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 2025.09.22 23:27:22
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 = No title
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 = 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 0.82 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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
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
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 = 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
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
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 B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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!!)
POSCAR: No title
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 0.124 0.119 0.519- 53 1.62 54 1.63 36 1.63 39 1.65
2 0.377 0.121 0.260- 83 1.63 45 1.63 37 1.64 59 1.66
3 0.121 0.373 0.571- 79 1.64 44 1.65 55 1.65 39 1.66
4 0.314 0.372 0.217- 43 1.65 37 1.65 111 1.65 40 1.66
5 0.365 0.374 0.623- 42 1.61 44 1.63 41 1.71 38 1.72
6 0.128 0.122 0.313- 47 1.63 49 1.63 46 1.64 45 1.64
7 0.376 0.128 0.470- 53 1.63 48 1.64 69 1.66 91 1.67
8 0.124 0.374 0.364- 66 1.63 88 1.63 52 1.64 49 1.65
9 0.372 0.376 0.417- 52 1.63 50 1.63 48 1.64 51 1.64
10 0.124 0.627 0.520- 72 1.64 73 1.64 58 1.64 55 1.65
11 0.374 0.622 0.260- 64 1.63 102 1.63 56 1.65 40 1.66
12 0.120 0.874 0.573- 58 1.62 36 1.62 63 1.66 98 1.66
13 0.311 0.871 0.218- 56 1.64 62 1.65 112 1.65 59 1.67
14 0.374 0.874 0.623- 61 1.63 63 1.64 57 1.71 60 1.72
15 0.124 0.624 0.312- 66 1.63 65 1.64 64 1.64 68 1.65
16 0.373 0.626 0.469- 72 1.63 50 1.63 67 1.64 110 1.65
17 0.124 0.874 0.366- 107 1.63 47 1.64 71 1.65 68 1.65
18 0.377 0.877 0.417- 67 1.63 70 1.63 71 1.65 69 1.65
19 0.627 0.131 0.525- 90 1.65 76 1.65 91 1.66 74 1.69
20 0.877 0.123 0.262- 82 1.62 46 1.63 75 1.65 96 1.66
21 0.599 0.377 0.576- 42 1.62 92 1.62 76 1.64 81 1.67
22 0.811 0.369 0.218- 80 1.65 75 1.65 113 1.65 77 1.65
23 0.626 0.124 0.313- 84 1.63 86 1.63 83 1.64 82 1.64
24 0.873 0.126 0.469- 54 1.62 85 1.64 106 1.65 90 1.65
25 0.622 0.374 0.365- 103 1.63 51 1.63 89 1.63 86 1.64
26 0.874 0.374 0.416- 88 1.63 87 1.63 85 1.64 89 1.64
27 0.624 0.617 0.522- 92 1.64 110 1.65 109 1.65 95 1.65
28 0.872 0.623 0.261- 101 1.63 65 1.64 93 1.65 77 1.65
29 0.625 0.870 0.573- 95 1.62 61 1.63 74 1.64 100 1.64
30 0.809 0.872 0.219- 93 1.63 99 1.65 114 1.65 96 1.67
31 0.871 0.883 0.627- 94 1.63 100 1.64 98 1.64 97 1.64
32 0.623 0.623 0.313- 105 1.63 103 1.63 101 1.63 102 1.63
33 0.874 0.623 0.468- 73 1.62 87 1.63 109 1.64 104 1.64
34 0.624 0.873 0.364- 70 1.63 84 1.63 105 1.63 108 1.64
35 0.873 0.874 0.417- 107 1.63 108 1.63 104 1.64 106 1.64
36 0.124 0.999 0.547- 12 1.62 1 1.63
37 0.372 0.245 0.233- 2 1.64 4 1.65
38 0.385 0.237 0.645- 135 1.47 5 1.72
39 0.132 0.247 0.544- 1 1.65 3 1.66
40 0.379 0.496 0.234- 11 1.66 4 1.66
41 0.384 0.510 0.646- 134 1.48 5 1.71
42 0.457 0.373 0.584- 5 1.61 21 1.62
43 0.175 0.387 0.233- 117 0.97 4 1.65
44 0.228 0.372 0.605- 5 1.63 3 1.65
45 0.255 0.118 0.288- 2 1.63 6 1.64
46 0.007 0.123 0.284- 20 1.63 6 1.64
47 0.122 0.997 0.339- 6 1.63 17 1.64
48 0.371 0.250 0.443- 7 1.64 9 1.64
49 0.127 0.246 0.339- 6 1.63 8 1.65
50 0.371 0.500 0.443- 9 1.63 16 1.63
51 0.499 0.375 0.392- 25 1.63 9 1.64
52 0.248 0.377 0.390- 9 1.63 8 1.64
53 0.247 0.118 0.493- 1 1.62 7 1.63
54 0.997 0.123 0.494- 24 1.62 1 1.63
55 0.135 0.497 0.543- 10 1.65 3 1.65
56 0.375 0.746 0.232- 13 1.64 11 1.65
57 0.386 0.736 0.646- 134 1.50 14 1.71
58 0.122 0.749 0.548- 12 1.62 10 1.64
59 0.379 0.996 0.232- 2 1.66 13 1.67
60 0.386 0.014 0.645- 135 1.49 14 1.72
61 0.498 0.875 0.597- 14 1.63 29 1.63
62 0.175 0.863 0.237- 118 0.97 13 1.65
63 0.242 0.874 0.602- 14 1.64 12 1.66
64 0.251 0.624 0.287- 11 1.63 15 1.64
65 1.000 0.622 0.285- 15 1.64 28 1.64
66 0.123 0.499 0.337- 15 1.63 8 1.63
67 0.382 0.750 0.441- 18 1.63 16 1.64
68 0.126 0.746 0.340- 17 1.65 15 1.65
69 0.394 0.000 0.445- 18 1.65 7 1.66
70 0.497 0.874 0.388- 34 1.63 18 1.63
71 0.247 0.885 0.394- 17 1.65 18 1.65
72 0.246 0.636 0.493- 16 1.63 10 1.64
73 0.996 0.622 0.496- 33 1.62 10 1.64
74 0.630 0.993 0.545- 29 1.64 19 1.69
75 0.878 0.248 0.235- 22 1.65 20 1.65
76 0.638 0.248 0.555- 21 1.64 19 1.65
77 0.864 0.500 0.233- 22 1.65 28 1.65
78 0.880 0.413 0.657- 129 0.91 116 1.45
79 0.995 0.369 0.596- 116 1.29 3 1.64
80 0.671 0.352 0.232- 119 0.98 22 1.65
81 0.659 0.385 0.623- 133 0.90 21 1.67
82 0.756 0.122 0.290- 20 1.62 23 1.64
