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 23:27:23
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 0.130 0.114 0.520- 39 1.60 53 1.65 36 1.67 54 1.69
2 0.379 0.122 0.260- 83 1.64 37 1.65 45 1.66 59 1.66
3 0.112 0.360 0.569- 55 1.68 39 1.70 44 1.74 79 1.75
4 0.316 0.374 0.217- 111 1.64 43 1.64 37 1.65 40 1.66
5 0.354 0.372 0.621- 44 1.55 42 1.67 38 1.72 41 1.73
6 0.130 0.121 0.313- 47 1.62 49 1.63 46 1.64 45 1.64
7 0.376 0.124 0.468- 53 1.64 48 1.65 69 1.71 91 1.73
8 0.123 0.376 0.362- 52 1.61 66 1.63 88 1.63 49 1.65
9 0.370 0.373 0.416- 48 1.63 50 1.65 51 1.65 52 1.65
10 0.121 0.614 0.523- 55 1.55 72 1.65 58 1.66 73 1.69
11 0.376 0.624 0.260- 102 1.64 64 1.65 56 1.66 40 1.66
12 0.120 0.868 0.575- 36 1.60 58 1.65 98 1.66 63 1.68
13 0.312 0.873 0.218- 112 1.64 62 1.64 56 1.64 59 1.67
14 0.379 0.873 0.622- 63 1.62 61 1.62 60 1.72 57 1.73
15 0.126 0.630 0.313- 66 1.63 64 1.64 65 1.64 68 1.64
16 0.369 0.622 0.469- 50 1.62 72 1.63 67 1.64 110 1.70
17 0.126 0.876 0.368- 71 1.62 68 1.64 47 1.64 107 1.64
18 0.381 0.872 0.418- 67 1.63 69 1.66 70 1.67 71 1.68
19 0.621 0.133 0.525- 91 1.63 76 1.64 90 1.65 74 1.66
20 0.878 0.126 0.262- 82 1.64 96 1.65 46 1.65 75 1.66
21 0.582 0.377 0.572- 42 1.60 76 1.62 92 1.63 81 1.85
22 0.810 0.374 0.217- 80 1.64 113 1.65 77 1.65 75 1.66
23 0.627 0.125 0.314- 86 1.61 84 1.63 83 1.65 82 1.65
24 0.874 0.130 0.472- 54 1.59 85 1.64 90 1.68 106 1.68
25 0.622 0.374 0.365- 51 1.62 103 1.62 89 1.63 86 1.63
26 0.874 0.375 0.415- 89 1.62 88 1.64 85 1.65 87 1.67
27 0.620 0.623 0.522- 95 1.58 110 1.59 92 1.62 109 1.63
28 0.876 0.625 0.260- 101 1.63 65 1.64 93 1.65 77 1.66
29 0.623 0.874 0.571- 61 1.58 74 1.63 95 1.65 100 1.66
30 0.811 0.877 0.219- 114 1.64 99 1.64 93 1.64 96 1.67
31 0.867 0.887 0.629- 94 1.56 98 1.70 100 1.70 97 1.74
32 0.627 0.620 0.312- 105 1.63 103 1.63 101 1.63 102 1.65
33 0.871 0.622 0.470- 73 1.60 87 1.63 104 1.65 109 1.66
34 0.628 0.871 0.362- 105 1.62 84 1.64 108 1.65 70 1.66
35 0.872 0.878 0.418- 108 1.63 107 1.64 106 1.65 104 1.66
36 0.119 0.991 0.550- 12 1.60 1 1.67
37 0.375 0.247 0.233- 2 1.65 4 1.65
38 0.390 0.234 0.641- 135 1.51 5 1.72
39 0.158 0.237 0.543- 1 1.60 3 1.70
40 0.381 0.499 0.232- 4 1.66 11 1.66
41 0.391 0.513 0.640- 134 1.49 5 1.73
42 0.442 0.369 0.579- 21 1.60 5 1.67
43 0.178 0.389 0.233- 117 0.97 4 1.64
44 0.223 0.374 0.607- 5 1.55 3 1.74
45 0.255 0.118 0.287- 6 1.64 2 1.66
46 0.009 0.122 0.285- 6 1.64 20 1.65
47 0.128 1.000 0.341- 6 1.62 17 1.64
48 0.356 0.248 0.441- 9 1.63 7 1.65
49 0.126 0.249 0.337- 6 1.63 8 1.65
50 0.368 0.501 0.442- 16 1.62 9 1.65
51 0.501 0.370 0.393- 25 1.62 9 1.65
52 0.247 0.378 0.388- 8 1.61 9 1.65
53 0.248 0.093 0.491- 7 1.64 1 1.65
54 0.998 0.121 0.495- 24 1.59 1 1.69
55 0.127 0.492 0.545- 10 1.55 3 1.68
56 0.377 0.749 0.233- 13 1.64 11 1.66
57 0.390 0.733 0.644- 134 1.47 14 1.73
58 0.122 0.741 0.549- 12 1.65 10 1.66
59 0.383 0.998 0.232- 2 1.66 13 1.67
60 0.386 0.013 0.644- 135 1.48 14 1.72
61 0.507 0.875 0.599- 29 1.58 14 1.62
62 0.177 0.866 0.237- 118 0.97 13 1.64
63 0.247 0.869 0.602- 14 1.62 12 1.68
64 0.252 0.626 0.287- 15 1.64 11 1.65
65 0.005 0.623 0.285- 15 1.64 28 1.64
66 0.124 0.503 0.338- 15 1.63 8 1.63
67 0.376 0.751 0.445- 18 1.63 16 1.64
68 0.126 0.751 0.341- 17 1.64 15 1.64
69 0.415 0.998 0.442- 18 1.66 7 1.71
70 0.498 0.851 0.386- 34 1.66 18 1.67
71 0.244 0.882 0.397- 17 1.62 18 1.68
72 0.242 0.624 0.494- 16 1.63 10 1.65
73 0.992 0.624 0.496- 33 1.60 10 1.69
74 0.617 0.992 0.541- 29 1.63 19 1.66
75 0.876 0.252 0.235- 20 1.66 22 1.66
76 0.628 0.247 0.557- 21 1.62 19 1.64
77 0.867 0.504 0.231- 22 1.65 28 1.66
78 0.934 0.367 0.665- 116 1.49
79 0.976 0.343 0.595- 116 1.24 3 1.75
80 0.670 0.357 0.230- 119 0.98 22 1.64
81 0.641 0.404 0.624- 21 1.85
82 0.758 0.123 0.291- 20 1.64 23 1.65
83 0.508 0.123 0.284- 2 1.64 23 1.65
84 0.620 0.002 0.340- 23 1.63 34 1.64
85 0.878 0.251 0.443- 24 1.64 26 1.65
86 0.622 0.249 0.339- 23 1.61 25 1.63
87 0.876 0.503 0.441- 33 1.63 26 1.67
