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 23:27:26
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 0.115 0.519- 53 1.61 54 1.64 36 1.65 39 1.65
2 0.378 0.121 0.260- 83 1.63 37 1.64 45 1.64 59 1.66
3 0.109 0.366 0.572- 79 1.59 39 1.68 55 1.69 44 1.76
4 0.314 0.373 0.217- 111 1.64 43 1.65 37 1.65 40 1.65
5 0.363 0.372 0.623- 44 1.56 42 1.67 38 1.70 41 1.71
6 0.127 0.121 0.313- 49 1.63 47 1.63 45 1.64 46 1.65
7 0.370 0.125 0.469- 53 1.60 48 1.65 69 1.69 91 1.72
8 0.122 0.374 0.363- 52 1.61 88 1.62 66 1.63 49 1.64
9 0.369 0.375 0.416- 50 1.63 52 1.64 51 1.64 48 1.64
10 0.119 0.619 0.521- 72 1.62 55 1.62 73 1.63 58 1.67
11 0.375 0.622 0.260- 102 1.63 64 1.64 56 1.64 40 1.66
12 0.119 0.871 0.573- 36 1.60 58 1.62 63 1.67 98 1.69
13 0.311 0.871 0.218- 62 1.64 56 1.64 112 1.65 59 1.67
14 0.378 0.873 0.623- 61 1.61 63 1.67 60 1.72 57 1.73
15 0.123 0.623 0.311- 66 1.63 64 1.64 65 1.64 68 1.65
16 0.364 0.622 0.469- 72 1.59 50 1.64 67 1.66 110 1.70
17 0.123 0.872 0.365- 71 1.62 107 1.63 47 1.63 68 1.65
18 0.376 0.871 0.416- 67 1.62 70 1.63 71 1.65 69 1.67
19 0.623 0.129 0.524- 74 1.64 90 1.66 91 1.66 76 1.67
20 0.875 0.123 0.262- 82 1.63 46 1.64 75 1.65 96 1.65
21 0.602 0.377 0.575- 42 1.59 92 1.63 76 1.64 81 1.69
22 0.807 0.369 0.217- 80 1.64 113 1.65 77 1.65 75 1.65
23 0.625 0.123 0.313- 86 1.63 84 1.64 83 1.65 82 1.65
24 0.875 0.126 0.469- 54 1.59 85 1.63 106 1.66 90 1.68
25 0.620 0.373 0.366- 51 1.61 89 1.63 103 1.63 86 1.64
26 0.874 0.374 0.415- 87 1.64 89 1.64 88 1.64 85 1.65
27 0.620 0.623 0.521- 95 1.62 110 1.64 109 1.64 92 1.65
28 0.871 0.621 0.260- 101 1.63 65 1.64 93 1.65 77 1.65
29 0.624 0.873 0.572- 61 1.61 100 1.62 95 1.63 74 1.63
30 0.808 0.874 0.219- 93 1.64 99 1.64 114 1.65 96 1.66
31 0.865 0.881 0.627- 94 1.60 100 1.64 98 1.66 97 1.78
32 0.624 0.620 0.312- 105 1.63 103 1.63 101 1.63 102 1.64
33 0.874 0.622 0.469- 73 1.59 87 1.63 104 1.65 109 1.68
34 0.623 0.870 0.364- 70 1.62 108 1.64 105 1.64 84 1.64
35 0.872 0.874 0.417- 108 1.63 104 1.64 107 1.64 106 1.64
36 0.125 0.993 0.547- 12 1.60 1 1.65
37 0.372 0.245 0.233- 2 1.64 4 1.65
38 0.387 0.234 0.644- 135 1.48 5 1.70
39 0.134 0.238 0.547- 1 1.65 3 1.68
40 0.380 0.497 0.233- 4 1.65 11 1.66
41 0.389 0.511 0.643- 134 1.49 5 1.71
42 0.463 0.369 0.585- 21 1.59 5 1.67
43 0.176 0.388 0.233- 117 0.97 4 1.65
44 0.233 0.373 0.605- 5 1.56 3 1.76
45 0.254 0.117 0.287- 2 1.64 6 1.64
46 0.006 0.122 0.284- 20 1.64 6 1.65
47 0.123 0.996 0.339- 6 1.63 17 1.63
48 0.360 0.247 0.440- 9 1.64 7 1.65
49 0.125 0.246 0.338- 6 1.63 8 1.64
50 0.366 0.497 0.443- 9 1.63 16 1.64
51 0.499 0.372 0.393- 25 1.61 9 1.64
52 0.247 0.378 0.388- 8 1.61 9 1.64
53 0.246 0.113 0.492- 7 1.60 1 1.61
54 0.996 0.121 0.495- 24 1.59 1 1.64
55 0.126 0.491 0.544- 10 1.62 3 1.69
56 0.375 0.747 0.233- 13 1.64 11 1.64
57 0.388 0.733 0.645- 134 1.47 14 1.73
58 0.120 0.742 0.550- 12 1.62 10 1.67
59 0.380 0.996 0.232- 2 1.66 13 1.67
60 0.384 0.013 0.645- 135 1.48 14 1.72
61 0.501 0.874 0.597- 29 1.61 14 1.61
62 0.176 0.865 0.237- 118 0.97 13 1.64
63 0.242 0.870 0.602- 14 1.67 12 1.67
64 0.251 0.623 0.286- 11 1.64 15 1.64
65 0.000 0.618 0.283- 28 1.64 15 1.64
66 0.121 0.498 0.337- 15 1.63 8 1.63
67 0.374 0.749 0.443- 18 1.62 16 1.66
68 0.121 0.747 0.339- 17 1.65 15 1.65
69 0.394 0.997 0.443- 18 1.67 7 1.69
70 0.496 0.862 0.388- 34 1.62 18 1.63
71 0.244 0.877 0.393- 17 1.62 18 1.65
72 0.242 0.628 0.495- 16 1.59 10 1.62
73 0.991 0.622 0.497- 33 1.59 10 1.63
74 0.621 0.994 0.544- 29 1.63 19 1.64
75 0.874 0.249 0.235- 20 1.65 22 1.65
76 0.640 0.249 0.554- 21 1.64 19 1.67
77 0.862 0.500 0.230- 22 1.65 28 1.65
78 0.965 0.431 0.671- 129 1.13 116 1.46
79 0.991 0.370 0.600- 116 1.30 3 1.59
80 0.668 0.352 0.232- 119 0.98 22 1.64
81 0.681 0.387 0.619- 133 1.01 21 1.69
82 0.757 0.120 0.291- 20 1.63 23 1.65
83 0.505 0.121 0.284- 2 1.63 23 1.65
84 0.618 0.999 0.340- 23 1.64 34 1.64
85 0.876 0.249 0.442- 24 1.63 26 1.65
86 0.618 0.248 0.339- 23 1.63 25 1.64
87 0.875 0.500 0.441- 33 1.63 26 1.64
