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 2025.05.24 11:49:05
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. (SiCONB) B(O)3 Si24B2C7N8O31H29 + 2*B, modify job 1772
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.75 0.77 0.82 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 5 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: structure opt. (SiCONB) B(O)3 Si24B2C7N
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 0.468 0.671 0.885- 93 1.48 25 1.68 56 1.71 71 2.31
2 0.788 0.585 0.702- 94 1.49 41 1.67 16 2.29
3 0.374 0.435 0.049- 28 1.70 56 1.72 63 1.73 64 1.86
4 0.233 0.746 0.240- 95 1.47 98 1.48 42 1.64 49 1.69
5 0.688 0.809 0.031- 25 1.65 30 1.66 57 1.74 65 1.85
6 0.248 0.127 0.477- 54 1.63 26 1.64 58 1.69 62 1.71
7 0.563 0.421 0.308- 40 1.67 45 1.68 60 1.71 64 1.85
8 0.535 0.096 0.934- 33 1.63 32 1.66 35 1.68 65 1.85
9 0.062 0.495 0.527- 39 1.62 51 1.63 53 1.63 52 1.66
10 0.449 0.021 0.676- 47 1.64 32 1.65 58 1.66 36 1.66
11 0.218 0.228 0.966- 27 1.64 38 1.65 28 1.65 67 1.86
12 0.974 0.153 0.868- 38 1.65 44 1.66 55 1.67 68 1.86
13 0.854 0.870 0.404- 34 1.63 48 1.67 69 1.84 66 1.89
14 0.581 0.146 0.206- 50 1.62 33 1.65 60 1.70 61 1.70
15 0.978 0.682 0.051- 42 1.64 37 1.70 57 1.73 70 1.87
16 0.879 0.379 0.717- 44 1.64 43 1.66 52 1.67 2 2.29
17 0.607 0.268 0.708- 29 1.63 43 1.64 36 1.64 35 1.64
18 0.173 0.066 0.198- 96 1.47 99 1.47 27 1.62 26 1.63
19 0.554 0.792 0.531- 31 1.63 46 1.63 47 1.67 69 1.83
20 0.028 0.977 0.623- 48 1.65 62 1.75 59 1.77 68 1.86
21 0.492 0.863 0.253- 50 1.62 46 1.63 30 1.63 49 1.65
22 0.030 0.716 0.753- 51 1.64 37 1.66 41 1.66 59 1.73
23 0.845 0.570 0.306- 34 1.63 53 1.66 45 1.67 70 1.88
24 0.881 0.141 0.168- 97 1.48 61 1.70 55 1.70 66 1.86
25 0.620 0.686 0.949- 5 1.65 1 1.68
26 0.271 0.081 0.324- 18 1.63 6 1.64
27 0.239 0.095 0.055- 18 1.62 11 1.64
28 0.352 0.315 0.934- 11 1.65 3 1.70
29 0.521 0.403 0.689- 17 1.63 71 1.67
30 0.613 0.791 0.174- 21 1.63 5 1.66
31 0.534 0.638 0.567- 19 1.63 71 1.64
32 0.415 0.054 0.831- 10 1.65 8 1.66
33 0.481 0.144 0.077- 8 1.63 14 1.65
34 0.851 0.730 0.328- 13 1.63 23 1.63
35 0.613 0.224 0.863- 17 1.64 8 1.68
36 0.549 0.141 0.628- 17 1.64 10 1.66
37 0.054 0.659 0.904- 22 1.66 15 1.70
38 0.133 0.172 0.840- 11 1.65 12 1.65
39 0.210 0.476 0.469- 72 1.38 9 1.62
40 0.430 0.460 0.396- 72 1.38 7 1.67
41 0.866 0.722 0.746- 22 1.66 2 1.67
42 0.109 0.720 0.139- 4 1.64 15 1.64
43 0.754 0.297 0.649- 17 1.64 16 1.66
44 0.912 0.303 0.855- 16 1.64 12 1.66
45 0.700 0.504 0.346- 23 1.67 7 1.68
46 0.465 0.801 0.398- 21 1.63 19 1.63
47 0.505 0.871 0.666- 10 1.64 19 1.67
48 0.979 0.871 0.509- 20 1.65 13 1.67
49 0.350 0.846 0.177- 21 1.65 4 1.69
50 0.551 0.008 0.281- 21 1.62 14 1.62
51 0.075 0.613 0.637- 9 1.63 22 1.64
52 0.005 0.367 0.612- 9 1.66 16 1.67
53 0.967 0.513 0.399- 9 1.63 23 1.66
54 0.318 0.271 0.490- 72 1.38 6 1.63
55 0.951 0.100 0.021- 12 1.67 24 1.70
56 0.355 0.586 0.976- 73 1.03 1 1.71 3 1.72
57 0.859 0.803 0.038- 74 1.03 15 1.73 5 1.74
58 0.329 0.013 0.566- 75 1.02 10 1.66 6 1.69
59 0.110 0.863 0.726- 76 1.02 22 1.73 20 1.77
60 0.575 0.255 0.332- 77 1.02 14 1.70 7 1.71