88 0.998 0.375 0.388- 8 1.63 26 1.64
89 0.747 0.373 0.391- 26 1.62 25 1.63
90 0.749 0.146 0.500- 19 1.65 24 1.68
91 0.500 0.154 0.498- 19 1.63 7 1.73
92 0.620 0.499 0.548- 27 1.62 21 1.63
93 0.875 0.754 0.235- 30 1.64 28 1.65
94 0.879 0.780 0.660- 130 1.15 31 1.56
95 0.627 0.744 0.547- 27 1.58 29 1.65
96 0.878 0.003 0.233- 20 1.65 30 1.67
97 0.857 0.015 0.660- 31 1.74
98 0.992 0.867 0.601- 12 1.66 31 1.70
99 0.675 0.870 0.238- 120 0.97 30 1.64
100 0.753 0.883 0.595- 29 1.66 31 1.70
101 0.754 0.617 0.288- 28 1.63 32 1.63
102 0.504 0.621 0.285- 11 1.64 32 1.65
103 0.620 0.498 0.340- 25 1.62 32 1.63
104 0.869 0.752 0.445- 33 1.65 35 1.66
105 0.636 0.749 0.335- 34 1.62 32 1.63
106 0.859 0.999 0.447- 35 1.65 24 1.68
107 0.003 0.882 0.395- 17 1.64 35 1.64
108 0.752 0.875 0.390- 35 1.63 34 1.65
109 0.742 0.613 0.495- 27 1.63 33 1.66
110 0.499 0.620 0.496- 27 1.59 16 1.70
111 0.332 0.366 0.166- 121 0.98 4 1.64
112 0.315 0.873 0.167- 122 0.98 13 1.64
113 0.832 0.372 0.166- 123 0.98 22 1.65
114 0.819 0.873 0.169- 124 0.98 30 1.64
115 0.916 0.528 0.626- 132 1.02 116 1.36
116 0.956 0.414 0.623- 79 1.24 115 1.36 78 1.49
117 0.121 0.326 0.227- 43 0.97
118 0.116 0.922 0.228- 62 0.97
119 0.613 0.423 0.228- 80 0.98
120 0.616 0.929 0.230- 99 0.97
121 0.317 0.440 0.151- 111 0.98
122 0.345 0.945 0.154- 112 0.98
123 0.846 0.451 0.154- 113 0.98
124 0.835 0.949 0.155- 114 0.98
125 0.239 0.119 0.623- 135 1.12
126 0.285 0.619 0.678- 134 1.12
127 0.244 0.630 0.622- 134 1.14
128 0.281 0.126 0.679- 135 1.13
129 0.964 0.464 0.688-
130 0.845 0.805 0.692- 94 1.15
131 0.861 0.098 0.624-
132 0.854 0.559 0.647- 115 1.02
133 0.709 0.507 0.618-
134 0.319 0.623 0.646- 126 1.12 127 1.14 57 1.47 41 1.49
135 0.314 0.123 0.646- 125 1.12 128 1.13 60 1.48 38 1.51
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)
0.130025820 0.113784100 0.520217900
0.379313870 0.122302840 0.259773230
0.111981960 0.359906430 0.569323060
0.316144580 0.374484090 0.216595210
0.354475100 0.372378540 0.620950930
0.129567590 0.120962240 0.313417320
0.376114330 0.124391470 0.468193890
0.123341480 0.376244820 0.362437070
0.369943340 0.373473260 0.416080130
0.120959640 0.613725040 0.522655160
0.376353760 0.624178670 0.260016330
0.119721670 0.867985550 0.574525580
0.312448730 0.873403180 0.217608590
0.379182890 0.872561280 0.621850120
0.126366940 0.629518930 0.312810980
0.368994790 0.621954410 0.469089430
0.125717760 0.875932460 0.367636650
0.381070840 0.872302430 0.417510820
0.621166290 0.132702160 0.524992090
0.877716920 0.126370100 0.261558830
0.582471670 0.376951860 0.571578000
0.809727040 0.374418720 0.216593130
0.626849890 0.125275440 0.313761110
0.873953250 0.130268480 0.471740960
0.621925330 0.373707270 0.365280050
0.873863430 0.374607870 0.415195610
0.619835440 0.622777410 0.521794970
0.876031330 0.625300550 0.260450060
0.622805340 0.874413390 0.570644870
0.810973050 0.877045460 0.219145060
0.867177590 0.887069490 0.629461080
0.627234480 0.620482440 0.312468110
0.871156140 0.622416690 0.469597650
0.627632740 0.870596800 0.362292160
0.872401690 0.877778890 0.418153470
0.119453630 0.991495660 0.549510900
0.374918220 0.247304050 0.232783420
0.389506710 0.233753960 0.640734990
0.157877230 0.237219080 0.542937470
0.381457760 0.499364940 0.232288420
0.391325340 0.512816850 0.639549310
0.442004600 0.369492810 0.579262980
0.178101470 0.389014020 0.232936490
0.222503870 0.374242750 0.606694100
0.255059300 0.118009320 0.287412690
0.009401530 0.122439830 0.284661810
0.128055610 0.999735210 0.340631540
0.355933210 0.248149370 0.441473600
0.125864130 0.248601440 0.337260540
0.367619130 0.500597480 0.441687530
0.500890120 0.369771820 0.392578100
0.247462640 0.378256250 0.387632210
0.248343490 0.093279790 0.490710050
0.998031180 0.121202220 0.495058820
0.127425440 0.491886540 0.545432760
0.377314010 0.749453870 0.232741850
0.390477470 0.732500810 0.643722610
0.121917680 0.740991970 0.548779290
0.382866270 0.998138700 0.231810590
0.385638470 0.012577970 0.643549990