88 0.997 0.373 0.388- 8 1.62 26 1.64
89 0.746 0.372 0.390- 25 1.63 26 1.64
90 0.747 0.133 0.495- 19 1.66 24 1.68
91 0.497 0.147 0.497- 19 1.66 7 1.72
92 0.627 0.498 0.548- 21 1.63 27 1.65
93 0.871 0.750 0.235- 30 1.64 28 1.65
94 0.889 0.771 0.658- 130 1.14 31 1.60
95 0.623 0.747 0.546- 27 1.62 29 1.63
96 0.875 0.000 0.234- 20 1.65 30 1.66
97 0.841 0.006 0.660- 31 1.78
98 0.989 0.880 0.599- 31 1.66 12 1.69
99 0.672 0.867 0.237- 120 0.97 30 1.64
100 0.750 0.871 0.596- 29 1.62 31 1.64
101 0.752 0.617 0.288- 28 1.63 32 1.63
102 0.501 0.621 0.285- 11 1.63 32 1.64
103 0.618 0.498 0.340- 25 1.63 32 1.63
104 0.873 0.749 0.443- 35 1.64 33 1.65
105 0.628 0.747 0.337- 32 1.63 34 1.64
106 0.866 0.999 0.443- 35 1.64 24 1.66
107 0.999 0.876 0.391- 17 1.63 35 1.64
108 0.749 0.872 0.390- 35 1.63 34 1.64
109 0.740 0.618 0.492- 27 1.64 33 1.68
110 0.494 0.618 0.496- 27 1.64 16 1.70
111 0.330 0.363 0.167- 121 0.98 4 1.64
112 0.314 0.871 0.167- 122 0.97 13 1.65
113 0.827 0.363 0.167- 123 0.97 22 1.65
114 0.817 0.871 0.168- 124 0.98 30 1.65
115 0.946 0.564 0.614- 132 1.03 116 1.33
116 0.969 0.454 0.626- 79 1.30 115 1.33 78 1.46
117 0.119 0.324 0.227- 43 0.97
118 0.115 0.921 0.228- 62 0.97
119 0.611 0.418 0.228- 80 0.98
120 0.614 0.928 0.230- 99 0.97
121 0.316 0.437 0.151- 111 0.98
122 0.344 0.943 0.154- 112 0.97
123 0.844 0.440 0.154- 113 0.97
124 0.834 0.947 0.154- 114 0.98
125 0.244 0.123 0.624- 135 1.10
126 0.281 0.622 0.679- 134 1.11
127 0.248 0.626 0.624- 134 1.10
128 0.278 0.124 0.680- 135 1.11
129 0.963 0.515 0.690- 78 1.13
130 0.848 0.785 0.690- 94 1.14
131 0.880 0.088 0.629-
132 0.915 0.611 0.639- 115 1.03
133 0.686 0.464 0.634- 81 1.01
134 0.318 0.623 0.648- 127 1.10 126 1.11 57 1.47 41 1.49
135 0.315 0.124 0.648- 125 1.10 128 1.11 60 1.48 38 1.48
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)
0.124469990 0.114559130 0.518858390
0.377570750 0.120934510 0.259793690
0.108956190 0.366018340 0.572449230
0.314380910 0.372513530 0.216871000
0.362718520 0.371774250 0.623094780
0.127410000 0.120605660 0.312744490
0.370296890 0.125105520 0.468699340
0.122237980 0.373946180 0.362882980
0.368651950 0.374825640 0.415745320
0.118668870 0.619158570 0.520787220
0.374984620 0.622153690 0.259576640
0.118643380 0.870564720 0.572967070
0.311409400 0.871359920 0.217758360
0.377991530 0.873227760 0.623001590
0.122775300 0.622952800 0.311006130
0.363826510 0.622281280 0.469404400
0.123239060 0.872353380 0.365424240
0.375638880 0.870762220 0.416086790
0.623376430 0.128769060 0.523808290
0.874906150 0.123249450 0.261681130
0.601589150 0.376663960 0.574748190
0.807211910 0.369240460 0.216919460
0.624606480 0.123293410 0.313465920
0.875385960 0.125625060 0.469121560
0.619733230 0.372830170 0.365664880
0.873524630 0.374195680 0.415383870
0.620462070 0.622764400 0.521355740
0.871283940 0.621449910 0.259524850
0.624342450 0.873155800 0.571722250
0.808273150 0.874370170 0.219102470
0.865005990 0.880532450 0.627397870
0.623935480 0.620389520 0.312374480
0.873720590 0.622188390 0.468696840
0.622758630 0.870404460 0.364090390
0.871955710 0.873703940 0.416520380
0.124624890 0.992790450 0.547346100
0.371904530 0.245137480 0.233018310
0.386587950 0.234468880 0.644249780
0.133895220 0.238002840 0.546628470
0.379831430 0.496834940 0.232561080
0.388902310 0.510808100 0.643235190
0.462600600 0.368840420 0.584904160
0.175646600 0.387506250 0.232738150
0.233117680 0.372971950 0.605444700
0.254393060 0.116984980 0.287273380
0.005919550 0.121639770 0.284057090
0.123471290 0.996247080 0.338813080
0.359992400 0.246968420 0.440483550
0.124562570 0.246463130 0.337892770
0.365998770 0.497370550 0.442783330
0.498979240 0.371888850 0.392846600
0.246976910 0.378387000 0.387831180
0.245808650 0.112979950 0.492431930
0.995932130 0.121178790 0.494996870
0.126386810 0.491211120 0.544196160
0.375049130 0.746543210 0.232691130
0.388335730 0.732925340 0.644866280
0.119832640 0.741627270 0.550012640
0.380289290 0.996418630 0.232178770