61 0.723 0.168 0.121- 78 1.02 24 1.70 14 1.70
62 0.091 0.112 0.537- 79 1.03 6 1.71 20 1.75
63 0.240 0.399 0.149- 80 1.02 67 1.48 3 1.73
64 0.537 0.450 0.130- 101 1.10 100 1.10 7 1.85 3 1.86
65 0.655 0.960 0.933- 87 1.09 81 1.10 8 1.85 5 1.85
66 0.872 0.033 0.317- 88 1.11 82 1.11 24 1.86 13 1.89
67 0.132 0.358 0.061- 89 1.09 83 1.10 63 1.48 11 1.86
68 0.903 0.044 0.739- 90 1.10 84 1.10 12 1.86 20 1.86
69 0.711 0.879 0.515- 85 1.10 91 1.10 19 1.83 13 1.84
70 0.881 0.545 0.127- 86 1.09 92 1.10 15 1.87 23 1.88
71 0.559 0.561 0.707- 31 1.64 29 1.67 1 2.31
72 0.321 0.401 0.450- 40 1.38 39 1.38 54 1.38
73 0.260 0.616 0.957- 56 1.03
74 0.896 0.895 0.020- 57 1.03
75 0.293 0.920 0.555- 58 1.02
76 0.162 0.901 0.803- 59 1.02
77 0.529 0.220 0.415- 60 1.02
78 0.715 0.219 0.035- 61 1.02
79 0.045 0.199 0.560- 62 1.03
80 0.213 0.466 0.219- 63 1.02
81 0.651 0.918 0.833- 65 1.10
82 0.789 0.088 0.362- 66 1.11
83 0.097 0.437 0.994- 67 1.10
84 0.824 0.098 0.689- 68 1.10
85 0.755 0.866 0.614- 69 1.10
86 0.921 0.447 0.111- 70 1.09
87 0.748 0.013 0.938- 65 1.09
88 0.957 0.071 0.374- 66 1.11
89 0.048 0.324 0.119- 67 1.09
90 0.859 0.957 0.784- 68 1.10
91 0.676 0.982 0.515- 69 1.10
92 0.786 0.547 0.075- 70 1.10
93 0.407 0.802 0.867- 1 1.48
94 0.798 0.582 0.556- 2 1.49
95 0.298 0.619 0.265- 4 1.47
96 0.106 0.938 0.195- 18 1.47
97 0.924 0.271 0.218- 24 1.48
98 0.181 0.803 0.363- 4 1.48
99 0.074 0.169 0.225- 18 1.47
100 0.612 0.392 0.078- 64 1.10
101 0.564 0.554 0.113- 64 1.10
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1048.7721
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
position of ions in fractional coordinates (direct lattice)
0.468431830 0.671090820 0.884621660
0.787813330 0.584641880 0.702159050
0.373652990 0.434803380 0.048996910
0.232853150 0.745825210 0.239584170
0.688033320 0.809330030 0.030511820
0.248015260 0.127137060 0.476669430
0.563002720 0.421251170 0.307939860
0.534743620 0.096139000 0.933775110
0.062239510 0.495370180 0.527385660
0.448895670 0.021291110 0.676352820
0.218087090 0.228308020 0.966322140
0.974300880 0.152510060 0.867773930
0.853645090 0.870471770 0.403933190
0.580569520 0.146287090 0.205580740
0.978353420 0.682312470 0.051411440
0.878941540 0.379194650 0.716544850
0.606972610 0.268211740 0.708398000
0.172801400 0.066042670 0.197586280
0.554469060 0.792171200 0.530739570
0.028163970 0.976590710 0.622744100
0.492457360 0.862839020 0.252841090
0.029935240 0.715701140 0.753095640
0.845079280 0.570475090 0.306403590
0.880923450 0.140774310 0.168406270
0.620365970 0.685518050 0.949294090
0.270561160 0.080585350 0.323734410
0.238642930 0.094853360 0.055221200
0.351541350 0.314992910 0.934401490
0.521080200 0.402852090 0.688885720
0.612556320 0.790755390 0.174014980
0.533600960 0.637719080 0.566981340
0.414863000 0.054239570 0.831335760
0.481020620 0.144096560 0.077341240
0.851152490 0.729671540 0.327651630
0.612667180 0.223822500 0.863393550
0.548622560 0.141351880 0.627736060
0.054169190 0.658517570 0.904082080
0.133391260 0.172354150 0.839822740
0.209912540 0.476105370 0.469421950
0.430280730 0.460341540 0.395928270
