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 2023.08.24 12:51:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
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 1.22 0.73 1.18 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ge_d 03Jul2007
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 Al 04Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-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 = 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 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 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 0.354 0.015 0.338- 99 1.74 80 1.77 4 2.38 40 2.38 119 2.64
2 0.041 0.953 0.338- 76 1.58 97 1.70 4 2.38 24 2.38
3 0.916 0.828 0.255- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.198 0.984 0.296- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.666 0.578 0.255- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.979 0.640 0.255- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.948 0.734 0.296- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.823 0.609 0.213- 5 2.38 6 2.38
9 0.729 0.390 0.255- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.698 0.484 0.296- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.291 0.203 0.338- 83 1.63 98 1.83 28 2.38 38 2.38
12 0.166 0.078 0.255- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.479 0.140 0.255- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.323 0.109 0.213- 12 2.38 13 2.38
15 0.854 0.015 0.255- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.385 0.921 0.213- 29 2.38 39 2.38
17 0.604 0.765 0.255- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.010 0.546 0.296- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.323 0.609 0.296- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.104 0.265 0.255- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.073 0.359 0.296- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.948 0.234 0.213- 20 2.38 57 2.38
23 0.010 0.046 0.213- 12 2.38 15 2.38
24 0.885 0.921 0.296- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.635 0.671 0.296- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.385 0.421 0.296- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.260 0.296 0.213- 20 2.38 35 2.38
28 0.135 0.171 0.296- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.229 0.890 0.255- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.104 0.765 0.338- 94 1.88 92 2.25 7 2.38 45 2.38
31 0.073 0.859 0.213- 3 2.38 29 2.38
32 0.791 0.703 0.338- 73 2.10 25 2.38 7 2.38
33 0.854 0.515 0.338- 71 1.88 73 2.14 10 2.38 18 2.38
34 0.541 0.453 0.338- 87 1.92 26 2.38 10 2.38 111 2.42
35 0.416 0.328 0.255- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.604 0.265 0.338- 85 1.89 84 1.92 38 2.38 58 2.38 110 2.78
37 0.573 0.359 0.213- 9 2.38 35 2.38
38 0.448 0.234 0.296- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.541 0.953 0.255- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.510 0.046 0.296- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.729 0.890 0.338- 82 1.97 46 2.38 24 2.38
42 0.698 0.984 0.213- 15 2.38 39 2.38
43 0.416 0.828 0.338- 96 2.07 77 2.20 45 2.38 46 2.38