0.384158930 0.012949490 0.644621990
0.501294200 0.874152720 0.597293310
0.175953400 0.864597710 0.236832200
0.242162920 0.870410830 0.601986850
0.250764760 0.622815480 0.286264880
0.000238960 0.617551650 0.283181340
0.120660220 0.498181020 0.336731760
0.374296010 0.748711760 0.443034030
0.120892990 0.747314080 0.338578940
0.393588840 0.996810680 0.442726010
0.496156320 0.861573880 0.388125610
0.244345120 0.877058720 0.392821490
0.241729800 0.627860280 0.494561060
0.990854450 0.622470080 0.496603880
0.620507880 0.994068900 0.543647700
0.874150250 0.248746950 0.235191770
0.639651030 0.248614350 0.554150070
0.861602180 0.500466500 0.230481790
0.964875410 0.431266370 0.670666950
0.990925310 0.369891800 0.599560820
0.668200000 0.352255960 0.231869670
0.680763710 0.386709460 0.618892610
0.756768160 0.120186420 0.290927770
0.505296090 0.121335400 0.283780030
0.618044650 0.999196840 0.340059180
0.876313060 0.249186650 0.442314500
0.618297060 0.247892980 0.339324160
0.874733050 0.499690790 0.441263440
0.997173470 0.373146740 0.388223970
0.746190930 0.371999770 0.390498000
0.746531070 0.132793280 0.495303560
0.497418430 0.146877100 0.497299830
0.626950700 0.498420070 0.548342150
0.871070210 0.749883240 0.234675190
0.889224990 0.770520010 0.657949100
0.623456800 0.747276120 0.546491920
0.874543080 0.000329580 0.233622490
0.841084950 0.005555030 0.660424020
0.989450410 0.880427800 0.599496550
0.671516460 0.867222690 0.237165960
0.749952530 0.871409760 0.596432290
0.751710650 0.616607690 0.288017670
0.500550820 0.620698270 0.284858890
0.617541700 0.497524380 0.339522140
0.872725800 0.749409610 0.443011030
0.627963170 0.747165710 0.336945740
0.866247790 0.998824100 0.442918980
0.998876890 0.875898650 0.391255850
0.748563890 0.872334840 0.389771290
0.740170660 0.618097510 0.491989790
0.494047090 0.618379630 0.496071320
0.330180010 0.363160610 0.166530180
0.314316450 0.870879740 0.166990430
0.826505930 0.363015330 0.166566060
0.816932480 0.871397520 0.168263380
0.945827880 0.564297110 0.613515020
0.969046570 0.453719160 0.626348600
0.118722120 0.324229010 0.227004890
0.115195390 0.921460310 0.228139940
0.611428610 0.417816140 0.228249480
0.613569990 0.928209210 0.230198570
0.316454730 0.436887840 0.151213260
0.343831070 0.943104800 0.153801030
0.843526160 0.440126990 0.153922340
0.833627120 0.947497540 0.154458310
0.244325340 0.123453480 0.624138730
0.281462940 0.621504140 0.679412920
0.247600290 0.625657170 0.623881690
0.277704430 0.124205720 0.679627310
0.962500370 0.515332130 0.689994170
0.847824460 0.785315300 0.689736660
0.880068260 0.087688060 0.628822560
0.915430660 0.611444040 0.638538660
0.685686730 0.464479200 0.634273330
0.317989270 0.622753240 0.647669340
0.314520830 0.124370430 0.647959840
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)
0.12446999 0.11455913 0.51885839
0.37757075 0.12093451 0.25979369
0.10895619 0.36601834 0.57244923
0.31438091 0.37251353 0.21687100
0.36271852 0.37177425 0.62309478
0.12741000 0.12060566 0.31274449
0.37029689 0.12510552 0.46869934
0.12223798 0.37394618 0.36288298
0.36865195 0.37482564 0.41574532
0.11866887 0.61915857 0.52078722
0.37498462 0.62215369 0.25957664
0.11864338 0.87056472 0.57296707
0.31140940 0.87135992 0.21775836
0.37799153 0.87322776 0.62300159
0.12277530 0.62295280 0.31100613
0.36382651 0.62228128 0.46940440
0.12323906 0.87235338 0.36542424
0.37563888 0.87076222 0.41608679
0.62337643 0.12876906 0.52380829
0.87490615 0.12324945 0.26168113
0.60158915 0.37666396 0.57474819
0.80721191 0.36924046 0.21691946
0.62460648 0.12329341 0.31346592
0.87538596 0.12562506 0.46912156
0.61973323 0.37283017 0.36566488
0.87352463 0.37419568 0.41538387
0.62046207 0.62276440 0.52135574
0.87128394 0.62144991 0.25952485
0.62434245 0.87315580 0.57172225
0.80827315 0.87437017 0.21910247
0.86500599 0.88053245 0.62739787
0.62393548 0.62038952 0.31237448
0.87372059 0.62218839 0.46869684
0.62275863 0.87040446 0.36409039
0.87195571 0.87370394 0.41652038