0.866362650 0.722126720 0.746345700
0.108689390 0.720325360 0.139327010
0.754087840 0.297285950 0.649183230
0.911820770 0.302807880 0.855329540
0.700495180 0.503952030 0.346345480
0.464590550 0.800790160 0.397701070
0.505276840 0.870645260 0.666092020
0.979262200 0.870528820 0.509249670
0.349938540 0.845587220 0.177155080
0.550584610 0.008422160 0.280658920
0.074566350 0.612620880 0.636723400
0.004709080 0.367317470 0.611654770
0.967119990 0.513186290 0.398825230
0.318096690 0.271158680 0.490359620
0.951078560 0.100467160 0.021445010
0.354593590 0.586007990 0.975509750
0.859103030 0.803387660 0.038323040
0.328610430 0.013151810 0.566404190
0.110045550 0.863013540 0.725883600
0.575104220 0.254769100 0.332306260
0.723197740 0.168201960 0.121185040
0.091197860 0.111534210 0.536951610
0.240462050 0.398942960 0.149121090
0.536803590 0.450350470 0.129698440
0.655160400 0.959876500 0.932925040
0.872286680 0.033187670 0.316630740
0.131928880 0.358353700 0.061406860
0.903112790 0.044195230 0.738819750
0.711354590 0.879024590 0.515224990
0.881043740 0.545286360 0.126983150
0.559391890 0.561211500 0.707082680
0.321431050 0.401128210 0.450488160
0.260010500 0.616335610 0.956954410
0.896467280 0.895336920 0.019885120
0.292593410 0.920036070 0.554579310
0.161797460 0.900854180 0.803442460
0.529330700 0.219916250 0.414888570
0.715250660 0.219149580 0.034756200
0.045066440 0.198534430 0.560320260
0.213405270 0.466037640 0.218665350
0.650508150 0.918420080 0.832570880
0.788599580 0.087637810 0.361780400
0.097037220 0.436501000 0.994409440
0.824143840 0.098313960 0.689123390
0.754786120 0.865512590 0.613542550
0.920676860 0.446863930 0.111026750
0.748408190 0.013209790 0.937792790
0.956628260 0.071411060 0.374051100
0.048136750 0.324478830 0.118960860
0.859044720 0.956823600 0.784155990
0.676323130 0.981766400 0.515096300
0.785546950 0.546583150 0.075292280
0.407003150 0.801806890 0.867441660
0.797536090 0.581881450 0.555659330
0.298083900 0.619488620 0.265440900
0.105760200 0.938025620 0.195382430
0.924202480 0.271143790 0.218325300
0.181491820 0.802944560 0.363312090
0.074391120 0.169085880 0.225019000
0.612034570 0.392498010 0.077563110
0.564060950 0.553549910 0.113270900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.049212598 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049212598 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049212598 0.000000000 0.000000000 0.500000000
Length of vectors
0.049212598 0.049212598 0.049212598
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
0.049213 0.000000 0.000000 1.000000
0.000000 0.049213 0.000000 1.000000
0.000000 0.000000 0.049213 1.000000
0.049213 0.049213 0.000000 1.000000
0.000000 0.049213 0.049213 1.000000
0.049213 0.000000 0.049213 1.000000
0.049213 0.049213 0.049213 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 244
number of dos NEDOS = 301 number of ions NIONS = 101
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2286 max aug-charges IRDMAX= 4184
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 24 31 8 7 2 29
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.36, 16.36 a.u.