44 0.291 0.703 0.255- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.260 0.796 0.296- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.573 0.859 0.296- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.479 0.640 0.338- 77 1.96 87 2.05 79 2.18 25 2.38 19 2.38 106 2.87
48 0.448 0.734 0.213- 17 2.38 44 2.38
49 0.166 0.578 0.338- 91 1.86 92 1.97 18 2.38 19 2.38
50 0.135 0.671 0.213- 6 2.38 44 2.38
51 0.041 0.453 0.255- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.354 0.515 0.255- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.229 0.390 0.338- 90 1.89 26 2.38 21 2.38
54 0.198 0.484 0.213- 51 2.38 52 2.38
55 0.916 0.328 0.338- 68 1.88 72 1.98 21 2.38 58 2.38
56 0.885 0.421 0.213- 9 2.38 51 2.38
57 0.791 0.203 0.255- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.760 0.296 0.296- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.979 0.140 0.338- 69 1.96 68 2.11 28 2.38 62 2.38 102 2.67
60 0.666 0.078 0.338- 81 2.00 67 2.13 82 2.13 62 2.38 40 2.38 108 2.82 109 2.85
61 0.635 0.171 0.213- 13 2.38 57 2.38
62 0.823 0.109 0.296- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.760 0.796 0.213- 3 2.38 17 2.38
64 0.510 0.546 0.213- 5 2.38 52 2.38
65 0.846 0.882 0.426- 105 1.74 107 1.75 125 2.05
66 0.891 0.020 0.444- 105 1.68 122 1.68
67 0.754 0.140 0.384- 102 1.75 109 1.79 60 2.13
68 0.931 0.236 0.353- 102 1.77 55 1.88 59 2.11
69 0.975 0.140 0.398- 102 1.80 122 1.82 59 1.96
70 0.746 0.396 0.381- 111 1.73 103 1.73
71 0.916 0.501 0.389- 103 1.80 124 1.84 33 1.88
72 0.944 0.361 0.395- 123 1.80 103 1.82 55 1.98
73 0.775 0.599 0.358- 113 1.83 32 2.10 33 2.14
74 0.884 0.759 0.413- 107 1.81 125 1.85 104 1.85
75 0.994 0.643 0.404- 124 1.71 104 1.77
76 0.005 0.890 0.368- 2 1.58 125 1.76
77 0.444 0.726 0.362- 106 1.87 47 1.96 117 1.98 43 2.20
78 0.672 0.802 0.387- 106 1.78 107 1.81
79 0.589 0.655 0.390- 106 1.77 113 1.77 47 2.18
80 0.414 0.963 0.373- 1 1.77 108 1.88 119 1.91
81 0.571 0.067 0.387- 108 1.78 109 1.78 60 2.00
82 0.672 0.974 0.357- 108 1.81 41 1.97 60 2.13
83 0.395 0.193 0.367- 11 1.63 110 1.82
84 0.540 0.326 0.374- 110 1.86 111 1.87 36 1.92
85 0.596 0.215 0.388- 109 1.79 36 1.89 110 1.99
86 0.404 0.471 0.428- 112 1.80 114 1.87 115 1.92
87 0.531 0.548 0.351- 113 1.82 34 1.92 47 2.05
88 0.632 0.503 0.418- 113 1.79 112 1.81 111 2.00
89 0.116 0.289 0.416- 123 1.69 121 1.72
90 0.238 0.428 0.391- 114 1.87 53 1.89 115 1.95
91 0.154 0.545 0.392- 49 1.86 124 1.88 115 1.95
92 0.194 0.677 0.353- 117 1.84 49 1.97 30 2.25
93 0.354 0.614 0.409- 115 1.87 116 1.88 117 1.99
94 0.102 0.793 0.393- 118 1.87 30 1.88 125 1.98
95 0.216 0.924 0.407- 119 1.70 118 1.73
96 0.323 0.799 0.390- 118 1.82 117 1.88 43 2.07
97 0.059 0.034 0.359- 2 1.70 120 1.77
98 0.201 0.176 0.381- 120 1.81 11 1.83 121 1.87
99 0.295 0.053 0.379- 1 1.74 120 1.84 119 1.89
100 0.338 0.300 0.409- 114 1.81 121 1.84 110 1.93
101 0.582 0.610 0.558- 160 0.97 128 1.44
102 0.873 0.196 0.397- 67 1.75 68 1.77 69 1.80 129 1.96 59 2.67
103 0.856 0.421 0.413- 70 1.73 71 1.80 72 1.82 130 1.97
104 0.920 0.684 0.441- 75 1.77 74 1.85 139 2.01 131 2.02
105 0.857 0.942 0.466- 66 1.68 65 1.74 132 1.96
106 0.557 0.739 0.401- 79 1.77 78 1.78 77 1.87 133 1.94 47 2.87
107 0.768 0.799 0.428- 65 1.75 74 1.81 78 1.81 134 1.98 125 2.73
108 0.559 0.975 0.391- 81 1.78 82 1.81 80 1.88 135 1.95 60 2.82
109 0.635 0.142 0.414- 81 1.78 85 1.79 67 1.79 136 1.97 60 2.85