0.12462489 0.99279045 0.54734610
0.37190453 0.24513748 0.23301831
0.38658795 0.23446888 0.64424978
0.13389522 0.23800284 0.54662847
0.37983143 0.49683494 0.23256108
0.38890231 0.51080810 0.64323519
0.46260060 0.36884042 0.58490416
0.17564660 0.38750625 0.23273815
0.23311768 0.37297195 0.60544470
0.25439306 0.11698498 0.28727338
0.00591955 0.12163977 0.28405709
0.12347129 0.99624708 0.33881308
0.35999240 0.24696842 0.44048355
0.12456257 0.24646313 0.33789277
0.36599877 0.49737055 0.44278333
0.49897924 0.37188885 0.39284660
0.24697691 0.37838700 0.38783118
0.24580865 0.11297995 0.49243193
0.99593213 0.12117879 0.49499687
0.12638681 0.49121112 0.54419616
0.37504913 0.74654321 0.23269113
0.38833573 0.73292534 0.64486628
0.11983264 0.74162727 0.55001264
0.38028929 0.99641863 0.23217877
0.38415893 0.01294949 0.64462199
0.50129420 0.87415272 0.59729331
0.17595340 0.86459771 0.23683220
0.24216292 0.87041083 0.60198685
0.25076476 0.62281548 0.28626488
0.00023896 0.61755165 0.28318134
0.12066022 0.49818102 0.33673176
0.37429601 0.74871176 0.44303403
0.12089299 0.74731408 0.33857894
0.39358884 0.99681068 0.44272601
0.49615632 0.86157388 0.38812561
0.24434512 0.87705872 0.39282149
0.24172980 0.62786028 0.49456106
0.99085445 0.62247008 0.49660388
0.62050788 0.99406890 0.54364770
0.87415025 0.24874695 0.23519177
0.63965103 0.24861435 0.55415007
0.86160218 0.50046650 0.23048179
0.96487541 0.43126637 0.67066695
0.99092531 0.36989180 0.59956082
0.66820000 0.35225596 0.23186967
0.68076371 0.38670946 0.61889261
0.75676816 0.12018642 0.29092777
0.50529609 0.12133540 0.28378003
0.61804465 0.99919684 0.34005918
0.87631306 0.24918665 0.44231450
0.61829706 0.24789298 0.33932416
0.87473305 0.49969079 0.44126344
0.99717347 0.37314674 0.38822397
0.74619093 0.37199977 0.39049800
0.74653107 0.13279328 0.49530356
0.49741843 0.14687710 0.49729983
0.62695070 0.49842007 0.54834215
0.87107021 0.74988324 0.23467519
0.88922499 0.77052001 0.65794910
0.62345680 0.74727612 0.54649192
0.87454308 0.00032958 0.23362249
0.84108495 0.00555503 0.66042402
0.98945041 0.88042780 0.59949655
0.67151646 0.86722269 0.23716596
0.74995253 0.87140976 0.59643229
0.75171065 0.61660769 0.28801767
0.50055082 0.62069827 0.28485889
0.61754170 0.49752438 0.33952214
0.87272580 0.74940961 0.44301103
0.62796317 0.74716571 0.33694574
0.86624779 0.99882410 0.44291898
0.99887689 0.87589865 0.39125585
0.74856389 0.87233484 0.38977129
0.74017066 0.61809751 0.49198979
0.49404709 0.61837963 0.49607132
0.33018001 0.36316061 0.16653018
0.31431645 0.87087974 0.16699043
0.82650593 0.36301533 0.16656606
0.81693248 0.87139752 0.16826338
0.94582788 0.56429711 0.61351502
0.96904657 0.45371916 0.62634860
0.11872212 0.32422901 0.22700489
0.11519539 0.92146031 0.22813994
0.61142861 0.41781614 0.22824948
0.61356999 0.92820921 0.23019857
0.31645473 0.43688784 0.15121326
0.34383107 0.94310480 0.15380103
0.84352616 0.44012699 0.15392234
0.83362712 0.94749754 0.15445831
0.24432534 0.12345348 0.62413873
0.28146294 0.62150414 0.67941292
0.24760029 0.62565717 0.62388169
0.27770443 0.12420572 0.67962731
0.96250037 0.51533213 0.68999417
0.84782446 0.78531530 0.68973666
0.88006826 0.08768806 0.62882256
0.91543066 0.61144404 0.63853866
0.68568673 0.46447920 0.63427333
0.31798927 0.62275324 0.64766934
0.31452083 0.12437043 0.64795984
position of ions in cartesian coordinates (Angst):
1.39406389 1.28306226 16.81101184
4.22879240 1.35446651 8.41731556
1.22030933 4.09940541 18.54735505
3.52106619 4.17215154 7.02662040
4.06244742 4.16387160 20.18827087
1.42699200 1.35078339 10.13292148
4.14732517 1.40118182 15.18585862
1.36906538 4.18819722 11.75740855
4.12890184 4.19804717 13.47014837
1.32909134 6.93457598 16.87350593
4.19982774 6.96812133 8.41028314
1.32880586 9.75032486 18.56413307
3.48778528 9.75923110 7.05537086
4.23350514 9.78015091 20.18525152
1.37508336 6.97707136 10.07659861
4.07485691 6.96955034 15.20870256
1.38027747 9.77035786 11.83974538
4.20715546 9.75253686 13.48121200