83 0.506 0.121 0.284- 2 1.63 23 1.64
84 0.623 1.000 0.339- 23 1.63 34 1.63
85 0.874 0.249 0.442- 24 1.64 26 1.64
86 0.619 0.247 0.339- 23 1.63 25 1.64
87 0.875 0.500 0.441- 33 1.63 26 1.63
88 0.998 0.373 0.389- 26 1.63 8 1.63
89 0.748 0.374 0.390- 25 1.63 26 1.64
90 0.747 0.133 0.495- 24 1.65 19 1.65
91 0.496 0.143 0.500- 19 1.66 7 1.67
92 0.631 0.494 0.549- 21 1.62 27 1.64
93 0.872 0.748 0.234- 30 1.63 28 1.65
94 0.892 0.773 0.659- 130 1.05 31 1.63
95 0.627 0.744 0.548- 29 1.62 27 1.65
96 0.876 0.999 0.234- 20 1.66 30 1.67
97 0.862 0.005 0.654- 131 1.12 31 1.64
98 0.993 0.876 0.599- 31 1.64 12 1.66
99 0.672 0.865 0.237- 120 0.98 30 1.65
100 0.747 0.869 0.600- 31 1.64 29 1.64
101 0.751 0.622 0.289- 28 1.63 32 1.63
102 0.500 0.623 0.285- 11 1.63 32 1.63
103 0.619 0.498 0.339- 25 1.63 32 1.63
104 0.875 0.750 0.443- 35 1.64 33 1.64
105 0.623 0.747 0.339- 32 1.63 34 1.63
106 0.867 1.000 0.443- 35 1.64 24 1.65
107 0.998 0.877 0.391- 17 1.63 35 1.63
108 0.749 0.873 0.390- 35 1.63 34 1.64
109 0.746 0.620 0.493- 33 1.64 27 1.65
110 0.497 0.622 0.496- 27 1.65 16 1.65
111 0.332 0.363 0.167- 121 0.97 4 1.65
112 0.313 0.870 0.167- 122 0.97 13 1.65
113 0.832 0.362 0.167- 123 0.97 22 1.65
114 0.816 0.870 0.168- 124 0.97 30 1.65
115 0.991 0.566 0.620- 132 1.06 116 1.40
116 0.957 0.446 0.623- 79 1.29 115 1.40 78 1.45
117 0.118 0.323 0.227- 43 0.97
118 0.115 0.920 0.228- 62 0.97
119 0.614 0.417 0.228- 80 0.98
120 0.614 0.927 0.230- 99 0.98
121 0.317 0.435 0.151- 111 0.97
122 0.343 0.942 0.154- 112 0.97
123 0.845 0.437 0.154- 113 0.97
124 0.833 0.946 0.155- 114 0.97
125 0.248 0.125 0.624- 135 1.10
126 0.277 0.624 0.680- 134 1.10
127 0.247 0.625 0.625- 134 1.10
128 0.275 0.125 0.679- 135 1.11
129 0.858 0.479 0.671- 78 0.91
130 0.831 0.776 0.684- 94 1.05
131 0.833 0.082 0.635- 97 1.12
132 0.955 0.618 0.644- 115 1.06
133 0.727 0.409 0.636- 81 0.90
134 0.316 0.623 0.649- 126 1.10 127 1.10 41 1.48 57 1.50
135 0.316 0.127 0.648- 125 1.10 128 1.11 38 1.47 60 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 11.2000000000
C/A-ratio = 2.8928571429
Lattice vectors:
A1 = ( 11.2000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.2000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4064.2560
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
position of ions in fractional coordinates (direct lattice)
0.123964180 0.119175150 0.518868610
0.377402120 0.120627600 0.260054330
0.120857380 0.372935140 0.570500190
0.314327940 0.371853930 0.217347520
0.365181140 0.374068610 0.622537630
0.128109120 0.121825070 0.312675520
0.376499160 0.127841400 0.470196110
0.123866470 0.374369050 0.363894570
0.371571480 0.375992820 0.417011850
0.123630560 0.626840940 0.519862480
0.374320640 0.622421380 0.260096180
0.120356250 0.873997200 0.572581910
0.310881370 0.870811860 0.217924800
0.374022670 0.874296050 0.623432740
0.123973560 0.623867060 0.311887270
0.373463410 0.626377000 0.468579330
0.123992920 0.873820680 0.365831720
0.377152330 0.877052570 0.417143210
0.626507560 0.131348060 0.524543170
0.876718950 0.122650560 0.261670840
0.599253830 0.376712680 0.575784170
0.810676480 0.369310150 0.217696370
0.625912810 0.123578800 0.312688140
0.872689640 0.125975020 0.468943460
0.621524210 0.373822670 0.364719720
0.873943290 0.374431370 0.415685490
0.624058850 0.617474350 0.521750480
0.871845130 0.622968840 0.260750010
0.624785410 0.870240330 0.572541370
0.809273020 0.872468950 0.219136010
0.871279550 0.882709330 0.626595200
0.622840090 0.622881810 0.312561840
0.873564890 0.622668770 0.468453920
0.623998330 0.873293360 0.363944100
0.872674050 0.874393430 0.416858900
0.123740510 0.999297540 0.547388710
0.372300240 0.244539480 0.233123420
0.384937230 0.237401520 0.645467610
0.131505600 0.246803470 0.543882490
0.379438190 0.496106710 0.233579600
0.383828910 0.510237610 0.645597640
0.456582740 0.372900190 0.584028640
0.174960310 0.386634320 0.232824410
0.228407530 0.372470840 0.605328830
0.255215940 0.117650200 0.287523020
0.006845640 0.122591210 0.284296840
0.122377180 0.997325280 0.338513830
0.371373740 0.250113910 0.442648860
0.127398470 0.246490390 0.338550600
0.371064620 0.500236780 0.443257920
0.498736200 0.374918480 0.391861720
0.248358500 0.377445880 0.390340220
0.246674050 0.118297500 0.492625080
0.997258430 0.122773400 0.494161510
0.135081430 0.496948180 0.543361750
0.374681680 0.745626020 0.232396920
0.386387120 0.735988620 0.645577080
0.122164870 0.748662920 0.547808610
0.379298570 0.995939360 0.232485490
