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 2025.06.22 22:34:55
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 SiCON + 4*B new from job 656 density\=2.106 from job 677
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 0.82 1.11 0.75 0.77 0.32
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 SiCON + 4*B new from job
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 0.592 0.649 0.736- 36 1.38 38 1.65
2 0.268 0.098 0.334- 53 1.63 41 1.65
3 0.246 0.151 0.079- 53 1.62 46 1.64
4 0.359 0.313 0.912- 46 1.67 39 1.71
5 0.557 0.432 0.650- 36 1.42 52 1.69
6 0.574 0.796 0.137- 56 1.66 40 1.68
7 0.550 0.636 0.525- 36 1.38 54 1.69
8 0.435 0.056 0.810- 45 1.65 43 1.65
9 0.498 0.154 0.048- 43 1.64 49 1.66
10 0.832 0.728 0.330- 48 1.64 58 1.64
11 0.613 0.236 0.838- 52 1.66 43 1.69
12 0.551 0.161 0.612- 52 1.67 45 1.70
13 0.050 0.675 0.912- 57 1.67 50 1.72
14 0.141 0.154 0.852- 46 1.65 47 1.67
15 0.200 0.479 0.462- 37 1.40 44 1.65
16 0.420 0.446 0.388- 37 1.39 42 1.71
17 0.868 0.665 0.752- 34 1.39 57 1.69
18 0.105 0.793 0.123- 35 1.42 50 1.70
19 0.766 0.302 0.647- 52 1.64 51 1.66
20 0.926 0.283 0.844- 47 1.65 51 1.65
21 0.701 0.495 0.330- 58 1.71 42 1.75
22 0.474 0.815 0.377- 56 1.64 54 1.65
23 0.504 0.882 0.634- 45 1.66 54 1.68
24 0.977 0.871 0.494- 55 1.66 48 1.67
25 0.323 0.878 0.177- 35 1.42 56 1.67
26 0.540 0.013 0.247- 49 1.63 56 1.64
27 0.086 0.603 0.648- 44 1.65 57 1.65
28 0.007 0.371 0.613- 44 1.67 51 1.67
29 0.948 0.529 0.428- 44 1.65 58 1.68
30 0.300 0.281 0.501- 37 1.39 41 1.64
31 0.944 0.079 0.004- 47 1.67 59 1.71
32 0.735 0.526 0.884- 34 1.39 38 1.71
33 0.280 0.663 0.203- 99 1.01 35 1.35
34 0.829 0.545 0.792- 32 1.39 17 1.39 51 2.05
35 0.233 0.778 0.165- 33 1.35 18 1.42 25 1.42
36 0.567 0.567 0.636- 1 1.38 7 1.38 5 1.42
37 0.310 0.403 0.449- 30 1.39 16 1.39 15 1.40
38 0.604 0.624 0.891- 1 1.65 32 1.71 60 1.76 40 2.41
39 0.399 0.437 0.010- 4 1.71 60 1.72 67 1.79 68 1.89
40 0.674 0.807 0.012- 6 1.68 61 1.80 69 1.92 38 2.41
41 0.243 0.135 0.485- 30 1.64 2 1.65 62 1.67 66 1.73
42 0.556 0.418 0.302- 16 1.71 64 1.73 21 1.75 68 1.85
43 0.549 0.104 0.908- 9 1.64 8 1.65 11 1.69 69 1.89
44 0.061 0.498 0.533- 29 1.65 27 1.65 15 1.65 28 1.67
45 0.462 0.033 0.657- 8 1.65 62 1.66 23 1.66 12 1.70
46 0.223 0.242 0.954- 3 1.64 14 1.65 4 1.67 71 1.86