110 0.463 0.253 0.405- 83 1.82 84 1.86 100 1.93 137 1.98 85 1.99 36 2.78
111 0.618 0.405 0.398- 70 1.73 84 1.87 88 2.00 138 2.08 34 2.42 112 2.67
112 0.529 0.475 0.456- 86 1.80 88 1.81 126 1.97 138 2.14 111 2.67
113 0.645 0.578 0.385- 79 1.77 88 1.79 87 1.82 73 1.83
114 0.315 0.384 0.429- 100 1.81 90 1.87 86 1.87 140 1.99 115 2.80
115 0.289 0.521 0.413- 93 1.87 86 1.92 91 1.95 90 1.95 141 2.11 116 2.68 114 2.80
116 0.315 0.631 0.463- 93 1.88 142 1.98 143 2.01 141 2.10 115 2.68 117 2.76
117 0.304 0.701 0.390- 92 1.84 96 1.88 77 1.98 93 1.99 143 2.14 116 2.76
118 0.226 0.839 0.419- 95 1.73 96 1.82 94 1.87 144 2.02
119 0.325 0.985 0.416- 95 1.70 99 1.89 80 1.91 145 1.96 1 2.64
120 0.164 0.083 0.388- 97 1.77 98 1.81 99 1.84 146 2.01
121 0.217 0.239 0.424- 89 1.72 100 1.84 98 1.87 147 1.97
122 0.983 0.094 0.446- 66 1.68 69 1.82 148 1.98 146 2.18
123 0.009 0.321 0.436- 89 1.69 72 1.80 149 1.98
124 0.023 0.562 0.415- 75 1.71 71 1.84 91 1.88 150 1.98
125 0.984 0.840 0.414- 76 1.76 74 1.85 94 1.98 151 2.01 65 2.05 107 2.73
126 0.522 0.476 0.516- 153 1.09 154 1.10 152 1.10 112 1.97
127 0.665 0.614 0.626- 157 1.10 155 1.10 156 1.10 128 1.52
128 0.566 0.623 0.601- 159 1.10 158 1.11 101 1.44 127 1.52
129 0.839 0.247 0.446- 161 1.10 163 1.10 162 1.10 102 1.96
130 0.822 0.421 0.472- 164 1.09 166 1.10 165 1.10 103 1.97
131 0.994 0.716 0.494- 167 1.10 169 1.10 168 1.10 104 2.02
132 0.811 0.936 0.523- 172 1.10 171 1.10 170 1.10 105 1.96
133 0.492 0.746 0.454- 175 1.09 173 1.10 174 1.10 106 1.94
134 0.722 0.774 0.485- 178 1.09 177 1.10 176 1.10 107 1.98
135 0.574 0.928 0.443- 180 1.10 181 1.10 179 1.10 108 1.95
136 0.650 0.119 0.473- 183 1.10 182 1.10 184 1.10 109 1.97
137 0.473 0.220 0.462- 185 1.10 187 1.10 186 1.10 110 1.98
138 0.573 0.373 0.457- 189 1.10 188 1.10 190 1.11 111 2.08 112 2.14
139 0.782 0.625 0.458- 193 1.10 191 1.10 192 1.10 104 2.01
140 0.293 0.368 0.489- 195 1.09 194 1.09 196 1.10 114 1.99
141 0.252 0.527 0.476- 199 1.10 197 1.10 198 1.11 116 2.10 115 2.11
142 0.340 0.657 0.522- 201 1.09 202 1.10 200 1.10 116 1.98
143 0.208 0.692 0.445- 205 1.09 203 1.11 204 1.11 116 2.01 117 2.14
144 0.275 0.843 0.478- 207 1.10 206 1.10 208 1.10 118 2.02
145 0.378 0.017 0.471- 211 1.10 209 1.10 210 1.10 119 1.96
146 0.138 0.055 0.447- 212 1.10 214 1.10 213 1.10 120 2.01 122 2.18
147 0.223 0.199 0.479- 216 1.09 217 1.09 215 1.10 121 1.97
148 0.963 0.143 0.498- 218 1.10 219 1.10 220 1.11 122 1.98
149 0.025 0.349 0.494- 222 1.10 221 1.10 223 1.10 123 1.98
150 0.011 0.542 0.474- 226 1.09 225 1.10 224 1.10 124 1.98
151 0.030 0.878 0.469- 229 1.09 228 1.10 227 1.11 125 2.01
152 0.604 0.484 0.529- 126 1.10
153 0.476 0.512 0.530- 126 1.09
154 0.484 0.423 0.524- 126 1.10
155 0.684 0.561 0.623- 127 1.10
156 0.652 0.625 0.658- 127 1.10
157 0.736 0.651 0.616- 127 1.10
158 0.544 0.676 0.604- 128 1.11
159 0.495 0.585 0.610- 128 1.10
160 0.655 0.631 0.550- 101 0.97
161 0.876 0.281 0.471- 129 1.10
162 0.770 0.271 0.435- 129 1.10
163 0.806 0.201 0.464- 129 1.10
164 0.890 0.435 0.493- 130 1.09
165 0.768 0.460 0.476- 130 1.10
166 0.777 0.371 0.482- 130 1.10
167 0.068 0.755 0.495- 131 1.10
168 0.934 0.738 0.513- 131 1.10
169 0.013 0.671 0.511- 131 1.10
170 0.863 0.977 0.540- 132 1.10
171 0.727 0.945 0.526- 132 1.10