0.385842430 0.013761890 0.645133560
0.497598260 0.875046720 0.597077510
0.174896640 0.863363670 0.236991430
0.242052520 0.874169090 0.601634530
0.250953230 0.623968930 0.286573460
0.999996480 0.622319590 0.285093290
0.122950310 0.498543960 0.337451220
0.381834070 0.749980290 0.441491470
0.125879320 0.746454320 0.340294560
0.394394910 0.000060390 0.444803550
0.496777910 0.874012870 0.388388760
0.246594750 0.884855380 0.393680660
0.246146260 0.636034220 0.492566550
0.995732070 0.622130830 0.495508520
0.629534410 0.992683550 0.544966110
0.877603610 0.248277800 0.235090030
0.637900690 0.248422480 0.555169060
0.864495890 0.499734550 0.232704690
0.879817510 0.412745540 0.656689080
0.994674120 0.368946240 0.596396320
0.670627490 0.351988530 0.232069450
0.659403600 0.384814540 0.622804860
0.756453020 0.122024090 0.289631520
0.505748070 0.121073770 0.283901590
0.623234260 0.999532700 0.338805020
0.874336780 0.249370070 0.441943750
0.619344330 0.247491430 0.338929880
0.875359850 0.500160140 0.441244500
0.997508090 0.373163240 0.389096240
0.747625840 0.373631470 0.390010020
0.747148170 0.132809750 0.495397510
0.496035760 0.142981040 0.500332810
0.631079370 0.493902560 0.548563510
0.871736430 0.747959110 0.234053190
0.891527480 0.772574220 0.658927510
0.627052130 0.744175940 0.547815270
0.876181060 0.998937960 0.233676950
0.861584630 0.005319570 0.654344510
0.993005040 0.876175460 0.598606840
0.672426870 0.865268230 0.237423930
0.747163240 0.868541840 0.600303190
0.751247240 0.622069330 0.288679570
0.500400770 0.623262870 0.285108470
0.618887030 0.498163830 0.338636050
0.874562580 0.749729370 0.443121980
0.622590810 0.746594260 0.338991080
0.866618250 0.999520750 0.443163070
0.998225620 0.876899100 0.391191560
0.748548730 0.872526390 0.390359150
0.745563370 0.620128030 0.493041140
0.496800640 0.621843620 0.496276650
0.331563730 0.362903660 0.166884350
0.313148670 0.870376980 0.166957570
0.831633870 0.361799800 0.167254990
0.816345640 0.870306210 0.168124130
0.991107340 0.566006490 0.619522920
0.957231160 0.446168700 0.622742500
0.117860060 0.323495120 0.227051170
0.114613600 0.920416120 0.228364570
0.613724100 0.416901930 0.227573410
0.613954850 0.926748930 0.230465280
0.316530140 0.435407730 0.151364850
0.343408500 0.942101480 0.153889770
0.845407500 0.437445390 0.153633370
0.833034450 0.945541780 0.154503070
0.247872700 0.125277390 0.623512670
0.277035190 0.624350920 0.680023150
0.246977570 0.624602370 0.624602090
0.274961630 0.125096720 0.679135850
0.858239250 0.479048960 0.671400130
0.830807240 0.776147160 0.683669640
0.833190220 0.081748550 0.634544200
0.954526530 0.617947220 0.643941500
0.726929910 0.408943510 0.635600800
0.316133830 0.622854010 0.648882070
0.315771520 0.126608460 0.648070740
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.044642857 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044642857 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030864198 0.000000000 0.000000000 1.000000000
Length of vectors
0.044642857 0.044642857 0.030864198
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.044643 0.000000 0.000000 1.000000
0.000000 0.044643 0.000000 1.000000
0.044643 0.044643 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 392
number of dos NEDOS = 301 number of ions NIONS = 135
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 501760
max r-space proj IRMAX = 1410 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 56 NGY = 56 NGZ = 160
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 320
support grid NGXF= 112 NGYF= 112 NGZF= 320
ions per type = 35 80 1 17 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.42 a.u.
SYSTEM = No title
POSCAR = No title
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. 18.26 18.26 52.84*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
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= -0.287E-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 10.81 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 648.0000 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 = 0.64E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.11 203.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.887713 1.677535 10.721870 0.788035
Thomas-Fermi vector in A = 2.009048
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 68
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 : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04464286 0.00000000 0.00000000 0.250
0.00000000 0.04464286 0.00000000 0.250