0.507361170 0.874540340 0.598580530
0.177374180 0.866363750 0.237067010
0.247068320 0.868770980 0.601761450
0.252420830 0.626286210 0.287379200
0.004607020 0.623346580 0.284915070
0.123790640 0.502900550 0.337619860
0.375505120 0.751394000 0.445340470
0.125607640 0.751475310 0.340987890
0.415214760 0.997807330 0.442163880
0.498271290 0.851389950 0.386262630
0.243736810 0.882193300 0.396621850
0.242079080 0.623919760 0.493898650
0.991765550 0.624312690 0.496159040
0.616798080 0.992025240 0.541104110
0.875882070 0.252293350 0.234543970
0.627630930 0.246944950 0.556683810
0.867216980 0.503531660 0.231436210
0.934288160 0.367468510 0.665437270
0.975614940 0.342602700 0.594797000
0.669742000 0.356806170 0.230358300
0.640599480 0.404329330 0.624028620
0.758239330 0.122789990 0.290551310
0.508137940 0.122862120 0.283651020
0.619682360 0.001691230 0.340024010
0.878396970 0.250538450 0.442815900
0.621821540 0.249283940 0.338907020
0.876281410 0.502750720 0.441271540
0.998286710 0.374640900 0.388334790
0.746713130 0.373247580 0.391104660
0.748649250 0.145854550 0.499859190
0.499692190 0.153954030 0.498291630
0.620400780 0.499064750 0.547788110
0.875137840 0.753728230 0.235233230
0.878647150 0.779673650 0.659698970
0.627157140 0.743523510 0.547059300
0.877997120 0.003409570 0.233305130
0.856682780 0.014840040 0.659821130
0.992225540 0.867337870 0.600639280
0.674996250 0.869983360 0.237588970
0.753360590 0.883434140 0.594624720
0.754392030 0.616560280 0.287755070
0.504034360 0.621103960 0.284663330
0.619729980 0.498270670 0.339613160
0.869085350 0.751512710 0.445039520
0.636082620 0.749460020 0.335269450
0.858911510 0.999403000 0.446678900
0.002929820 0.882079970 0.395144670
0.752016880 0.875451760 0.389684170
0.741671130 0.613352440 0.494622230
0.499144870 0.619946520 0.496204240
0.332156520 0.365842940 0.166459900
0.314721300 0.872620680 0.167123430
0.831925020 0.371840240 0.166401350
0.819160860 0.873216560 0.168691230
0.915525660 0.528211320 0.626418420
0.955965960 0.414426360 0.623093960
0.121446310 0.325911170 0.226893020
0.115937060 0.922001660 0.228280490
0.613144620 0.423298170 0.227543430
0.615787720 0.929203470 0.229946050
0.316519880 0.440022390 0.151400680
0.345414240 0.944510450 0.153706520
0.845725670 0.451295970 0.154283480
0.835414550 0.948556840 0.154533250
0.239357940 0.119194450 0.623178310
0.285217320 0.618763230 0.678352860
0.243505230 0.630379780 0.622405310
0.280727490 0.126389790 0.679183110
0.964213230 0.464392730 0.687811030
0.844565420 0.805449700 0.691865890
0.860582150 0.098312820 0.623818290
0.853548690 0.559348700 0.646603690
0.709197380 0.507304010 0.617519270
0.318608160 0.623050620 0.645854280
0.313902950 0.122926330 0.646248730
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)
0.13002582 0.11378410 0.52021790
0.37931387 0.12230284 0.25977323
0.11198196 0.35990643 0.56932306
0.31614458 0.37448409 0.21659521
0.35447510 0.37237854 0.62095093
0.12956759 0.12096224 0.31341732
0.37611433 0.12439147 0.46819389
0.12334148 0.37624482 0.36243707
0.36994334 0.37347326 0.41608013
0.12095964 0.61372504 0.52265516
0.37635376 0.62417867 0.26001633
0.11972167 0.86798555 0.57452558
0.31244873 0.87340318 0.21760859
0.37918289 0.87256128 0.62185012
0.12636694 0.62951893 0.31281098
0.36899479 0.62195441 0.46908943
0.12571776 0.87593246 0.36763665
0.38107084 0.87230243 0.41751082
0.62116629 0.13270216 0.52499209
0.87771692 0.12637010 0.26155883
0.58247167 0.37695186 0.57157800
0.80972704 0.37441872 0.21659313
0.62684989 0.12527544 0.31376111
0.87395325 0.13026848 0.47174096
0.62192533 0.37370727 0.36528005
0.87386343 0.37460787 0.41519561
0.61983544 0.62277741 0.52179497
0.87603133 0.62530055 0.26045006
0.62280534 0.87441339 0.57064487
0.81097305 0.87704546 0.21914506
0.86717759 0.88706949 0.62946108
0.62723448 0.62048244 0.31246811
0.87115614 0.62241669 0.46959765
0.62763274 0.87059680 0.36229216
0.87240169 0.87777889 0.41815347
0.11945363 0.99149566 0.54951090