6.98181602 1.44221347 16.97138860
9.79894888 1.38039384 8.47846861
6.73779848 4.21863635 18.62184136
9.04077339 4.13549315 7.02819050
6.99559258 1.38088619 10.15629581
9.80432275 1.40700067 15.19953854
6.94101218 4.17569790 11.84754211
9.78347586 4.19099162 13.45843739
6.94917518 6.97496128 16.89192598
9.75838013 6.96023899 8.40860514
6.99263544 9.77934496 18.52380090
9.05265928 9.79294590 7.09892003
9.68806709 9.86196344 20.32769099
6.98807738 6.94836262 10.12093315
9.78567061 6.96850997 15.18577762
6.97489666 9.74852995 11.79652864
9.76590395 9.78548413 13.49526031
1.39579877 11.11925304 17.73401364
4.16533074 2.74553978 7.54979324
4.32978504 2.62605146 20.87369287
1.49962646 2.66563181 17.71076243
4.25411202 5.56455133 7.53497899
4.35570587 5.72105072 20.84082016
5.18112672 4.13101270 18.95089478
1.96724192 4.34007000 7.54071606
2.61091802 4.17728584 19.61640828
2.84920227 1.31023178 9.30765751
0.06629896 1.36236542 9.20344972
1.38287845 11.15796730 10.97754379
4.03191488 2.76604630 14.27166702
1.39510078 2.76038706 10.94772575
4.09918622 5.57055016 14.34617989
5.58856749 4.16515512 12.72822984
2.76614139 4.23793440 12.56573023
2.75305688 1.26537544 15.95479453
11.15443986 1.35720245 16.03789859
1.41553227 5.50156454 17.63195558
4.20055026 8.36128395 7.53919261
4.34936018 8.20876381 20.89366747
1.34212557 8.30622542 17.82040954
4.25924005 11.15988866 7.52259215
4.30258002 0.14503429 20.88575248
5.61449504 9.79051046 19.35230324
1.97067808 9.68349435 7.67336328
2.71222470 9.74860130 19.50437394
2.80856531 6.97553338 9.27498211
0.00267635 6.91657848 9.17507542
1.35139446 5.57962742 10.91010902
4.19211531 8.38557171 14.35430257
1.35400149 8.36991770 10.96995766
4.40819501 11.16427962 14.34432272
5.55695078 9.64962746 12.57526976
2.73666534 9.82305766 12.72741628
2.70737376 7.03203514 16.02377834
11.09756984 6.97166490 16.08996571
6.94968826 11.13357168 17.61418548
9.79048280 2.78596584 7.62021335
7.16409154 2.78448072 17.95446227
9.64994442 5.60522480 7.46761000
10.80660459 4.83018334 21.72960918
11.09836347 4.14278816 19.42577057
7.48384000 3.94526675 7.51257731
7.62455355 4.33114595 20.05212056
8.47580339 1.34608790 9.42605975
5.65931621 1.35895648 9.19447297
6.92210008 11.19100461 11.01791743
9.81470627 2.79089048 14.33098980
6.92492707 2.77640138 10.99410278
9.79701016 5.59653685 14.29693546
11.16834286 4.17924349 12.57845663
8.35733842 4.16639742 12.65213520
8.36114798 1.48728474 16.04783534
5.57108642 1.64502352 16.11251449
7.02184784 5.58230478 17.76628566
9.75598635 8.39869229 7.60347616
9.95931989 8.62982411 21.31755084
6.98271616 8.36949254 17.70633821
9.79488250 0.00369130 7.56936868
9.42015144 0.06221634 21.39773825
11.08184459 9.86079136 19.42368822
7.52098435 9.71289413 7.68417710
8.39946834 9.75978931 19.32440620
8.41915928 6.90600613 9.33177251
5.60616918 6.95182062 9.22942804
6.91646704 5.57227306 11.00051734
9.77452896 8.39338763 14.35355737
7.03318750 8.36825595 10.91704198
9.70197525 11.18682992 14.35057495
11.18742117 9.81006488 12.67668954
8.38391557 9.77015021 12.62858980
8.28991139 6.92269211 15.94046920
5.53332741 6.92585186 16.07271077
3.69801611 4.06739883 5.39557783
3.52034424 9.75385309 5.41048993
9.25686642 4.06577170 5.39674034
9.14964378 9.75965222 5.45173351
10.59327226 6.32012763 19.87788665
10.85332158 5.08165459 20.29369464
1.32968774 3.63136491 7.35495844
1.29018837 10.32035547 7.39173406
6.84800043 4.67954077 7.39528315
6.87198389 10.39594315 7.45843367
3.54429298 4.89314381 4.89930962
3.85090798 10.56277376 4.98315337
9.44749299 4.92942229 4.98708382
9.33662374 10.61197245 5.00444924
2.73644381 1.38267898 20.22209485
3.15238493 6.96084637 22.01297861
2.77312325 7.00736030 20.21376676
3.11028962 1.39110406 22.01992484
10.78000414 5.77171986 22.35581111
9.49563395 8.79553136 22.34746778
9.85676451 0.98210627 20.37385094
10.25282339 6.84817325 20.68865258
7.67969138 5.20216704 20.55045589
3.56147982 6.97483629 20.98448662
3.52263330 1.39294882 20.99389882