47 0.983 0.137 0.860- 20 1.65 31 1.67 14 1.67 72 1.88
48 0.850 0.868 0.398- 10 1.64 24 1.67 73 1.83 70 1.90
49 0.583 0.148 0.182- 26 1.63 9 1.66 65 1.72 64 1.72
50 0.983 0.710 0.058- 18 1.70 13 1.72 61 1.77 74 1.93
51 0.888 0.373 0.720- 20 1.65 19 1.66 28 1.67 34 2.05
52 0.616 0.286 0.688- 19 1.64 11 1.66 12 1.67 5 1.69
53 0.175 0.139 0.217- 94 1.48 96 1.50 3 1.62 2 1.63
54 0.558 0.797 0.509- 22 1.65 23 1.68 7 1.69 73 1.85
55 0.023 0.966 0.613- 24 1.66 66 1.77 63 1.78 72 1.87
56 0.473 0.873 0.232- 26 1.64 22 1.64 6 1.66 25 1.67
57 0.026 0.701 0.756- 27 1.65 13 1.67 17 1.69 63 1.74
58 0.844 0.573 0.314- 10 1.64 29 1.68 21 1.71 74 1.92
59 0.882 0.119 0.149- 95 1.48 65 1.71 31 1.71 70 1.90
60 0.452 0.557 0.912- 100 1.02 39 1.72 38 1.76
61 0.844 0.803 0.037- 75 1.03 50 1.77 40 1.80
62 0.331 0.030 0.566- 76 1.02 45 1.66 41 1.67
63 0.089 0.850 0.718- 77 1.03 57 1.74 55 1.78
64 0.565 0.254 0.306- 78 1.02 49 1.72 42 1.73
65 0.731 0.168 0.114- 79 1.02 59 1.71 49 1.72
66 0.091 0.102 0.540- 80 1.03 41 1.73 55 1.77
67 0.247 0.449 0.087- 81 1.03 71 1.49 39 1.79
68 0.530 0.461 0.132- 97 1.11 98 1.11 42 1.85 39 1.89
69 0.659 0.962 0.914- 88 1.09 82 1.11 43 1.89 40 1.92
70 0.860 0.022 0.302- 83 1.11 89 1.11 59 1.90 48 1.90
71 0.142 0.390 0.010- 90 1.09 84 1.10 67 1.49 46 1.86
72 0.910 0.039 0.729- 91 1.10 85 1.10 55 1.87 47 1.88
73 0.717 0.874 0.511- 92 1.10 86 1.11 48 1.83 54 1.85
74 0.930 0.561 0.154- 87 1.10 93 1.10 58 1.92 50 1.93
75 0.875 0.893 0.013- 61 1.03
76 0.303 0.938 0.551- 62 1.02
77 0.131 0.890 0.796- 63 1.03
78 0.520 0.214 0.383- 64 1.02
79 0.727 0.222 0.032- 65 1.02
80 0.041 0.183 0.565- 66 1.03
81 0.250 0.407 0.175- 67 1.03
82 0.655 0.923 0.816- 69 1.11
83 0.768 0.066 0.332- 70 1.11
84 0.115 0.454 0.932- 71 1.10
85 0.838 0.103 0.684- 72 1.10
86 0.757 0.836 0.601- 73 1.11
87 0.017 0.507 0.178- 74 1.10
88 0.755 0.003 0.923- 69 1.09
89 0.931 0.071 0.363- 70 1.11
90 0.057 0.373 0.068- 71 1.09
91 0.858 0.959 0.771- 72 1.10
92 0.695 0.975 0.532- 73 1.10
93 0.877 0.500 0.086- 74 1.10
94 0.076 0.040 0.205- 53 1.48
95 0.957 0.233 0.186- 59 1.48
96 0.130 0.269 0.255- 53 1.50
97 0.620 0.430 0.085- 68 1.11
98 0.533 0.566 0.131- 68 1.11
99 0.243 0.585 0.159- 33 1.01
100 0.404 0.565 0.827- 60 1.02
LATTYP: Found a simple cubic cell.