0.37491822 0.24730405 0.23278342
0.38950671 0.23375396 0.64073499
0.15787723 0.23721908 0.54293747
0.38145776 0.49936494 0.23228842
0.39132534 0.51281685 0.63954931
0.44200460 0.36949281 0.57926298
0.17810147 0.38901402 0.23293649
0.22250387 0.37424275 0.60669410
0.25505930 0.11800932 0.28741269
0.00940153 0.12243983 0.28466181
0.12805561 0.99973521 0.34063154
0.35593321 0.24814937 0.44147360
0.12586413 0.24860144 0.33726054
0.36761913 0.50059748 0.44168753
0.50089012 0.36977182 0.39257810
0.24746264 0.37825625 0.38763221
0.24834349 0.09327979 0.49071005
0.99803118 0.12120222 0.49505882
0.12742544 0.49188654 0.54543276
0.37731401 0.74945387 0.23274185
0.39047747 0.73250081 0.64372261
0.12191768 0.74099197 0.54877929
0.38286627 0.99813870 0.23181059
0.38563847 0.01257797 0.64354999
0.50736117 0.87454034 0.59858053
0.17737418 0.86636375 0.23706701
0.24706832 0.86877098 0.60176145
0.25242083 0.62628621 0.28737920
0.00460702 0.62334658 0.28491507
0.12379064 0.50290055 0.33761986
0.37550512 0.75139400 0.44534047
0.12560764 0.75147531 0.34098789
0.41521476 0.99780733 0.44216388
0.49827129 0.85138995 0.38626263
0.24373681 0.88219330 0.39662185
0.24207908 0.62391976 0.49389865
0.99176555 0.62431269 0.49615904
0.61679808 0.99202524 0.54110411
0.87588207 0.25229335 0.23454397
0.62763093 0.24694495 0.55668381
0.86721698 0.50353166 0.23143621
0.93428816 0.36746851 0.66543727
0.97561494 0.34260270 0.59479700
0.66974200 0.35680617 0.23035830
0.64059948 0.40432933 0.62402862
0.75823933 0.12278999 0.29055131
0.50813794 0.12286212 0.28365102
0.61968236 0.00169123 0.34002401
0.87839697 0.25053845 0.44281590
0.62182154 0.24928394 0.33890702
0.87628141 0.50275072 0.44127154
0.99828671 0.37464090 0.38833479
0.74671313 0.37324758 0.39110466
0.74864925 0.14585455 0.49985919
0.49969219 0.15395403 0.49829163
0.62040078 0.49906475 0.54778811
0.87513784 0.75372823 0.23523323
0.87864715 0.77967365 0.65969897
0.62715714 0.74352351 0.54705930
0.87799712 0.00340957 0.23330513
0.85668278 0.01484004 0.65982113
0.99222554 0.86733787 0.60063928
0.67499625 0.86998336 0.23758897
0.75336059 0.88343414 0.59462472
0.75439203 0.61656028 0.28775507
0.50403436 0.62110396 0.28466333
0.61972998 0.49827067 0.33961316
0.86908535 0.75151271 0.44503952
0.63608262 0.74946002 0.33526945
0.85891151 0.99940300 0.44667890
0.00292982 0.88207997 0.39514467
0.75201688 0.87545176 0.38968417
0.74167113 0.61335244 0.49462223
0.49914487 0.61994652 0.49620424
0.33215652 0.36584294 0.16645990
0.31472130 0.87262068 0.16712343
0.83192502 0.37184024 0.16640135
0.81916086 0.87321656 0.16869123
0.91552566 0.52821132 0.62641842
0.95596596 0.41442636 0.62309396
0.12144631 0.32591117 0.22689302
0.11593706 0.92200166 0.22828049
0.61314462 0.42329817 0.22754343
0.61578772 0.92920347 0.22994605
0.31651988 0.44002239 0.15140068
0.34541424 0.94451045 0.15370652
0.84572567 0.45129597 0.15428348
0.83541455 0.94855684 0.15453325
0.23935794 0.11919445 0.62317831
0.28521732 0.61876323 0.67835286
0.24350523 0.63037978 0.62240531
0.28072749 0.12638979 0.67918311
0.96421323 0.46439273 0.68781103
0.84456542 0.80544970 0.69186589
0.86058215 0.09831282 0.62381829
0.85354869 0.55934870 0.64660369
0.70919738 0.50730401 0.61751927
0.31860816 0.62305062 0.64585428
0.31390295 0.12292633 0.64624873
position of ions in cartesian coordinates (Angst):
1.45628918 1.27438192 16.85505996
4.24831534 1.36979181 8.41665265
1.25419795 4.03095202 18.44606714
3.54081930 4.19422181 7.01768480
3.97012112 4.17063965 20.11881013
1.45115701 1.35477709 10.15472117
4.21248050 1.39318446 15.16948204
1.38142458 4.21394198 11.74296107
4.14336541 4.18290051 13.48099621
1.35474797 6.87372045 16.93402718
4.21516211 6.99080110 8.42452909
1.34088270 9.72143816 18.61462879
3.49942578 9.78211562 7.05051832
4.24684837 9.77268634 20.14794389
1.41530973 7.05061202 10.13507575
4.13274165 6.96588939 15.19849753
1.40803891 9.81044355 11.91142746
4.26799341 9.76978722 13.52735057
6.95706245 1.48626419 17.00974372