SYSTEM = structure opt. (SiCONB) B(O)3 Si24B2C7N
POSCAR = structure opt. (SiCONB) B(O)3 Si24B2C7N
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.57 16.57 16.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.236E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 14.00 12.01 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 5.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.75 0.77 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 385.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.38 70.07
Fermi-wavevector in a.u.,A,eV,Ry = 1.172199 2.215135 18.695094 1.374051
Thomas-Fermi vector in A = 2.308631
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04921260 0.00000000 0.00000000 0.125
0.00000000 0.04921260 0.00000000 0.125
0.00000000 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.00000000 0.125
0.00000000 0.04921260 0.04921260 0.125
0.04921260 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.04921260 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)
0.46843183 0.67109082 0.88462166
0.78781333 0.58464188 0.70215905
0.37365299 0.43480338 0.04899691
0.23285315 0.74582521 0.23958417
0.68803332 0.80933003 0.03051182
0.24801526 0.12713706 0.47666943
0.56300272 0.42125117 0.30793986
0.53474362 0.09613900 0.93377511
0.06223951 0.49537018 0.52738566
0.44889567 0.02129111 0.67635282
0.21808709 0.22830802 0.96632214
0.97430088 0.15251006 0.86777393
0.85364509 0.87047177 0.40393319
0.58056952 0.14628709 0.20558074
0.97835342 0.68231247 0.05141144
0.87894154 0.37919465 0.71654485
0.60697261 0.26821174 0.70839800
0.17280140 0.06604267 0.19758628
0.55446906 0.79217120 0.53073957
0.02816397 0.97659071 0.62274410
0.49245736 0.86283902 0.25284109
0.02993524 0.71570114 0.75309564
0.84507928 0.57047509 0.30640359
0.88092345 0.14077431 0.16840627
0.62036597 0.68551805 0.94929409
0.27056116 0.08058535 0.32373441
0.23864293 0.09485336 0.05522120
0.35154135 0.31499291 0.93440149
0.52108020 0.40285209 0.68888572
0.61255632 0.79075539 0.17401498
0.53360096 0.63771908 0.56698134
0.41486300 0.05423957 0.83133576
0.48102062 0.14409656 0.07734124
0.85115249 0.72967154 0.32765163
0.61266718 0.22382250 0.86339355
0.54862256 0.14135188 0.62773606
0.05416919 0.65851757 0.90408208
0.13339126 0.17235415 0.83982274
0.20991254 0.47610537 0.46942195
0.43028073 0.46034154 0.39592827
0.86636265 0.72212672 0.74634570
0.10868939 0.72032536 0.13932701
0.75408784 0.29728595 0.64918323
0.91182077 0.30280788 0.85532954
0.70049518 0.50395203 0.34634548
0.46459055 0.80079016 0.39770107
0.50527684 0.87064526 0.66609202
0.97926220 0.87052882 0.50924967
0.34993854 0.84558722 0.17715508
0.55058461 0.00842216 0.28065892
0.07456635 0.61262088 0.63672340
0.00470908 0.36731747 0.61165477
0.96711999 0.51318629 0.39882523
0.31809669 0.27115868 0.49035962
0.95107856 0.10046716 0.02144501
0.35459359 0.58600799 0.97550975
0.85910303 0.80338766 0.03832304
0.32861043 0.01315181 0.56640419
0.11004555 0.86301354 0.72588360
0.57510422 0.25476910 0.33230626
0.72319774 0.16820196 0.12118504
0.09119786 0.11153421 0.53695161
0.24046205 0.39894296 0.14912109
0.53680359 0.45035047 0.12969844
0.65516040 0.95987650 0.93292504
0.87228668 0.03318767 0.31663074
0.13192888 0.35835370 0.06140686
0.90311279 0.04419523 0.73881975
0.71135459 0.87902459 0.51522499
0.88104374 0.54528636 0.12698315
0.55939189 0.56121150 0.70708268
0.32143105 0.40112821 0.45048816
0.26001050 0.61633561 0.95695441
0.89646728 0.89533692 0.01988512
0.29259341 0.92003607 0.55457931
0.16179746 0.90085418 0.80344246
0.52933070 0.21991625 0.41488857
0.71525066 0.21914958 0.03475620
0.04506644 0.19853443 0.56032026
0.21340527 0.46603764 0.21866535
0.65050815 0.91842008 0.83257088
0.78859958 0.08763781 0.36178040
0.09703722 0.43650100 0.99440944
0.82414384 0.09831396 0.68912339
0.75478612 0.86551259 0.61354255