ALAT = 10.4720000000
Lattice vectors:
A1 = ( 10.4720000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.4720000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.4720000000)
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 : 1148.3887
direct lattice vectors reciprocal lattice vectors
10.472000000 0.000000000 0.000000000 0.095492743 0.000000000 0.000000000
0.000000000 10.472000000 0.000000000 0.000000000 0.095492743 0.000000000
0.000000000 0.000000000 10.472000000 0.000000000 0.000000000 0.095492743
length of vectors
10.472000000 10.472000000 10.472000000 0.095492743 0.095492743 0.095492743
position of ions in fractional coordinates (direct lattice)
0.591727800 0.648678120 0.736022040
0.267949210 0.097760630 0.334320110
0.246400960 0.151003080 0.079323140
0.358857070 0.313295760 0.911823260
0.557372770 0.431735270 0.649758810
0.573802470 0.796138400 0.136586210
0.550291550 0.636290020 0.525263760
0.435446530 0.055804720 0.810290550
0.498059470 0.153837420 0.047607090
0.832087820 0.728361510 0.329702050
0.612924560 0.235530590 0.838146840
0.551194900 0.160931830 0.612161240
0.049568600 0.674828340 0.912320630
0.140983790 0.153899150 0.851595470
0.200154790 0.478630910 0.461515360
0.420129150 0.446267600 0.388201510
0.868327260 0.665385590 0.752413570
0.105406080 0.793422650 0.122811870
0.766209050 0.301727280 0.646651860
0.926448230 0.283128420 0.843737490
0.701266420 0.495175110 0.330499330
0.474096010 0.815016550 0.377485500
0.504404650 0.881533000 0.634198820
0.976878480 0.871055720 0.494449430
0.323007980 0.878130560 0.176578250
0.540392670 0.012958330 0.247152000
0.085614320 0.603470870 0.647673670
0.006538050 0.371496800 0.613201290
0.948473630 0.529357200 0.427755920
0.300173110 0.280863260 0.500974000
0.944237840 0.078967090 0.003614110
0.735061830 0.526450090 0.883795240
0.280112630 0.663249970 0.202564530
0.828887150 0.545250370 0.792291570
0.232879380 0.777702650 0.165478790
0.567111060 0.566721610 0.636429520
0.309946440 0.402725600 0.448954400
0.604476890 0.623829820 0.890865220
0.399269640 0.436542120 0.010427990
0.673684100 0.807052740 0.011521160
0.243283340 0.135493480 0.485159520
0.555909370 0.418314640 0.301530150
0.549166240 0.104389740 0.908206900
0.060802100 0.497898840 0.533222240
0.461574380 0.032839300 0.656749700
0.222839240 0.241749150 0.954021980
0.982618550 0.136633770 0.860449210
0.849960780 0.867870580 0.397653530
0.582631830 0.147801510 0.181542360
0.982733280 0.709624520 0.058373300
0.887833830 0.373194030 0.719985640
0.615756060 0.286089200 0.687910260
0.175385180 0.138697030 0.216676060
0.558447300 0.796887870 0.508933870
0.023242140 0.965785510 0.612637090
0.472924890 0.872735990 0.232043300
0.025918280 0.701098940 0.756473410
0.843560890 0.573136680 0.314377100
0.882003140 0.118546350 0.149369550
0.451904980 0.556742850 0.911972310
0.843603850 0.802833440 0.036865160
0.331307390 0.029663050 0.566418470
0.089321270 0.849540600 0.717616430
0.564951760 0.253639220 0.305996940
0.730950960 0.168043360 0.113770020
0.090961010 0.102295830 0.539620790
0.246573260 0.448647580 0.086737240
0.530203790 0.460562090 0.131594970
0.659317350 0.961730610 0.914193010
0.859570910 0.021790430 0.301513400
0.142321240 0.389526210 0.010250630
0.909526650 0.039323760 0.728588570
0.716865470 0.874350400 0.511428940
0.930119080 0.560743200 0.153603470
0.874887210 0.893027110 0.013061260
0.303165770 0.937616110 0.550707700
0.131445650 0.890143460 0.796174200
0.519832210 0.213557830 0.382835200
0.727243800 0.221910340 0.032153950
0.040585370 0.182672940 0.564566580
0.249900260 0.406500990 0.175366270
0.654735080 0.923067420 0.815820190
0.767908170 0.065643970 0.331613960
0.115267620 0.454113000 0.932339050
0.838422680 0.102510390 0.684192610
0.756870370 0.836231880 0.601389580
0.017128760 0.507310560 0.177932950
0.754878060 0.003105520 0.923394840
0.930563850 0.071329590 0.362684390
0.057254550 0.372866260 0.068265630
0.857578010 0.959193040 0.771453660
0.694591090 0.975060660 0.532068360
0.877296550 0.500048100 0.085659430
0.075607540 0.039729320 0.205460870
0.956828190 0.232920700 0.185969470
0.130203070 0.269098050 0.254617580
0.620041050 0.429889520 0.085193210
0.532587390 0.566404990 0.130678920
0.243188130 0.585374290 0.159331000
0.403837450 0.565405550 0.827383160
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.047746371 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.047746371 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.047746371 0.000000000 0.000000000 0.500000000
Length of vectors
0.047746371 0.047746371 0.047746371
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.047746 0.000000 0.000000 1.000000
0.000000 0.047746 0.000000 1.000000
0.000000 0.000000 0.047746 1.000000
0.047746 0.047746 0.000000 1.000000
0.000000 0.047746 0.047746 1.000000
0.047746 0.000000 0.047746 1.000000
0.047746 0.047746 0.047746 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 247
number of dos NEDOS = 301 number of ions NIONS = 100
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 157464
max r-space proj IRMAX = 2622 max aug-charges IRDMAX= 4783
dimension x,y,z NGX = 54 NGY = 54 NGZ = 54
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108
support grid NGXF= 108 NGYF= 108 NGZF= 108
ions per type = 33 4 22 8 7 26
NGX,Y,Z is equivalent to a cutoff of 8.57, 8.57, 8.57 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.15, 17.15, 17.15 a.u.