9.83042950 1.41534512 8.47450609
6.52368270 4.22186083 18.51912720
9.06894285 4.19348966 7.01761741
7.02071877 1.40308493 10.16585996
9.78827640 1.45900698 15.28440710
6.96556370 4.18552142 11.83507362
9.78727042 4.19560814 13.45233776
6.94215693 6.97510699 16.90615703
9.81155090 7.00336616 8.43858194
6.97541981 9.79342997 18.48889379
9.08289816 9.82290915 7.10029994
9.71238901 9.93517829 20.39453899
7.02502618 6.94940333 10.12396676
9.75694877 6.97106693 15.21496386
7.02948669 9.75068416 11.73826598
9.77089893 9.83112357 13.54817243
1.33788066 11.10475139 17.80415316
4.19908406 2.76980536 7.54218281
4.36247515 2.61804435 20.75981368
1.76822498 2.65685370 17.59117403
4.27232691 5.59288733 7.52614481
4.38284381 5.74354872 20.72139764
4.95045152 4.13831947 18.76812055
1.99473646 4.35695702 7.54714228
2.49204334 4.19151880 19.65688884
2.85666416 1.32170438 9.31217116
0.10529714 1.37132610 9.22304264
1.43422283 11.19703435 11.03646190
3.98645195 2.77927294 14.30374464
1.40967826 2.78433613 10.92724150
4.11733426 5.60669178 14.31067597
5.60996934 4.14144438 12.71953044
2.77158157 4.23647000 12.55928360
2.78144709 1.04473365 15.89900562
11.17794922 1.35746486 16.03990577
1.42716493 5.50912925 17.67202142
4.22591691 8.39388334 7.54083594
4.37334766 8.20400907 20.85661256
1.36547802 8.29911006 17.78044900
4.28810222 11.17915344 7.51066312
4.31915086 0.14087326 20.85101968
5.68244510 9.79485181 19.39400917
1.98659082 9.70327400 7.68097112
2.76716518 9.73023498 19.49707098
2.82711330 7.01440555 9.31108608
0.05159862 6.98148170 9.23124827
1.38645517 5.63248616 10.93888346
4.20565734 8.41561280 14.42903123
1.40680557 8.41652347 11.04800764
4.65040531 11.17544210 14.32610971
5.58063845 9.53556744 12.51490921
2.72985227 9.88056496 12.85054794
2.71128570 6.98790131 16.00231626
11.10777416 6.99230213 16.07555290
6.90813850 11.11068269 17.53177316
9.80987918 2.82568552 7.59922463
7.02946642 2.76578344 18.03655544
9.71283018 5.63955459 7.49853320
10.46402739 4.11564731 21.56016755
10.92688733 3.83715024 19.27142280
7.50111040 3.99622910 7.46360892
7.17471418 4.52848850 20.21852729
8.49228050 1.37524789 9.41386244
5.69114493 1.37605574 9.19029305
6.94044243 0.01894178 11.01677792
9.83804606 2.80603064 14.34723516
6.96440125 2.79198013 10.98058745
9.81435179 5.63080806 14.29719790
11.18081115 4.19597808 12.58204720
8.36318706 4.18037290 12.67179098
8.38487160 1.63357096 16.19543776
5.59655253 1.72428514 16.14464881
6.94848874 5.58952520 17.74833476
9.80154381 8.44175618 7.62155665
9.84084808 8.73234488 21.37424663
7.02415997 8.32746331 17.72472132
9.83356774 0.03818718 7.55908621
9.59484714 0.16620845 21.37820461
11.11292605 9.71418414 19.46071267
7.55995800 9.74381363 7.69788263
8.43763861 9.89446237 19.26584093
8.44919074 6.90547514 9.32326427
5.64518483 6.95636435 9.22309189
6.94097578 5.58063150 11.00346638
9.73375592 8.41694235 14.41928045
7.12412534 8.39395222 10.86273018
9.61980891 11.19331360 14.47239636
0.03281398 9.87929566 12.80268731
8.42258906 9.80505971 12.62576711
8.30671666 6.86954733 16.02576025
5.59042254 6.94340102 16.07701738
3.72015302 4.09744093 5.39330076
3.52487856 9.77335162 5.41479913
9.31756022 4.16461069 5.39140374
9.17460163 9.78002547 5.46559585
10.25388739 5.91596678 20.29595681
10.70681875 4.64157523 20.18824430
1.36019867 3.65020510 7.35133385
1.29849507 10.32641859 7.39628788
6.86721974 4.74093950 7.37240713
6.89682246 10.40707886 7.45025202
3.54502266 4.92825077 4.90538203
3.86863949 10.57851704 4.98009125
9.47212750 5.05451486 4.99878475
9.35664296 10.62383661 5.00687730
2.68080893 1.33497784 20.19097724
3.19443398 6.93014818 21.97863266
2.72725858 7.06025354 20.16593204
3.14414789 1.41556565 22.00553276
10.79918818 5.20119858 22.28507737
9.45913270 9.02103664 22.41645484
9.63852008 1.10110358 20.21171260
9.55974533 6.26470544 20.94995956
7.94301066 5.68180491 20.00762435
3.56841139 6.97816694 20.92567867
3.51571304 1.37677490 20.93845885