--------------------------------------------------------------------------------------------------------
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 650549. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13842. 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 1331
Maximum index for augmentation-charges 1018 (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) : 0.5508315E+04 (-0.2530565E+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 = 175864.78624017
-Hartree energ DENC = -209076.48618748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.91516664
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.01339958
eigenvalues EBANDS = -2857.40722866
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5508.31516157 eV
energy without entropy = 5508.32856115 energy(sigma->0) = 5508.31962810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) :-0.5680936E+04 (-0.5546977E+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 = 175864.78624017
-Hartree energ DENC = -209076.48618748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.91516664
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01918280
eigenvalues EBANDS = -8538.37589490
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.62092229 eV
energy without entropy = -172.64010509 energy(sigma->0) = -172.62731656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.9062603E+03 (-0.9023012E+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 = 175864.78624017
-Hartree energ DENC = -209076.48618748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.91516664
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.03715618
eigenvalues EBANDS = -9444.65420129
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1078.88125529 eV
energy without entropy = -1078.91841148 energy(sigma->0) = -1078.89364069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.2673753E+02 (-0.2664431E+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 = 175864.78624017
-Hartree energ DENC = -209076.48618748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.91516664
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.04092913
eigenvalues EBANDS = -9471.39550706
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1105.61878810 eV
energy without entropy = -1105.65971724 energy(sigma->0) = -1105.63243115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.8586089E+00 (-0.8576657E+00)
number of electron 647.9999929 magnetization
augmentation part 59.9976251 magnetization
Broyden mixing:
rms(total) = 0.85372E+01 rms(broyden)= 0.85317E+01
rms(prec ) = 0.87206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -209076.48618748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.91516664
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.04094617
eigenvalues EBANDS = -9472.25413300
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1106.47739701 eV
energy without entropy = -1106.51834319 energy(sigma->0) = -1106.49104574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.1277575E+03 (-0.5662177E+02)
number of electron 647.9999944 magnetization
augmentation part 48.7793388 magnetization
Broyden mixing:
rms(total) = 0.38833E+01 rms(broyden)= 0.38809E+01
rms(prec ) = 0.39037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -210668.82795501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2076.84227417
PAW double counting = 51474.50825904 -51029.37172708
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -7821.75234247
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.71988134 eV
energy without entropy = -978.73147729 energy(sigma->0) = -978.72374666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.1411480E+01 (-0.1687789E+01)
number of electron 647.9999944 magnetization
augmentation part 48.1480816 magnetization
Broyden mixing:
rms(total) = 0.15550E+01 rms(broyden)= 0.15548E+01
rms(prec ) = 0.15732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