0.04464286 0.04464286 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12396418 0.11917515 0.51886861
0.37740212 0.12062760 0.26005433
0.12085738 0.37293514 0.57050019
0.31432794 0.37185393 0.21734752
0.36518114 0.37406861 0.62253763
0.12810912 0.12182507 0.31267552
0.37649916 0.12784140 0.47019611
0.12386647 0.37436905 0.36389457
0.37157148 0.37599282 0.41701185
0.12363056 0.62684094 0.51986248
0.37432064 0.62242138 0.26009618
0.12035625 0.87399720 0.57258191
0.31088137 0.87081186 0.21792480
0.37402267 0.87429605 0.62343274
0.12397356 0.62386706 0.31188727
0.37346341 0.62637700 0.46857933
0.12399292 0.87382068 0.36583172
0.37715233 0.87705257 0.41714321
0.62650756 0.13134806 0.52454317
0.87671895 0.12265056 0.26167084
0.59925383 0.37671268 0.57578417
0.81067648 0.36931015 0.21769637
0.62591281 0.12357880 0.31268814
0.87268964 0.12597502 0.46894346
0.62152421 0.37382267 0.36471972
0.87394329 0.37443137 0.41568549
0.62405885 0.61747435 0.52175048
0.87184513 0.62296884 0.26075001
0.62478541 0.87024033 0.57254137
0.80927302 0.87246895 0.21913601
0.87127955 0.88270933 0.62659520
0.62284009 0.62288181 0.31256184
0.87356489 0.62266877 0.46845392
0.62399833 0.87329336 0.36394410
0.87267405 0.87439343 0.41685890
0.12374051 0.99929754 0.54738871
0.37230024 0.24453948 0.23312342
0.38493723 0.23740152 0.64546761
0.13150560 0.24680347 0.54388249
0.37943819 0.49610671 0.23357960
0.38382891 0.51023761 0.64559764
0.45658274 0.37290019 0.58402864
0.17496031 0.38663432 0.23282441
0.22840753 0.37247084 0.60532883
0.25521594 0.11765020 0.28752302
0.00684564 0.12259121 0.28429684
0.12237718 0.99732528 0.33851383
0.37137374 0.25011391 0.44264886
0.12739847 0.24649039 0.33855060
0.37106462 0.50023678 0.44325792
0.49873620 0.37491848 0.39186172
0.24835850 0.37744588 0.39034022
0.24667405 0.11829750 0.49262508
0.99725843 0.12277340 0.49416151
0.13508143 0.49694818 0.54336175
0.37468168 0.74562602 0.23239692
0.38638712 0.73598862 0.64557708
0.12216487 0.74866292 0.54780861
0.37929857 0.99593936 0.23248549
0.38584243 0.01376189 0.64513356
0.49759826 0.87504672 0.59707751
0.17489664 0.86336367 0.23699143
0.24205252 0.87416909 0.60163453
0.25095323 0.62396893 0.28657346
0.99999648 0.62231959 0.28509329
0.12295031 0.49854396 0.33745122
0.38183407 0.74998029 0.44149147
0.12587932 0.74645432 0.34029456
0.39439491 0.00006039 0.44480355
0.49677791 0.87401287 0.38838876
0.24659475 0.88485538 0.39368066
0.24614626 0.63603422 0.49256655
0.99573207 0.62213083 0.49550852
0.62953441 0.99268355 0.54496611
0.87760361 0.24827780 0.23509003
0.63790069 0.24842248 0.55516906
0.86449589 0.49973455 0.23270469
0.87981751 0.41274554 0.65668908
0.99467412 0.36894624 0.59639632
0.67062749 0.35198853 0.23206945
0.65940360 0.38481454 0.62280486
0.75645302 0.12202409 0.28963152
0.50574807 0.12107377 0.28390159
0.62323426 0.99953270 0.33880502
0.87433678 0.24937007 0.44194375
0.61934433 0.24749143 0.33892988
0.87535985 0.50016014 0.44124450
0.99750809 0.37316324 0.38909624
0.74762584 0.37363147 0.39001002
0.74714817 0.13280975 0.49539751
0.49603576 0.14298104 0.50033281
0.63107937 0.49390256 0.54856351
0.87173643 0.74795911 0.23405319
0.89152748 0.77257422 0.65892751
0.62705213 0.74417594 0.54781527
0.87618106 0.99893796 0.23367695
0.86158463 0.00531957 0.65434451
0.99300504 0.87617546 0.59860684
0.67242687 0.86526823 0.23742393
0.74716324 0.86854184 0.60030319
0.75124724 0.62206933 0.28867957
0.50040077 0.62326287 0.28510847
0.61888703 0.49816383 0.33863605
0.87456258 0.74972937 0.44312198
0.62259081 0.74659426 0.33899108
0.86661825 0.99952075 0.44316307
0.99822562 0.87689910 0.39119156
0.74854873 0.87252639 0.39035915
0.74556337 0.62012803 0.49304114
0.49680064 0.62184362 0.49627665
0.33156373 0.36290366 0.16688435
0.31314867 0.87037698 0.16695757
0.83163387 0.36179980 0.16725499
0.81634564 0.87030621 0.16812413
0.99110734 0.56600649 0.61952292
0.95723116 0.44616870 0.62274250
0.11786006 0.32349512 0.22705117
0.11461360 0.92041612 0.22836457
0.61372410 0.41690193 0.22757341
0.61395485 0.92674893 0.23046528
0.31653014 0.43540773 0.15136485
0.34340850 0.94210148 0.15388977
0.84540750 0.43744539 0.15363337
0.83303445 0.94554178 0.15450307
0.24787270 0.12527739 0.62351267
0.27703519 0.62435092 0.68002315
0.24697757 0.62460237 0.62460209
0.27496163 0.12509672 0.67913585
0.85823925 0.47904896 0.67140013
0.83080724 0.77614716 0.68366964
0.83319022 0.08174855 0.63454420
0.95452653 0.61794722 0.64394150
0.72692991 0.40894351 0.63560080
0.31613383 0.62285401 0.64888207