172 0.817 0.886 0.538- 132 1.10
173 0.405 0.749 0.453- 133 1.10
174 0.505 0.702 0.473- 133 1.10
175 0.526 0.792 0.472- 133 1.09
176 0.797 0.775 0.502- 134 1.10
177 0.679 0.814 0.498- 134 1.10
178 0.672 0.724 0.490- 134 1.09
179 0.607 0.967 0.466- 135 1.10
180 0.500 0.898 0.456- 135 1.10
181 0.632 0.892 0.439- 135 1.10
182 0.668 0.162 0.494- 136 1.10
183 0.576 0.087 0.484- 136 1.10
184 0.716 0.088 0.474- 136 1.10
185 0.424 0.244 0.484- 137 1.10
186 0.443 0.164 0.463- 137 1.10
187 0.556 0.227 0.474- 137 1.10
188 0.618 0.393 0.485- 138 1.10
189 0.495 0.345 0.467- 138 1.10
190 0.620 0.333 0.446- 138 1.11
191 0.773 0.627 0.492- 139 1.10
192 0.706 0.641 0.447- 139 1.10
193 0.781 0.570 0.450- 139 1.10
194 0.307 0.415 0.508- 140 1.09
195 0.214 0.340 0.497- 140 1.09
196 0.353 0.336 0.499- 140 1.10
197 0.194 0.549 0.495- 141 1.10
198 0.202 0.476 0.468- 141 1.11
199 0.316 0.514 0.496- 141 1.10
200 0.258 0.656 0.534- 142 1.10
201 0.381 0.621 0.540- 142 1.09
202 0.384 0.710 0.526- 142 1.10
203 0.146 0.700 0.422- 143 1.11
204 0.157 0.648 0.461- 143 1.11
205 0.215 0.735 0.467- 143 1.09
206 0.355 0.827 0.482- 144 1.10
207 0.282 0.897 0.489- 144 1.10
208 0.222 0.813 0.501- 144 1.10
209 0.409 0.073 0.472- 145 1.10
210 0.310 0.007 0.492- 145 1.10
211 0.442 0.990 0.483- 145 1.10
212 0.106 0.059 0.478- 146 1.10
213 0.133 0.999 0.441- 146 1.10
214 0.223 0.078 0.453- 146 1.10
215 0.250 0.241 0.501- 147 1.10
216 0.143 0.175 0.490- 147 1.09
217 0.279 0.161 0.483- 147 1.09
218 0.988 0.199 0.501- 148 1.10
219 0.876 0.131 0.506- 148 1.10
220 0.005 0.118 0.522- 148 1.11
221 0.078 0.399 0.500- 149 1.10
222 0.949 0.351 0.510- 149 1.10
223 0.064 0.309 0.508- 149 1.10
224 0.059 0.584 0.492- 150 1.10
225 0.927 0.545 0.483- 150 1.10
226 0.031 0.493 0.486- 150 1.09
227 0.027 0.935 0.470- 151 1.11
228 0.970 0.852 0.492- 151 1.10
229 0.109 0.876 0.483- 151 1.09
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 0.0000000000)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained 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 : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.353813130 0.015169700 0.338155390
0.041313130 0.952669700 0.338155390
0.916313130 0.827669700 0.254608470
0.197563130 0.983919700 0.296381930
0.666313130 0.577669700 0.254608470
0.978813130 0.640169700 0.254608470
0.947563130 0.733919700 0.296381930
0.822563130 0.608919700 0.212835010
0.728813130 0.390169700 0.254608470
0.697563130 0.483919700 0.296381930
0.291313130 0.202669700 0.338155390
0.166313130 0.077669700 0.254608470
0.478813130 0.140169700 0.254608470
0.322563130 0.108919700 0.212835010
0.853813130 0.015169700 0.254608470
0.385063130 0.921419700 0.212835010
0.603813130 0.765169700 0.254608470
0.010063130 0.546419700 0.296381930
0.322563130 0.608919700 0.296381930
0.103813130 0.265169700 0.254608470
0.072563130 0.358919700 0.296381930
0.947563130 0.233919700 0.212835010
0.010063130 0.046419700 0.212835010
0.885063130 0.921419700 0.296381930
0.635063130 0.671419700 0.296381930
0.385063130 0.421419700 0.296381930
0.260063130 0.296419700 0.212835010
0.135063130 0.171419700 0.296381930
0.228813130 0.890169700 0.254608470
0.103813130 0.765169700 0.338155390
0.072563130 0.858919700 0.212835010
0.791313130 0.702669700 0.338155390
0.853813130 0.515169700 0.338155390