0.92067686 0.44686393 0.11102675
0.74840819 0.01320979 0.93779279
0.95662826 0.07141106 0.37405110
0.04813675 0.32447883 0.11896086
0.85904472 0.95682360 0.78415599
0.67632313 0.98176640 0.51509630
0.78554695 0.54658315 0.07529228
0.40700315 0.80180689 0.86744166
0.79753609 0.58188145 0.55565933
0.29808390 0.61948862 0.26544090
0.10576020 0.93802562 0.19538243
0.92420248 0.27114379 0.21832530
0.18149182 0.80294456 0.36331209
0.07439112 0.16908588 0.22501900
0.61203457 0.39249801 0.07756311
0.56406095 0.55354991 0.11327090
position of ions in cartesian coordinates (Angst):
4.75926739 6.81828273 8.98775607
8.00418343 5.93996150 7.13393595
3.79631438 4.41760234 0.49780861
2.36578800 7.57758413 2.43417517
6.99041853 8.22279310 0.31000009
2.51983504 1.29171253 4.84296141
5.72010764 4.27991189 3.12866898
5.43299518 0.97677224 9.48715512
0.63235342 5.03296103 5.35823831
4.56078001 0.21631768 6.87174465
2.21576483 2.31960948 9.81783294
9.89889694 1.54950221 8.81658313
8.67303411 8.84399318 4.10396121
5.89858632 1.48627683 2.08870032
9.94007075 6.93229470 0.52234023
8.93004605 3.85261764 7.28009568
6.16684172 2.72503128 7.19732368
1.75566222 0.67099353 2.00747660
5.63340565 8.04845939 5.39231403
0.28614594 9.92216161 6.32708006
5.00336678 8.76644444 2.56886547
0.30414204 7.27152358 7.65145170
8.58600548 5.79602691 3.11306047
8.95018225 1.43026699 1.71100770
6.30291826 6.96486339 9.64482795
2.74890139 0.81874716 3.28914161
2.42461217 0.96371014 0.56104739
3.57166012 3.20032797 9.49351914
5.29417483 4.09297723 6.99907892
6.22357221 8.03407476 1.76799220
5.42138575 6.47922585 5.76053041
4.21500808 0.55107403 8.44637132
4.88716950 1.46402105 0.78578700
8.64770930 7.41346285 3.32894056
6.22469855 2.27403660 8.77207847
5.57400521 1.43613510 6.37779837
0.55035897 6.69053851 9.18547393
1.35525520 1.75111816 8.53259904
2.13271141 4.83723056 4.76932701
4.37165222 4.67707005 4.02263122
8.80224452 7.33680748 7.58287231
1.10428420 7.31850566 1.41556242
7.66153245 3.02042525 6.59570162
9.26409902 3.07652806 8.69014813
7.11703103 5.12015262 3.51887008
4.72023999 8.13602803 4.04064287
5.13361269 8.84575584 6.76749492
9.94930395 8.84457281 5.17397665
3.55537557 8.59116616 1.79989561
5.59393964 0.08556915 2.85149463
0.75759412 6.22422814 6.46910974
0.04784425 3.73194550 6.21441246
9.82593910 5.21397271 4.05206434
3.23186237 2.75497219 4.98205374
9.66295817 1.02074635 0.21788130
3.60267087 5.95384118 9.91117906
8.72848678 8.16241863 0.38936209
3.33868197 0.13362239 5.75466657
1.11806279 8.76821757 7.37497738
5.84305888 2.58845406 3.37623160
7.34768904 1.70893191 1.23124001
0.92657026 1.13318757 5.45542836
2.44309443 4.05326047 1.51507027
5.45392447 4.57556078 1.31773615
6.65642966 9.75234524 9.47851841
8.86243267 0.33718673 3.21696832
1.34039742 3.64087359 0.62389370
9.17562595 0.44902354 7.50640866
7.22736263 8.93088983 5.23468590
8.95140440 5.54010942 1.29014880
5.68342160 5.70190884 7.18396003
3.26573947 4.07546261 4.57695971
2.64170668 6.26196980 9.72265681
9.10810756 9.09662311 0.20203282
2.97274905 9.34756647 5.63452579
1.64386219 9.15267847 8.16297539
5.37799991 2.23434910 4.21526787
7.26694671 2.22655973 0.35312299
0.45787503 2.01710981 5.69285384
2.16819754 4.73494242 2.22163996
6.60916280 9.33114801 8.45892014
8.01217173 0.89040015 3.67568886
0.98589816 4.43485016 10.10319991
8.37330141 0.99886983 7.00149364
7.66862698 8.79360791 6.23359231
9.35407690 4.54013753 1.12803178
7.60382721 0.13421147 9.52797475
9.71934312 0.72553637 3.80035918
0.48906938 3.29670491 1.20864234
8.72789436 9.72132778 7.96702486
6.87144300 9.97474662 5.23337841
7.98115701 5.55328480 0.76496956
4.13515200 8.14635800 8.81320727
8.10296667 5.91191553 5.64549879
3.02853242 6.29400438 2.69687954
1.07452363 9.53034030 1.98508549
9.38989720 2.75482091 2.21818505
1.84395689 8.15791673 3.69125083