SYSTEM = optical spectra SiCON + 4*B new from job
POSCAR = optical spectra SiCON + 4*B new from job
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. 17.08 17.08 17.08*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.251E-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 = 392.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.48 77.50
Fermi-wavevector in a.u.,A,eV,Ry = 1.144126 2.162085 17.810359 1.309024
Thomas-Fermi vector in A = 2.280819
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 51
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1148.39
direct lattice vectors reciprocal lattice vectors
10.472000000 0.000000000 0.000000000 0.095492743 0.000000000 0.000000000
0.000000000 10.472000000 0.000000000 0.000000000 0.095492743 0.000000000
0.000000000 0.000000000 10.472000000 0.000000000 0.000000000 0.095492743
length of vectors
10.472000000 10.472000000 10.472000000 0.095492743 0.095492743 0.095492743
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04774637 0.00000000 0.00000000 0.125
0.00000000 0.04774637 0.00000000 0.125
0.00000000 0.00000000 0.04774637 0.125
0.04774637 0.04774637 0.00000000 0.125
0.00000000 0.04774637 0.04774637 0.125
0.04774637 0.00000000 0.04774637 0.125
0.04774637 0.04774637 0.04774637 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.59172780 0.64867812 0.73602204
0.26794921 0.09776063 0.33432011
0.24640096 0.15100308 0.07932314
0.35885707 0.31329576 0.91182326
0.55737277 0.43173527 0.64975881
0.57380247 0.79613840 0.13658621
0.55029155 0.63629002 0.52526376
0.43544653 0.05580472 0.81029055
0.49805947 0.15383742 0.04760709
0.83208782 0.72836151 0.32970205
0.61292456 0.23553059 0.83814684
0.55119490 0.16093183 0.61216124
0.04956860 0.67482834 0.91232063
0.14098379 0.15389915 0.85159547
0.20015479 0.47863091 0.46151536
0.42012915 0.44626760 0.38820151
0.86832726 0.66538559 0.75241357
0.10540608 0.79342265 0.12281187
0.76620905 0.30172728 0.64665186
0.92644823 0.28312842 0.84373749
0.70126642 0.49517511 0.33049933
0.47409601 0.81501655 0.37748550
0.50440465 0.88153300 0.63419882
0.97687848 0.87105572 0.49444943
0.32300798 0.87813056 0.17657825
0.54039267 0.01295833 0.24715200
0.08561432 0.60347087 0.64767367
0.00653805 0.37149680 0.61320129
0.94847363 0.52935720 0.42775592
0.30017311 0.28086326 0.50097400
0.94423784 0.07896709 0.00361411
0.73506183 0.52645009 0.88379524
0.28011263 0.66324997 0.20256453
0.82888715 0.54525037 0.79229157
0.23287938 0.77770265 0.16547879
0.56711106 0.56672161 0.63642952
0.30994644 0.40272560 0.44895440
0.60447689 0.62382982 0.89086522
0.39926964 0.43654212 0.01042799
0.67368410 0.80705274 0.01152116
0.24328334 0.13549348 0.48515952
0.55590937 0.41831464 0.30153015
0.54916624 0.10438974 0.90820690
0.06080210 0.49789884 0.53322224
0.46157438 0.03283930 0.65674970
0.22283924 0.24174915 0.95402198
0.98261855 0.13663377 0.86044921
0.84996078 0.86787058 0.39765353
0.58263183 0.14780151 0.18154236
0.98273328 0.70962452 0.05837330
0.88783383 0.37319403 0.71998564
0.61575606 0.28608920 0.68791026
0.17538518 0.13869703 0.21667606
0.55844730 0.79688787 0.50893387
0.02324214 0.96578551 0.61263709
0.47292489 0.87273599 0.23204330
0.02591828 0.70109894 0.75647341
0.84356089 0.57313668 0.31437710
0.88200314 0.11854635 0.14936955
0.45190498 0.55674285 0.91197231
0.84360385 0.80283344 0.03686516
0.33130739 0.02966305 0.56641847
0.08932127 0.84954060 0.71761643
0.56495176 0.25363922 0.30599694
0.73095096 0.16804336 0.11377002
0.09096101 0.10229583 0.53962079
0.24657326 0.44864758 0.08673724
0.53020379 0.46056209 0.13159497
0.65931735 0.96173061 0.91419301
0.85957091 0.02179043 0.30151340
0.14232124 0.38952621 0.01025063
0.90952665 0.03932376 0.72858857
0.71686547 0.87435040 0.51142894
0.93011908 0.56074320 0.15360347