0.31577152 0.12660846 0.64807074
position of ions in cartesian coordinates (Angst):
1.38839882 1.33476168 16.81134296
4.22690374 1.35102912 8.42576029
1.35360266 4.17687357 18.48420616
3.52047293 4.16476402 7.04205965
4.09002877 4.18956843 20.17021921
1.43482214 1.36444078 10.13068685
4.21679059 1.43182368 15.23435396
1.38730446 4.19293336 11.79018407
4.16160058 4.21111958 13.51118394
1.38466227 7.02061853 16.84354435
4.19239117 6.97111946 8.42711623
1.34799000 9.78876864 18.55165388
3.48187134 9.75309283 7.06076352
4.18905390 9.79211576 20.19922078
1.38850387 6.98731107 10.10514755
4.18279019 7.01542240 15.18197029
1.38872070 9.78679162 11.85294773
4.22410610 9.82298878 13.51544000
7.01688467 1.47109827 16.99519871
9.81925224 1.37368627 8.47813522
6.71164290 4.21918202 18.65540711
9.07957658 4.13627368 7.05336239
7.01022347 1.38408256 10.13109574
9.77412397 1.41092022 15.19376810
6.96107115 4.18681390 11.81691893
9.78816485 4.19363134 13.46820988
6.98945912 6.91571272 16.90471555
9.76466546 6.97725101 8.44830032
6.99759659 9.74669170 18.55034039
9.06385782 9.77165224 7.10000672
9.75833096 9.88634450 20.30168448
6.97580901 6.97627627 10.12700362
9.78392677 6.97389022 15.17790701
6.98878130 9.78088563 11.79178884
9.77394936 9.79320642 13.50622836
1.38589371 11.19213245 17.73539420
4.16976269 2.73884218 7.55319881
4.31129698 2.65889702 20.91315056
1.47286272 2.76419886 17.62179268
4.24970773 5.55639515 7.56797904
4.29888379 5.71466123 20.91736354
5.11372669 4.17648213 18.92252794
1.95955547 4.33030438 7.54351088
2.55816434 4.17167341 19.61265409
2.85841853 1.31768224 9.31574585
0.07667117 1.37302155 9.21121762
1.37062442 11.17004314 10.96784809
4.15938589 2.80127579 14.34182306
1.42686286 2.76069237 10.96903944
4.15592374 5.60265194 14.36155661
5.58584544 4.19908698 12.69631973
2.78161520 4.22739386 12.64702313
2.76274936 1.32493200 15.96105259
11.16929442 1.37506208 16.01083292
1.51291202 5.56581962 17.60492070
4.19643482 8.35101142 7.52966021
4.32753574 8.24307254 20.91669739
1.36824654 8.38502470 17.74899896
4.24814398 11.15452083 7.53252988
4.32143522 0.15413317 20.90232734
5.57310051 9.80052326 19.34531132
1.95884237 9.66967310 7.67852233
2.71098822 9.79069381 19.49295877
2.81067618 6.98845202 9.28498010
11.19996058 6.96997941 9.23702260
1.37704347 5.58369235 10.93341953
4.27654158 8.39977925 14.30432363
1.40984838 8.36028838 11.02554374
4.41722299 0.00067637 14.41163502
5.56391259 9.78894414 12.58379582
2.76186120 9.91038026 12.75525338
2.75683811 7.12358326 15.95915622
11.15219918 6.96786530 16.05447605
7.05078539 11.11805576 17.65690196
9.82916043 2.78071136 7.61691697
7.14448773 2.78233178 17.98747754
9.68235397 5.59702696 7.53963196
9.85395611 4.62275005 21.27672619
11.14035014 4.13219789 19.32324077
7.51102789 3.94227154 7.51905018
7.38532032 4.30992285 20.17887746
8.47227382 1.36666981 9.38406125
5.66437838 1.35602622 9.19841152
6.98022371 11.19476624 10.97728265
9.79257194 2.79294478 14.31897750
6.93665650 2.77190402 10.98132811
9.80403032 5.60179357 14.29632180
11.17209061 4.17942829 12.60671818
8.37340941 4.18467246 12.63632465
8.36805950 1.48746920 16.05087932
5.55560051 1.60138765 16.21078304
7.06808894 5.53170867 17.77345772
9.76344802 8.37714203 7.58332336
9.98510778 8.65283126 21.34925132
7.02298386 8.33477053 17.74921475
9.81322787 11.18810515 7.57113318
9.64974786 0.05957918 21.20076212
11.12165645 9.81316515 19.39486162
7.53118094 9.69100418 7.69253533
8.36822829 9.72766861 19.44982336
8.41396909 6.96717650 9.35321807
5.60448862 6.98054414 9.23751443
6.93153474 5.57943490 10.97180802
9.79510090 8.39696894 14.35715215
6.97301707 8.36185571 10.98331099
9.70612440 11.19463240 14.35848347
11.18012694 9.82126992 12.67460654
8.38374578 9.77229557 12.64763646
8.35030974 6.94543394 15.97453294
5.56416717 6.96464854 16.07936346
3.71351378 4.06452099 5.40705294
3.50726510 9.74822218 5.40942527
9.31429934 4.05215776 5.41906168
9.14307117 9.74742955 5.44722181
11.10040221 6.33927269 20.07254261
10.72098899 4.99708944 20.17685700
1.32003267 3.62314534 7.35645791
1.28367232 10.30866054 7.39901207
6.87370992 4.66930162 7.37337848
6.87629432 10.37958802 7.46707507
3.54513757 4.87656658 4.90422114
3.84617520 10.55153658 4.98602855
9.46856400 4.89938837 4.97772119
9.32998584 10.59006794 5.00589947
2.77617424 1.40310677 20.20181051
3.10279413 6.99273030 22.03275006
2.76614878 6.99554654 20.23710772
3.07957026 1.40108326 22.00400154
9.61227960 5.36534835 21.75336421
