002583
eigenvalue-minimisations : 7016
total energy-change (2. order) : 0.1952001E+04 (-0.1708960E+05)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 539.60236902
Ewald energy TEWEN = -12779.86472543
-Hartree energ DENC = -6879.67510696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1040.10983330
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -228.06487506
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1952.00057290 eV
energy without entropy = 1952.00057290 energy(sigma->0) = 1952.00057290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
BZINTS: Fermi energy: 1.750182; 390.000000 electrons
Band energy:-0.273720E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8424
total energy-change (2. order) :-0.2509138E+04 (-0.2438852E+04)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 539.60236902
Ewald energy TEWEN = -12779.86472543
-Hartree energ DENC = -6879.67510696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1040.10983330
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2737.20256861
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -557.13712065 eV
energy without entropy = -557.13712065 energy(sigma->0) = -557.13712065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
BZINTS: Fermi energy: 1.011504; 390.000000 electrons
Band energy:-0.292441E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8176
total energy-change (2. order) :-0.1872114E+03 (-0.1859480E+03)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 539.60236902
Ewald energy TEWEN = -12779.86472543
-Hartree energ DENC = -6879.67510696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1040.10983330
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2924.41396098
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -744.34851302 eV
energy without entropy = -744.34851302 energy(sigma->0) = -744.34851302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
BZINTS: Fermi energy: 0.991320; 390.000000 electrons
Band energy:-0.292816E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8456
total energy-change (2. order) :-0.3747833E+01 (-0.3731816E+01)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 539.60236902
Ewald energy TEWEN = -12779.86472543
-Hartree energ DENC = -6879.67510696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1040.10983330
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2928.16179362
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -748.09634566 eV
energy without entropy = -748.09634566 energy(sigma->0) = -748.09634566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
BZINTS: Fermi energy: 0.991056; 390.000000 electrons
Band energy:-0.292826E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8256
total energy-change (2. order) :-0.1030414E+00 (-0.1028800E+00)
number of electron 389.9999818 magnetization
augmentation part 25.9230480 magnetization
Broyden mixing:
rms(total) = 0.64840E+01 rms(broyden)= 0.64809E+01
rms(prec ) = 0.79735E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 539.60236902
Ewald energy TEWEN = -12779.86472543
-Hartree energ DENC = -6879.67510696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1040.10983330
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2928.26483504
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -748.19938708 eV
energy without entropy = -748.19938708 energy(sigma->0) = -748.19938708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
BZINTS: Fermi energy: 2.003078; 390.000000 electrons
Band energy:-0.213840E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 7832
total energy-change (2. order) : 0.7912234E+02 (-0.2995095E+02)
number of electron 389.9999846 magnetization
augmentation part 20.4806706 magnetization
Broyden mixing:
rms(total) = 0.30897E+01 rms(broyden)= 0.30884E+01
rms(prec ) = 0.33206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 539.60236902
Ewald energy TEWEN = -12779.86472543
-Hartree energ DENC = -7629.27213882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1091.68604398
PAW double counting = 27682.88586913 -27359.72172067
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2138.40300712
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -669.07704326 eV
energy without entropy = -669.07704326 energy(sigma->0) = -669.07704326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
BZINTS: Fermi energy: 2.498758; 390.000000 electrons
Band energy:-0.202968E+04; BLOECHL correction: 0.000000
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.2087305E+01 (-0.1412948E+01)
number of electron 389.9999846 magnetization
augmentation part 20.0434341 magnetization
Broyden mixing:
rms(total) = 0.13552E+01 rms(broyden)= 0.13550E+01
rms(prec ) = 0.15010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1879 1.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 539.60236902
Ewald energy TEWEN = -12779.86472543
-Hartree energ DENC = -7744.39017435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1100.89984186
PAW double counting = 40427.48669544 -40105.05216292
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2029.68184840
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.98973810 eV
energy without entropy = -666.98973810 energy(sigma->0) = -666.98973810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------