0.541313130 0.452669700 0.338155390
0.416313130 0.327669700 0.254608470
0.603813130 0.265169700 0.338155390
0.572563130 0.358919700 0.212835010
0.447563130 0.233919700 0.296381930
0.541313130 0.952669700 0.254608470
0.510063130 0.046419700 0.296381930
0.728813130 0.890169700 0.338155390
0.697563130 0.983919700 0.212835010
0.416313130 0.827669700 0.338155390
0.291313130 0.702669700 0.254608470
0.260063130 0.796419700 0.296381930
0.572563130 0.858919700 0.296381930
0.478813130 0.640169700 0.338155390
0.447563130 0.733919700 0.212835010
0.166313130 0.577669700 0.338155390
0.135063130 0.671419700 0.212835010
0.041313130 0.452669700 0.254608470
0.353813130 0.515169700 0.254608470
0.228813130 0.390169700 0.338155390
0.197563130 0.483919700 0.212835010
0.916313130 0.327669700 0.338155390
0.885063130 0.421419700 0.212835010
0.791313130 0.202669700 0.254608470
0.760063130 0.296419700 0.296381930
0.978813130 0.140169700 0.338155390
0.666313130 0.077669700 0.338155390
0.635063130 0.171419700 0.212835010
0.822563130 0.108919700 0.296381930
0.760063130 0.796419700 0.212835010
0.510063130 0.546419700 0.212835010
0.845954280 0.881574670 0.426076240
0.891321240 0.020406960 0.444216690
0.754094630 0.140110300 0.384157290
0.930691260 0.236254740 0.352534180
0.975480610 0.140167190 0.397998620
0.746291710 0.395858600 0.381275130
0.916350080 0.500660390 0.388958520
0.944177890 0.361014570 0.394774920
0.774819670 0.598985850 0.358119540
0.883982720 0.759466600 0.412592010
0.993811220 0.642911220 0.404421730
0.004762410 0.889671470 0.368293180
0.444359010 0.726495620 0.362283860
0.671690490 0.801622760 0.387403030
0.588561590 0.655232550 0.390347200
0.414412090 0.962794490 0.372514310
0.570623700 0.067444910 0.387351150
0.671817150 0.973512960 0.356630650
0.395289440 0.193454470 0.366689920
0.540340480 0.325638840 0.374127080
0.595650420 0.215264390 0.387889560
0.404130130 0.470549250 0.427697460
0.530830910 0.547832640 0.350799460
0.632314830 0.503363020 0.417712430
0.116116290 0.288752800 0.416000150
0.237989100 0.428134130 0.391307310
0.154058390 0.544589050 0.391525970
0.194052850 0.676756840 0.353202980
0.354165570 0.614218630 0.409253280
0.102266430 0.792648610 0.393073800
0.216109800 0.923604750 0.406636090
0.323377450 0.798740570 0.389630010
0.059349570 0.033949820 0.358714320
0.201168580 0.175509560 0.381203280
0.294706150 0.053217740 0.378666270
0.338327010 0.300388690 0.409418200
0.581941320 0.610136180 0.557911040
0.872861450 0.195628240 0.397453860
0.856072170 0.420662090 0.413070890
0.920460890 0.683855500 0.440798420
0.857346690 0.941568770 0.465675050
0.557158840 0.738989680 0.400739310
0.768370640 0.798603530 0.428294370
0.558769840 0.975390640 0.391299830
0.634608270 0.142386420 0.414268590
0.463216620 0.253388680 0.404649190
0.618024090 0.405435750 0.397780820
0.529351260 0.475074670 0.455725790
0.644783360 0.577557190 0.384589000
0.315289530 0.383569160 0.429197800
0.288873140 0.520940150 0.413174910
0.315123820 0.630970810 0.463350790
0.303525520 0.701015460 0.390464870
0.225912370 0.838520370 0.419311430
0.325458230 0.985301220 0.416334700
0.163948170 0.082708460 0.387932640
0.216644830 0.239075820 0.424311940
0.982727110 0.093762450 0.445822710
0.009233540 0.321063740 0.435719540