0.75581378 1.71791254 2.28619304
6.21827123 3.98777978 0.78804120
5.73085925 5.62406709 1.15083234
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19093
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19066
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19066
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19066
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 19072
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 19072
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 19072
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19064
maximum and minimum number of plane-waves per node : 19093 19064
maximum number of plane-waves: 19093
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
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 232819. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11270. kBytes
fftplans : 9085. kBytes
grid : 27400. kBytes
one-center: 310. kBytes
wavefun : 154754. 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 385.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2179
Maximum index for augmentation-charges 986 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.1953170E+04 (-0.1664725E+05)
number of electron 385.0000000 magnetization
augmentation part 385.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -6929.09995299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 991.53319206
PAW double counting = 15406.00767857 -15051.58823465
entropy T*S EENTRO = -0.00960196
eigenvalues EBANDS = -271.69396175
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1953.16952948 eV
energy without entropy = 1953.17913144 energy(sigma->0) = 1953.17273013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.2492618E+04 (-0.2417421E+04)
number of electron 385.0000000 magnetization
augmentation part 385.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -6929.09995299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 991.53319206
PAW double counting = 15406.00767857 -15051.58823465
entropy T*S EENTRO = -0.03796542
eigenvalues EBANDS = -2764.28313152
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -539.44800375 eV
energy without entropy = -539.41003833 energy(sigma->0) = -539.43534861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.1950382E+03 (-0.1937440E+03)
number of electron 385.0000000 magnetization
augmentation part 385.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -6929.09995299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 991.53319206
PAW double counting = 15406.00767857 -15051.58823465
entropy T*S EENTRO = -0.05636020
eigenvalues EBANDS = -2959.30296012
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -734.48622712 eV
energy without entropy = -734.42986693 energy(sigma->0) = -734.46744039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.3996132E+01 (-0.3980030E+01)
number of electron 385.0000000 magnetization
augmentation part 385.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -6929.09995299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 991.53319206
PAW double counting = 15406.00767857 -15051.58823465
entropy T*S EENTRO = -0.05639964
eigenvalues EBANDS = -2963.29905292
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738.48235937 eV
energy without entropy = -738.42595973 energy(sigma->0) = -738.46355949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.1187577E+00 (-0.1185758E+00)
number of electron 385.0000187 magnetization
augmentation part 24.9032319 magnetization
Broyden mixing:
rms(total) = 0.64341E+01 rms(broyden)= 0.64307E+01
rms(prec ) = 0.78836E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -6929.09995299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 991.53319206
PAW double counting = 15406.00767857 -15051.58823465
entropy T*S EENTRO = -0.05639953
eigenvalues EBANDS = -2963.41781073