0.87488721 0.89302711 0.01306126
0.30316577 0.93761611 0.55070770
0.13144565 0.89014346 0.79617420
0.51983221 0.21355783 0.38283520
0.72724380 0.22191034 0.03215395
0.04058537 0.18267294 0.56456658
0.24990026 0.40650099 0.17536627
0.65473508 0.92306742 0.81582019
0.76790817 0.06564397 0.33161396
0.11526762 0.45411300 0.93233905
0.83842268 0.10251039 0.68419261
0.75687037 0.83623188 0.60138958
0.01712876 0.50731056 0.17793295
0.75487806 0.00310552 0.92339484
0.93056385 0.07132959 0.36268439
0.05725455 0.37286626 0.06826563
0.85757801 0.95919304 0.77145366
0.69459109 0.97506066 0.53206836
0.87729655 0.50004810 0.08565943
0.07560754 0.03972932 0.20546087
0.95682819 0.23292070 0.18596947
0.13020307 0.26909805 0.25461758
0.62004105 0.42988952 0.08519321
0.53258739 0.56640499 0.13067892
0.24318813 0.58537429 0.15933100
0.40383745 0.56540555 0.82738316
position of ions in cartesian coordinates (Angst):
6.19657352 6.79295727 7.70762280
2.80596413 1.02374932 3.50100019
2.58031085 1.58130425 0.83067192
3.75795124 3.28083320 9.54861318
5.83680765 4.52113175 6.80427426
6.00885947 8.33716132 1.43033079
5.76265311 6.66322909 5.50056209
4.55999606 0.58438703 8.48536264
5.21567877 1.61098546 0.49854145
8.71362365 7.62740173 3.45263987
6.41854599 2.46647634 8.77707371
5.77211299 1.68527812 6.41055251
0.51908238 7.06680238 9.55382164
1.47638225 1.61163190 8.91790776
2.09602096 5.01222289 4.83298885
4.39959246 4.67331431 4.06524621
9.09312307 6.96791790 7.87927491
1.10381247 8.30872199 1.28608590
8.02374117 3.15968808 6.77173828
9.70176586 2.96492081 8.83561900
7.34366195 5.18547375 3.46098898
4.96473342 8.53485331 3.95302816
5.28212549 9.23141358 6.64133004
10.22987144 9.12169550 5.17787443
3.38253957 9.19578322 1.84912743
5.65899204 0.13569963 2.58817574
0.89655316 6.31954695 6.78243867
0.06846646 3.89031449 6.42144391
9.93241585 5.54342860 4.47945999
3.14341281 2.94120006 5.24619973
9.88805866 0.82694337 0.03784696
7.69756748 5.51298534 9.25510375
2.93333946 6.94555369 2.12125576
8.68010623 5.70986187 8.29687732
2.43871287 8.14410215 1.73289389
5.93878702 5.93470870 6.66468993
3.24575912 4.21734248 4.70145048
6.33008199 6.53274588 9.32914058
4.18115167 4.57146908 0.10920191
7.05481990 8.45145629 0.12064959
2.54766314 1.41888772 5.08059049
5.82148292 4.38059091 3.15762373
5.75086887 1.09316936 9.51074266
0.63671959 5.21399665 5.58390330
4.83360691 0.34389315 6.87748286
2.33357252 2.53159710 9.99051817
10.28998146 1.43082884 9.01062413
8.90078929 9.08834071 4.16422777
6.10132052 1.54777741 1.90111159
10.29118291 7.43118797 0.61128520
9.29739587 3.90808788 7.53968962
6.44819746 2.99592610 7.20379624
1.83663360 1.45243530 2.26903170
5.84806013 8.34500977 5.32955549
0.24339169 10.11370586 6.41553561
4.95246945 9.13929129 2.42995744
0.27141623 7.34190810 7.92178955
8.83376964 6.00188731 3.29215699
9.23633688 1.24141738 1.56419793
4.73234895 5.83021113 9.55017403
8.83421952 8.40727178 0.38605196
3.46945099 0.31063146 5.93153422
0.93537234 8.89638916 7.51487925
5.91617483 2.65610991 3.20439996
7.65451845 1.75975007 1.19139965
0.95254370 1.07124193 5.65090891
2.58211518 4.69823746 0.90831238
5.55229409 4.82300621 1.37806253
6.90437129 10.07124295 9.57342920
9.00142657 0.22818938 3.15744832
1.49038803 4.07911847 0.10734460
9.52456308 0.41179841 7.62977951
7.50701520 9.15619739 5.35568386
9.74020701 5.87210279 1.60853554
9.16181886 9.35177990 0.13677751
3.17475194 9.81871590 5.76701103
1.37649885 9.32158231 8.33753622
5.44368290 2.23637760 4.00905021
7.61569707 2.32384508 0.33671616
0.42500999 1.91295103 5.91214123
2.61695552 4.25687837 1.83643558
6.85638576 9.66636202 8.54326903
8.04153436 0.68742365 3.47266139
1.20708252 4.75547134 9.76345453
8.77996230 1.07348880 7.16486501
7.92594651 8.75702025 6.29775168
0.17937237 5.31255618 1.86331385