--------------------------------------------------------------------------------------------------------
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 650562. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13855. 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 1338
Maximum index for augmentation-charges 1021 (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) : 0.5490337E+04 (-0.2528008E+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 = 176156.73586271
-Hartree energ DENC = -209406.92786494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.85469512
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.03229533
eigenvalues EBANDS = -2834.81442030
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5490.33654775 eV
energy without entropy = 5490.36884308 energy(sigma->0) = 5490.34731286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) :-0.5658337E+04 (-0.5520109E+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 = 176156.73586271
-Hartree energ DENC = -209406.92786494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.85469512
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02632586
eigenvalues EBANDS = -8493.20961641
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.00002717 eV
energy without entropy = -168.02635303 energy(sigma->0) = -168.00880246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.9042370E+03 (-0.8998848E+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 = 176156.73586271
-Hartree energ DENC = -209406.92786494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.85469512
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.05098669
eigenvalues EBANDS = -9397.47126874
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.23701868 eV
energy without entropy = -1072.28800537 energy(sigma->0) = -1072.25401424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.2687955E+02 (-0.2678295E+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 = 176156.73586271
-Hartree energ DENC = -209406.92786494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.85469512
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.05347318
eigenvalues EBANDS = -9424.35330688
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.11657032 eV
energy without entropy = -1099.17004350 energy(sigma->0) = -1099.13439472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.8715046E+00 (-0.8703860E+00)
number of electron 648.0000720 magnetization
augmentation part 59.8298190 magnetization
Broyden mixing:
rms(total) = 0.84953E+01 rms(broyden)= 0.84897E+01
rms(prec ) = 0.86811E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -209406.92786494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.85469512
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.05343563
eigenvalues EBANDS = -9425.22477392
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.98807492 eV
energy without entropy = -1100.04151054 energy(sigma->0) = -1100.00588679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.1278417E+03 (-0.5682497E+02)
number of electron 648.0000598 magnetization
augmentation part 48.4510829 magnetization
Broyden mixing:
rms(total) = 0.38778E+01 rms(broyden)= 0.38752E+01
rms(prec ) = 0.38983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -210985.75533296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2074.52141949
PAW double counting = 51185.22665416 -50739.80390238
entropy T*S EENTRO = 0.02210258
eigenvalues EBANDS = -7788.17692300
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -972.14634551 eV
energy without entropy = -972.16844809 energy(sigma->0) = -972.15371303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.1446976E+01 (-0.1755979E+01)
number of electron 648.0000593 magnetization
augmentation part 47.9533999 magnetization
Broyden mixing:
rms(total) = 0.15590E+01 rms(broyden)= 0.15588E+01
rms(prec ) = 0.15776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
1.2429 1.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211209.66670639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2084.86491344