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738.60111707 eV
energy without entropy = -738.54471754 energy(sigma->0) = -738.58231723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.7785206E+02 (-0.3052873E+02)
number of electron 385.0000154 magnetization
augmentation part 19.4433148 magnetization
Broyden mixing:
rms(total) = 0.30832E+01 rms(broyden)= 0.30817E+01
rms(prec ) = 0.33051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7675.25179427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1042.61412650
PAW double counting = 27209.95756137 -26867.82727139
entropy T*S EENTRO = -0.05637255
eigenvalues EBANDS = -2178.20572175
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.74906187 eV
energy without entropy = -660.69268932 energy(sigma->0) = -660.73027102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4976
total energy-change (2. order) : 0.1978078E+01 (-0.1386868E+01)
number of electron 385.0000152 magnetization
augmentation part 19.0660501 magnetization
Broyden mixing:
rms(total) = 0.13509E+01 rms(broyden)= 0.13507E+01
rms(prec ) = 0.14917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
1.1594 1.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7780.02221647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1051.21711922
PAW double counting = 39612.60901779 -39270.96898095
entropy T*S EENTRO = -0.05625626
eigenvalues EBANDS = -2079.57007787
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.77098433 eV
energy without entropy = -658.71472807 energy(sigma->0) = -658.75223224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.5219416E+00 (-0.1993637E+00)
number of electron 385.0000154 magnetization
augmentation part 19.2062370 magnetization
Broyden mixing:
rms(total) = 0.53767E+00 rms(broyden)= 0.53764E+00
rms(prec ) = 0.60704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
2.3390 1.0674 1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7831.44575762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1055.74909439
PAW double counting = 46361.87744152 -46020.86324872
entropy T*S EENTRO = -0.05625547
eigenvalues EBANDS = -2031.53072704
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.24904274 eV
energy without entropy = -658.19278727 energy(sigma->0) = -658.23029091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.2664214E-01 (-0.4309802E-01)
number of electron 385.0000153 magnetization
augmentation part 19.1250436 magnetization
Broyden mixing:
rms(total) = 0.10262E+00 rms(broyden)= 0.10257E+00
rms(prec ) = 0.12477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
2.3336 0.9956 0.9956 1.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7887.10770024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1060.18407419
PAW double counting = 50799.30367283 -50458.99063140
entropy T*S EENTRO = -0.05611026
eigenvalues EBANDS = -1979.57611593
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.22240060 eV
energy without entropy = -658.16629034 energy(sigma->0) = -658.20369718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.1431791E-01 (-0.5324753E-02)
number of electron 385.0000153 magnetization
augmentation part 19.1390262 magnetization
Broyden mixing:
rms(total) = 0.61926E-01 rms(broyden)= 0.61911E-01
rms(prec ) = 0.74490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.3462 1.0133 1.0133 0.9993 1.6364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7890.46032697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1060.40036926
PAW double counting = 50798.93880463 -50458.57289153
entropy T*S EENTRO = -0.05597155
eigenvalues EBANDS = -1976.50711256
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.23671851 eV
energy without entropy = -658.18074696 energy(sigma->0) = -658.21806132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.6949979E-02 (-0.1687137E-02)
number of electron 385.0000154 magnetization