1.2559 1.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -210918.57520405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2088.31607200
PAW double counting = 71253.77445232 -70808.20504591
entropy T*S EENTRO = 0.02121218
eigenvalues EBANDS = -7582.50990230
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -977.30840170 eV
energy without entropy = -977.32961388 energy(sigma->0) = -977.31547243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.7289209E+00 (-0.1364722E+00)
number of electron 647.9999944 magnetization
augmentation part 48.2516965 magnetization
Broyden mixing:
rms(total) = 0.64966E+00 rms(broyden)= 0.64962E+00
rms(prec ) = 0.66103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
1.0751 1.0751 2.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211065.32304577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2093.74931561
PAW double counting = 81623.05919163 -81177.82048158
entropy T*S EENTRO = 0.03142022
eigenvalues EBANDS = -7440.14589499
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.57948082 eV
energy without entropy = -976.61090104 energy(sigma->0) = -976.58995422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.1669129E+00 (-0.4986658E-01)
number of electron 647.9999945 magnetization
augmentation part 48.2051789 magnetization
Broyden mixing:
rms(total) = 0.11128E+00 rms(broyden)= 0.11122E+00
rms(prec ) = 0.11970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.4746 1.3809 1.0188 1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211229.64252766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.12049815
PAW double counting = 89026.89019425 -88582.14205838
entropy T*S EENTRO = 0.02164331
eigenvalues EBANDS = -7281.53033166
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.41256794 eV
energy without entropy = -976.43421125 energy(sigma->0) = -976.41978238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.1040377E-02 (-0.1104571E-01)
number of electron 647.9999945 magnetization
augmentation part 48.1403728 magnetization
Broyden mixing:
rms(total) = 0.73593E-01 rms(broyden)= 0.73546E-01
rms(prec ) = 0.79737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
2.5290 1.5015 0.9605 0.9605 0.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211280.60324525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.37613607
PAW double counting = 88932.86961633 -88488.14267326
entropy T*S EENTRO = 0.01970166
eigenvalues EBANDS = -7231.80107717
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.41152756 eV
energy without entropy = -976.43122923 energy(sigma->0) = -976.41809479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.2768683E-02 (-0.2246728E-02)
number of electron 647.9999945 magnetization
augmentation part 48.1536328 magnetization
Broyden mixing:
rms(total) = 0.40785E-01 rms(broyden)= 0.40775E-01
rms(prec ) = 0.47441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
2.4540 2.3386 1.0227 1.0227 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211301.43718589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.55579895
PAW double counting = 88724.34753298 -88279.50779433
entropy T*S EENTRO = 0.01950627
eigenvalues EBANDS = -7211.25663092
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.40875888 eV
energy without entropy = -976.42826515 energy(sigma->0) = -976.41526097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.2682640E-02 (-0.7555650E-03)
number of electron 647.9999945 magnetization
augmentation part 48.1507482 magnetization
Broyden mixing:
rms(total) = 0.15068E-01 rms(broyden)= 0.15057E-01
rms(prec ) = 0.22497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
2.7314 2.4692 1.1552 1.1552 0.9676 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211333.35268439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.82852740
PAW double counting = 88299.92952724 -87854.99377046
entropy T*S EENTRO = 0.01919581
eigenvalues EBANDS = -7179.70688590
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.40607624 eV