PAW double counting = 70321.82977084 -69875.59440695
entropy T*S EENTRO = 0.02030108
eigenvalues EBANDS = -7573.97287772
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -970.69936911 eV
energy without entropy = -970.71967018 energy(sigma->0) = -970.70613613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) : 0.7388293E+00 (-0.1463312E+00)
number of electron 648.0000594 magnetization
augmentation part 47.9850493 magnetization
Broyden mixing:
rms(total) = 0.67137E+00 rms(broyden)= 0.67132E+00
rms(prec ) = 0.68274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
1.0071 1.1183 2.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211351.43985822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2090.45033535
PAW double counting = 80531.65239237 -80085.80426475
entropy T*S EENTRO = 0.02597071
eigenvalues EBANDS = -7436.66475184
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.96053980 eV
energy without entropy = -969.98651051 energy(sigma->0) = -969.96919670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.1425505E+00 (-0.7250559E-01)
number of electron 648.0000593 magnetization
augmentation part 47.9857592 magnetization
Broyden mixing:
rms(total) = 0.12500E+00 rms(broyden)= 0.12493E+00
rms(prec ) = 0.13372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
2.4733 1.1659 1.1104 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211497.40638751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.21573815
PAW double counting = 87643.68770063 -87198.13292231
entropy T*S EENTRO = 0.01477272
eigenvalues EBANDS = -7296.01652758
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.81798931 eV
energy without entropy = -969.83276203 energy(sigma->0) = -969.82291355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.1209932E-01 (-0.1293625E-01)
number of electron 648.0000592 magnetization
augmentation part 47.9185850 magnetization
Broyden mixing:
rms(total) = 0.87037E-01 rms(broyden)= 0.86928E-01
rms(prec ) = 0.92900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.5081 1.4546 1.0006 0.9530 0.6441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211542.75757145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.59813181
PAW double counting = 87983.68531458 -87538.18758827
entropy T*S EENTRO = 0.02639548
eigenvalues EBANDS = -7251.99020874
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.80588999 eV
energy without entropy = -969.83228547 energy(sigma->0) = -969.81468848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.4613053E-02 (-0.1020512E-01)
number of electron 648.0000592 magnetization
augmentation part 47.9109059 magnetization
Broyden mixing:
rms(total) = 0.72499E-01 rms(broyden)= 0.72276E-01
rms(prec ) = 0.79111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
2.5326 1.8841 1.0166 1.0166 0.8699 0.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211563.64639531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.93260742
PAW double counting = 87749.51345044 -87303.94609124
entropy T*S EENTRO = 0.02509983
eigenvalues EBANDS = -7231.50881077
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.81050304 eV
energy without entropy = -969.83560287 energy(sigma->0) = -969.81886965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.2336885E-02 (-0.8808778E-02)
number of electron 648.0000592 magnetization
augmentation part 47.9114823 magnetization
Broyden mixing:
rms(total) = 0.47174E-01 rms(broyden)= 0.46863E-01
rms(prec ) = 0.51991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
2.4817 2.3719 1.0463 1.0463 0.9252 0.9252 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211584.28131548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.11558370
PAW double counting = 87463.63777999 -87017.98317056
entropy T*S EENTRO = 0.02545601
eigenvalues EBANDS = -7211.14213640
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.80816616 eV