9.30504109 8.69284819 22.15089634
9.33173046 0.91558376 20.55923208
10.69069714 6.92100886 20.86370460
8.14161499 4.58016731 20.59346592
3.54069890 6.97596491 21.02377907
3.53664102 1.41801475 20.99749198
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 73817
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 73840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 73840
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 73844
maximum and minimum number of plane-waves per node : 73844 73817
maximum number of plane-waves: 73844
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 52
IXMIN= -18 IYMIN= -18 IZMIN= -52
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 210 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 650558. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13851. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =105
(NGX =112 NGY =112 NGZ =320)
gives a total of 143745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 648.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 1010 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.111
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.5525034E+04 (-0.2532636E+05)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -209852.20762371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1982.57898744
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.00697347
eigenvalues EBANDS = -2871.20290414
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5525.03393931 eV
energy without entropy = 5525.02696584 energy(sigma->0) = 5525.03161482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.5699220E+04 (-0.5564168E+04)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -209852.20762371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1982.57898744
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02283523
eigenvalues EBANDS = -8570.43827510
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.18556989 eV
energy without entropy = -174.20840511 energy(sigma->0) = -174.19318163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.9088059E+03 (-0.9050868E+03)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -209852.20762371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1982.57898744
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02525272
eigenvalues EBANDS = -9479.24663038
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1082.99150767 eV
energy without entropy = -1083.01676039 energy(sigma->0) = -1082.99992525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.2667908E+02 (-0.2658856E+02)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -209852.20762371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1982.57898744
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02532945
eigenvalues EBANDS = -9505.92578394
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1109.67058451 eV
energy without entropy = -1109.69591395 energy(sigma->0) = -1109.67902766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.8469494E+00 (-0.8459576E+00)
number of electron 647.9999894 magnetization
augmentation part 60.1391643 magnetization
Broyden mixing:
rms(total) = 0.85538E+01 rms(broyden)= 0.85483E+01
rms(prec ) = 0.87362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -209852.20762371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1982.57898744
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02530961
eigenvalues EBANDS = -9506.77271345
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.51753386 eV
energy without entropy = -1110.54284347 energy(sigma->0) = -1110.52597039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.1280763E+03 (-0.5640795E+02)
number of electron 647.9999926 magnetization
augmentation part 49.0194092 magnetization
Broyden mixing:
rms(total) = 0.38780E+01 rms(broyden)= 0.38756E+01
rms(prec ) = 0.38977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -211442.75694385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2078.75820573
PAW double counting = 51582.84192699 -51137.89402837
entropy T*S EENTRO = 0.01860456
eigenvalues EBANDS = -7857.83074401
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.44126930 eV
energy without entropy = -982.45987386 energy(sigma->0) = -982.44747082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.1203254E+01 (-0.1648699E+01)
number of electron 647.9999926 magnetization
augmentation part 48.2710984 magnetization
Broyden mixing:
rms(total) = 0.15470E+01 rms(broyden)= 0.15468E+01