7.90508304 0.03252101 9.66979076
9.74486464 0.74696347 3.79803093
0.59956965 3.90465547 0.71487768
8.98055692 10.04466951 8.07866273
7.27375789 10.21083523 5.57181987
9.18704947 5.23650370 0.89702555
0.79176216 0.41604544 2.15158623
10.01990481 2.43914557 1.94747229
1.36348655 2.81799478 2.66635530
6.49306988 4.50180305 0.89214330
5.57725515 5.93139306 1.36846965
2.54666610 6.13003956 1.66851423
4.22898578 5.92092692 8.66435645
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20815
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 20842
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 20842
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 20842
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20952
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 20952
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 20952
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 20840
maximum and minimum number of plane-waves per node : 20952 20815
maximum number of plane-waves: 20952
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 17
IXMIN= -17 IYMIN= -17 IZMIN= -17
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 891067. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12968. kBytes
fftplans : 43668. kBytes
grid : 118879. kBytes
one-center: 307. kBytes
wavefun : 685245. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 35
(NGX =108 NGY =108 NGZ =108)
gives a total of 42875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 392.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2504
Maximum index for augmentation-charges 4468 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.169
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.2119594E+04 (-0.1687629E+05)
number of electron 392.0000000 magnetization
augmentation part 392.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 484.92359664
Ewald energy TEWEN = -11419.13049862
-Hartree energ DENC = -8060.34584846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1065.74179756
PAW double counting = 16003.45668182 -15686.08386964
entropy T*S EENTRO = -0.00593930
eigenvalues EBANDS = -555.90203277
atomic energy EATOM = 20286.94011733
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2119.59400456 eV
energy without entropy = 2119.59994386 energy(sigma->0) = 2119.59598433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4805
total energy-change (2. order) :-0.2645362E+04 (-0.2573988E+04)
number of electron 392.0000000 magnetization
augmentation part 392.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 484.92359664
Ewald energy TEWEN = -11419.13049862
-Hartree energ DENC = -8060.34584846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1065.74179756
PAW double counting = 16003.45668182 -15686.08386964
entropy T*S EENTRO = 0.01203592
eigenvalues EBANDS = -3201.28195393
atomic energy EATOM = 20286.94011733
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.76794137 eV
energy without entropy = -525.77997729 energy(sigma->0) = -525.77195334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.2221359E+03 (-0.2206583E+03)
number of electron 392.0000000 magnetization
augmentation part 392.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 484.92359664
Ewald energy TEWEN = -11419.13049862
-Hartree energ DENC = -8060.34584846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1065.74179756
PAW double counting = 16003.45668182 -15686.08386964
entropy T*S EENTRO = 0.01161477
eigenvalues EBANDS = -3423.41740666
atomic energy EATOM = 20286.94011733
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -747.90381525 eV
energy without entropy = -747.91543002 energy(sigma->0) = -747.90768684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.4971321E+01 (-0.4951460E+01)
number of electron 392.0000000 magnetization