augmentation part 19.1388024 magnetization
Broyden mixing:
rms(total) = 0.29021E-01 rms(broyden)= 0.29012E-01
rms(prec ) = 0.37210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
2.2691 2.2691 1.0352 1.0352 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7894.38408101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1060.63411933
PAW double counting = 50714.74287548 -50374.36424801
entropy T*S EENTRO = -0.05595721
eigenvalues EBANDS = -1972.83678728
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.24366849 eV
energy without entropy = -658.18771128 energy(sigma->0) = -658.22501608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.2336624E-02 (-0.3638702E-03)
number of electron 385.0000154 magnetization
augmentation part 19.1390567 magnetization
Broyden mixing:
rms(total) = 0.11013E-01 rms(broyden)= 0.11008E-01
rms(prec ) = 0.16523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.7003 2.4138 1.1224 1.0261 1.0261 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7896.51154467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1060.75063455
PAW double counting = 50636.94281960 -50296.54690194
entropy T*S EENTRO = -0.05596810
eigenvalues EBANDS = -1970.84545475
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.24600511 eV
energy without entropy = -658.19003701 energy(sigma->0) = -658.22734908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5096
total energy-change (2. order) :-0.4911662E-03 (-0.1835261E-03)
number of electron 385.0000153 magnetization
augmentation part 19.1390235 magnetization
Broyden mixing:
rms(total) = 0.48327E-02 rms(broyden)= 0.48278E-02
rms(prec ) = 0.72216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
2.6758 2.4093 1.0558 1.0558 1.1325 1.1325 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7897.85014245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1060.82237786
PAW double counting = 50587.74744199 -50247.34030662
entropy T*S EENTRO = -0.05593563
eigenvalues EBANDS = -1969.59034164
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.24649628 eV
energy without entropy = -658.19056064 energy(sigma->0) = -658.22785107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.3692885E-04 (-0.5062302E-04)
number of electron 385.0000153 magnetization
augmentation part 19.1393791 magnetization
Broyden mixing:
rms(total) = 0.37934E-02 rms(broyden)= 0.37915E-02
rms(prec ) = 0.54652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.7481 2.4179 1.0369 1.0369 1.2122 1.2122 1.0139 1.0139 0.7476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7897.98493923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1060.82812170
PAW double counting = 50589.60911875 -50249.20093371
entropy T*S EENTRO = -0.05592536
eigenvalues EBANDS = -1969.46238557
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.24653321 eV
energy without entropy = -658.19060785 energy(sigma->0) = -658.22789142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.1495497E-04 (-0.8854681E-05)
number of electron 385.0000153 magnetization
augmentation part 19.1392709 magnetization
Broyden mixing:
rms(total) = 0.18993E-02 rms(broyden)= 0.18988E-02
rms(prec ) = 0.30755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
2.9572 2.4229 2.1848 1.0023 1.0023 0.9863 1.0011 1.0011 1.0334 1.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 496.52398090
Ewald energy TEWEN = -12212.14808869
-Hartree energ DENC = -7898.17146328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1060.83659796
PAW double counting = 50588.81601506 -50248.40704520
entropy T*S EENTRO = -0.05592048
eigenvalues EBANDS = -1969.28511251
atomic energy EATOM = 19523.64451800
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.24651825 eV
energy without entropy = -658.19059777 energy(sigma->0) = -658.22787809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------