rms(prec ) = 0.15647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
1.2644 1.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -211700.37237327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2091.04635498
PAW double counting = 71713.80627819 -71268.67627773
entropy T*S EENTRO = 0.01898777
eigenvalues EBANDS = -7611.48269441
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.23801483 eV
energy without entropy = -981.25700259 energy(sigma->0) = -981.24434408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.6879811E+00 (-0.1203822E+00)
number of electron 647.9999925 magnetization
augmentation part 48.4514540 magnetization
Broyden mixing:
rms(total) = 0.63519E+00 rms(broyden)= 0.63517E+00
rms(prec ) = 0.64644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
1.0882 1.0882 2.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -211843.67548768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.16345792
PAW double counting = 81993.43760466 -81548.56188962
entropy T*S EENTRO = 0.01993105
eigenvalues EBANDS = -7472.35535976
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.55003377 eV
energy without entropy = -980.56996483 energy(sigma->0) = -980.55667746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.1657872E+00 (-0.5498085E-01)
number of electron 647.9999925 magnetization
augmentation part 48.3539874 magnetization
Broyden mixing:
rms(total) = 0.10508E+00 rms(broyden)= 0.10505E+00
rms(prec ) = 0.11179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.4864 1.0298 1.0298 1.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212023.80769200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2103.35495373
PAW double counting = 89894.65984561 -89450.48348179
entropy T*S EENTRO = 0.02022464
eigenvalues EBANDS = -7298.54980640
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.38424655 eV
energy without entropy = -980.40447119 energy(sigma->0) = -980.39098810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.5308526E-02 (-0.6487152E-02)
number of electron 647.9999925 magnetization
augmentation part 48.3026937 magnetization
Broyden mixing:
rms(total) = 0.61818E-01 rms(broyden)= 0.61794E-01
rms(prec ) = 0.67561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
2.5294 1.8859 1.0321 1.0321 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212065.91942833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.14771661
PAW double counting = 89300.93460681 -88856.69576938
entropy T*S EENTRO = 0.01994404
eigenvalues EBANDS = -7257.29833448
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.38955508 eV
energy without entropy = -980.40949912 energy(sigma->0) = -980.39620309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1683397E-02 (-0.1366388E-02)
number of electron 647.9999925 magnetization
augmentation part 48.3190621 magnetization
Broyden mixing:
rms(total) = 0.26509E-01 rms(broyden)= 0.26502E-01
rms(prec ) = 0.33221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
2.5028 2.2208 1.0248 1.0248 1.0842 1.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212094.70492385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.37017375
PAW double counting = 88911.59153557 -88467.19820040
entropy T*S EENTRO = 0.01995134
eigenvalues EBANDS = -7228.88811774
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.38787168 eV
energy without entropy = -980.40782302 energy(sigma->0) = -980.39452213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.5156977E-03 (-0.5765314E-03)
number of electron 647.9999925 magnetization
augmentation part 48.3160336 magnetization
Broyden mixing:
rms(total) = 0.13332E-01 rms(broyden)= 0.13322E-01
rms(prec ) = 0.19921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.9922 2.4814 1.1960 1.1960 0.9503 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212118.88120676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.55653096
PAW double counting = 88708.58225921 -88264.13381829
entropy T*S EENTRO = 0.02002684
eigenvalues EBANDS = -7204.95285760
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.38735598 eV
energy without entropy = -980.40738282 energy(sigma->0) = -980.39403160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.1898093E-02 (-0.3198389E-03)
number of electron 647.9999925 magnetization
augmentation part 48.3186485 magnetization
Broyden mixing:
rms(total) = 0.11466E-01 rms(broyden)= 0.11461E-01
rms(prec ) = 0.15070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