augmentation part 392.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 484.92359664
Ewald energy TEWEN = -11419.13049862
-Hartree energ DENC = -8060.34584846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1065.74179756
PAW double counting = 16003.45668182 -15686.08386964
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -3428.38871000
atomic energy EATOM = 20286.94011733
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -752.87513589 eV
energy without entropy = -752.88673336 energy(sigma->0) = -752.87900171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.1384951E+00 (-0.1382778E+00)
number of electron 391.9999980 magnetization
augmentation part 26.7999658 magnetization
Broyden mixing:
rms(total) = 0.62932E+01 rms(broyden)= 0.62901E+01
rms(prec ) = 0.77265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 484.92359664
Ewald energy TEWEN = -11419.13049862
-Hartree energ DENC = -8060.34584846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1065.74179756
PAW double counting = 16003.45668182 -15686.08386964
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -3428.52720510
atomic energy EATOM = 20286.94011733
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -753.01363096 eV
energy without entropy = -753.02522847 energy(sigma->0) = -753.01749679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.8062287E+02 (-0.3186147E+02)
number of electron 391.9999976 magnetization
augmentation part 21.1307476 magnetization
Broyden mixing:
rms(total) = 0.29439E+01 rms(broyden)= 0.29426E+01
rms(prec ) = 0.31592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 484.92359664
Ewald energy TEWEN = -11419.13049862
-Hartree energ DENC = -8854.12101163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1118.56987487
PAW double counting = 27048.70519752 -26744.04801025
entropy T*S EENTRO = 0.06677771
eigenvalues EBANDS = -2594.29680923
atomic energy EATOM = 20286.94011733
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.39076567 eV
energy without entropy = -672.45754337 energy(sigma->0) = -672.41302490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) : 0.1843215E+01 (-0.1413203E+01)
number of electron 391.9999973 magnetization
augmentation part 20.7624337 magnetization
Broyden mixing:
rms(total) = 0.13255E+01 rms(broyden)= 0.13254E+01
rms(prec ) = 0.14645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
1.2487 1.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 484.92359664
Ewald energy TEWEN = -11419.13049862
-Hartree energ DENC = -8968.50962080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1126.80609764
PAW double counting = 38054.49862261 -37750.13901804
entropy T*S EENTRO = 0.04287613
eigenvalues EBANDS = -2485.97972399
atomic energy EATOM = 20286.94011733
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -670.54755108 eV
energy without entropy = -670.59042722 energy(sigma->0) = -670.56184313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.5704130E+00 (-0.1711249E+00)
number of electron 391.9999973 magnetization
augmentation part 20.8732143 magnetization
Broyden mixing:
rms(total) = 0.53611E+00 rms(broyden)= 0.53609E+00
rms(prec ) = 0.60739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
2.3626 1.0632 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 484.92359664
Ewald energy TEWEN = -11419.13049862
-Hartree energ DENC = -9027.32221062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.21630880
PAW double counting = 44083.31039235 -43779.51933982
entropy T*S EENTRO = 0.03947426
eigenvalues EBANDS = -2430.43497837
atomic energy EATOM = 20286.94011733
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -669.97713805 eV
energy without entropy = -670.01661231 energy(sigma->0) = -669.99029613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------