energy without entropy = -969.83362216 energy(sigma->0) = -969.81665149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.5482405E-03 (-0.1669060E-02)
number of electron 648.0000592 magnetization
augmentation part 47.9136181 magnetization
Broyden mixing:
rms(total) = 0.13848E-01 rms(broyden)= 0.13784E-01
rms(prec ) = 0.19896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.8588 2.4860 1.1830 1.1830 0.9196 0.9177 0.9177 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211603.30273261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.23711378
PAW double counting = 87270.43062726 -86824.71985223
entropy T*S EENTRO = 0.02709868
eigenvalues EBANDS = -7192.29950938
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.80761791 eV
energy without entropy = -969.83471659 energy(sigma->0) = -969.81665081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.3703960E-02 (-0.5907492E-03)
number of electron 648.0000592 magnetization
augmentation part 47.9141089 magnetization
Broyden mixing:
rms(total) = 0.18223E-01 rms(broyden)= 0.18195E-01
rms(prec ) = 0.21138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
3.0012 2.4990 1.4318 1.0348 1.0348 1.0900 0.8849 0.7283 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211623.40407939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.34270762
PAW double counting = 87204.48692384 -86758.73644441
entropy T*S EENTRO = 0.02713285
eigenvalues EBANDS = -7172.34719897
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.81132187 eV
energy without entropy = -969.83845472 energy(sigma->0) = -969.82036616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.3507576E-02 (-0.3681187E-03)
number of electron 648.0000592 magnetization
augmentation part 47.9125539 magnetization
Broyden mixing:
rms(total) = 0.88205E-02 rms(broyden)= 0.87849E-02
rms(prec ) = 0.11420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
3.1650 2.5237 1.6165 1.0675 1.0675 1.0323 0.8693 0.7801 0.7801 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211634.91404803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.37929923
PAW double counting = 87230.27475547 -86784.52014665
entropy T*S EENTRO = 0.02735421
eigenvalues EBANDS = -7160.88168027
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.81482945 eV
energy without entropy = -969.84218366 energy(sigma->0) = -969.82394752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.3590174E-02 (-0.5116499E-04)
number of electron 648.0000592 magnetization
augmentation part 47.9115433 magnetization
Broyden mixing:
rms(total) = 0.52500E-02 rms(broyden)= 0.52422E-02
rms(prec ) = 0.74668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
4.0553 2.5389 2.3394 1.1410 1.1410 0.9163 0.9163 0.9949 0.9949 0.7970
0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211644.83240556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.40165210
PAW double counting = 87254.03653325 -86808.27374525
entropy T*S EENTRO = 0.02741704
eigenvalues EBANDS = -7150.99750781
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.81841962 eV
energy without entropy = -969.84583667 energy(sigma->0) = -969.82755864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.4546875E-02 (-0.8702191E-04)
number of electron 648.0000592 magnetization
augmentation part 47.9106474 magnetization
Broyden mixing:
rms(total) = 0.32620E-02 rms(broyden)= 0.32572E-02
rms(prec ) = 0.43057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
4.8244 2.6856 2.4017 1.3140 1.0458 1.0458 1.0715 0.9235 0.9235 0.9277
0.8127 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 176156.73586271
-Hartree energ DENC = -211657.79441558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.41977836
PAW double counting = 87294.19894736 -86848.43121901
entropy T*S EENTRO = 0.02747931
eigenvalues EBANDS = -7138.06317353
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -969.82296650 eV
energy without entropy = -969.85044581 energy(sigma->0) = -969.83212627
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