3.0255 2.5433 1.7618 1.1170 1.1170 0.9162 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212145.22044753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.70006140
PAW double counting = 88595.11152294 -88150.59536125
entropy T*S EENTRO = 0.01997992
eigenvalues EBANDS = -7178.82671921
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.38925408 eV
energy without entropy = -980.40923400 energy(sigma->0) = -980.39591405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.4129617E-02 (-0.2862032E-03)
number of electron 647.9999925 magnetization
augmentation part 48.3160507 magnetization
Broyden mixing:
rms(total) = 0.70336E-02 rms(broyden)= 0.70267E-02
rms(prec ) = 0.96014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
3.1971 2.6374 2.1858 1.0704 1.0704 1.0674 1.0674 0.9554 0.6506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212161.74432211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.74060269
PAW double counting = 88660.33324319 -88215.81587208
entropy T*S EENTRO = 0.01993177
eigenvalues EBANDS = -7162.34867681
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.39338369 eV
energy without entropy = -980.41331546 energy(sigma->0) = -980.40002762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.3828215E-02 (-0.7048704E-04)
number of electron 647.9999925 magnetization
augmentation part 48.3139637 magnetization
Broyden mixing:
rms(total) = 0.37985E-02 rms(broyden)= 0.37951E-02
rms(prec ) = 0.55614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
4.5682 2.7593 2.4013 1.0922 1.0922 1.1442 1.1442 0.9876 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212175.51270396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.77505787
PAW double counting = 88706.88072463 -88262.36214125
entropy T*S EENTRO = 0.01992204
eigenvalues EBANDS = -7148.61978089
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.39721191 eV
energy without entropy = -980.41713394 energy(sigma->0) = -980.40385259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.2960423E-02 (-0.6378390E-04)
number of electron 647.9999925 magnetization
augmentation part 48.3135375 magnetization
Broyden mixing:
rms(total) = 0.30458E-02 rms(broyden)= 0.30429E-02
rms(prec ) = 0.36889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
5.5125 2.7873 2.4416 1.6709 1.0505 1.0505 1.0695 1.0695 1.0507 0.9314
0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212187.20276119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.79142228
PAW double counting = 88721.14960920 -88276.62903400
entropy T*S EENTRO = 0.01989905
eigenvalues EBANDS = -7136.95101732
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.40017233 eV
energy without entropy = -980.42007138 energy(sigma->0) = -980.40680535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1754994E-02 (-0.3520248E-04)
number of electron 647.9999925 magnetization
augmentation part 48.3144261 magnetization
Broyden mixing:
rms(total) = 0.25615E-02 rms(broyden)= 0.25600E-02
rms(prec ) = 0.28520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
5.5134 2.8086 2.4263 1.7359 1.0954 1.0954 1.0842 1.0842 1.1081 0.9226
0.7643 0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212191.70151219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.78253069
PAW double counting = 88711.43780475 -88266.91876571
entropy T*S EENTRO = 0.01987338
eigenvalues EBANDS = -7132.44356791
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.40192733 eV
energy without entropy = -980.42180071 energy(sigma->0) = -980.40855179
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----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.5031318E-03 (-0.3160981E-05)
number of electron 647.9999925 magnetization
augmentation part 48.3144715 magnetization
Broyden mixing:
rms(total) = 0.21489E-02 rms(broyden)= 0.21488E-02
rms(prec ) = 0.23961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7913
6.3732 2.8883 2.6386 2.1760 1.1110 1.1110 1.1226 1.1226 0.9729 0.9335
0.9335 0.9517 0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176669.33793577
-Hartree energ DENC = -212192.50821858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2104.77970632
PAW double counting = 88707.67031595 -88263.15226009
entropy T*S EENTRO = 0.01986468
eigenvalues EBANDS = -7131.63354840
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.40243046 eV
energy without entropy = -980.42229514 energy(sigma->0) = -980.40905202
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----------------------------------------- Iteration 1( 19) ---------------------------------------