energy without entropy = -976.42527205 energy(sigma->0) = -976.41247484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.7971491E-03 (-0.5958887E-03)
number of electron 647.9999946 magnetization
augmentation part 48.1505240 magnetization
Broyden mixing:
rms(total) = 0.12916E-01 rms(broyden)= 0.12908E-01
rms(prec ) = 0.17744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
2.8684 2.4951 1.3417 0.9486 0.9486 1.1017 0.8866 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211353.19269110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.94201767
PAW double counting = 88234.03874702 -87789.06235800
entropy T*S EENTRO = 0.01895553
eigenvalues EBANDS = -7160.02155856
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.40687339 eV
energy without entropy = -976.42582892 energy(sigma->0) = -976.41319190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.3160870E-02 (-0.2807509E-03)
number of electron 647.9999946 magnetization
augmentation part 48.1499269 magnetization
Broyden mixing:
rms(total) = 0.92142E-02 rms(broyden)= 0.92076E-02
rms(prec ) = 0.12585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
3.1735 2.5091 1.8397 1.0904 1.0904 0.9941 0.9941 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211369.99567764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.99288626
PAW double counting = 88249.46756367 -87804.47213617
entropy T*S EENTRO = 0.01872943
eigenvalues EBANDS = -7143.29141386
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.41003426 eV
energy without entropy = -976.42876369 energy(sigma->0) = -976.41627740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.4035944E-02 (-0.1227566E-03)
number of electron 647.9999946 magnetization
augmentation part 48.1478810 magnetization
Broyden mixing:
rms(total) = 0.48421E-02 rms(broyden)= 0.48352E-02
rms(prec ) = 0.72318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
4.5365 2.7246 2.3982 1.0503 1.0503 1.1234 1.1234 0.9694 0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211385.91583606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.04123727
PAW double counting = 88286.00571241 -87841.00120111
entropy T*S EENTRO = 0.01856652
eigenvalues EBANDS = -7127.43256328
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.41407020 eV
energy without entropy = -976.43263672 energy(sigma->0) = -976.42025904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.4340980E-02 (-0.1335187E-03)
number of electron 647.9999946 magnetization
augmentation part 48.1461091 magnetization
Broyden mixing:
rms(total) = 0.35540E-02 rms(broyden)= 0.35472E-02
rms(prec ) = 0.43438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
4.9983 2.6272 2.3302 1.6319 1.0712 1.0712 1.0309 1.0309 0.9301 0.8847
0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211401.13579016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.06248137
PAW double counting = 88324.04524162 -87879.03771959
entropy T*S EENTRO = 0.01841841
eigenvalues EBANDS = -7112.24105688
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.41841118 eV
energy without entropy = -976.43682959 energy(sigma->0) = -976.42455065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1825041E-02 (-0.8656093E-04)
number of electron 647.9999946 magnetization
augmentation part 48.1470723 magnetization
Broyden mixing:
rms(total) = 0.45484E-02 rms(broyden)= 0.45457E-02
rms(prec ) = 0.48979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
5.1461 2.6113 2.2797 1.7881 1.0397 1.0397 1.0529 1.0529 0.9517 0.8896
0.8896 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 175864.78624017
-Hartree energ DENC = -211404.85104449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.05430386
PAW double counting = 88308.20737015 -87863.19959779
entropy T*S EENTRO = 0.01837549
eigenvalues EBANDS = -7108.51965749
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.42023622 eV
energy without entropy = -976.43861172 energy(sigma->0) = -976.42636139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------