0.023094250 0.561675880 0.414771780
0.983955310 0.840493700 0.413603530
0.522413610 0.475897260 0.515764590
0.665252710 0.614415140 0.625779440
0.565953410 0.623035590 0.600510350
0.838862950 0.246888320 0.446235920
0.821689420 0.421070360 0.471866900
0.994053380 0.716203790 0.493817550
0.811178660 0.935651710 0.522890310
0.491876930 0.746250690 0.454142380
0.721511580 0.774289380 0.484916560
0.573744080 0.928232210 0.442899340
0.649821670 0.119338060 0.472505930
0.472600030 0.219867900 0.461600720
0.573499890 0.373370990 0.456913590
0.781587880 0.625042450 0.458415600
0.293194700 0.368315240 0.488946370
0.251567830 0.526654730 0.475777910
0.340357010 0.656879110 0.521601490
0.208481310 0.692290790 0.445053260
0.274793360 0.842749940 0.478282630
0.378361430 0.017173140 0.470508030
0.137987060 0.055270600 0.446638380
0.223293190 0.198665720 0.479244690
0.962640830 0.142744340 0.497766660
0.024876030 0.349461910 0.493645110
0.011105230 0.542094490 0.474124630
0.029783960 0.877790000 0.469368970
0.604339290 0.483984830 0.529307260
0.475672860 0.512119370 0.530326530
0.484426670 0.422603120 0.523600820
0.683889830 0.561329180 0.622621070
0.652246220 0.624632830 0.658351990
0.735921620 0.651425290 0.615613420
0.543588020 0.675636690 0.604366870
0.495335010 0.584963800 0.609823780
0.654828340 0.631478700 0.550380740
0.876193600 0.280945550 0.470817860
0.769777830 0.271037320 0.435354300
0.806093910 0.200644800 0.464299410
0.889884960 0.435061230 0.492531390
0.768489440 0.460495430 0.476487400
0.777460110 0.371007540 0.482351000
0.068025300 0.754956500 0.494538220
0.934070920 0.737585570 0.512804090
0.012543550 0.670768390 0.510995160
0.862670850 0.977386140 0.539811320
0.726889620 0.945221980 0.526295650
0.817301230 0.886161410 0.538084940
0.404750520 0.749200350 0.453189100
0.504663660 0.701758460 0.473190410
0.525585250 0.792193100 0.471897090
0.797383230 0.775364590 0.502334960
0.678587870 0.813976130 0.498405120
0.672293260 0.723505120 0.490445440
0.606980410 0.967270110 0.465804880
0.499642710 0.898213490 0.455668450
0.632458620 0.892288720 0.438714950
0.668402730 0.162288150 0.494400270
0.576094120 0.086734670 0.483930530
0.715664230 0.087520740 0.474155660
0.423620640 0.243695660 0.483740300
0.442915050 0.163723260 0.463097370
0.555646200 0.227240620 0.473647320
0.617844020 0.392741240 0.484598700
0.495409170 0.344961970 0.467264680
0.620253760 0.333350220 0.445775840
0.773473020 0.626663790 0.491933990
0.706267150 0.641089480 0.446640350
0.781143730 0.570305100 0.450401260
0.306824970 0.415471860 0.507614350
0.213802570 0.339965050 0.497256380
0.352674910 0.335897030 0.499286460
0.193577360 0.549302790 0.494816870
0.201865890 0.476043060 0.468116450
0.315893270 0.514328650 0.496035250
0.258121840 0.655585580 0.534293430
0.380856660 0.621021250 0.539555670
0.384049230 0.709699190 0.526339890
0.146112160 0.699785540 0.422047190
0.156512970 0.648403920 0.460677400
0.214758050 0.734847060 0.466993700
0.355248720 0.827342350 0.482404220
0.282401740 0.896960520 0.488757170
0.221571360 0.812533140 0.500902250
0.409291400 0.073064060 0.471923290
0.309529750 0.007258220 0.491899970
0.441563960 0.989813190 0.482860220
0.106397240 0.058862910 0.477932170
0.133114890 0.999001000 0.440931500
0.222938400 0.077777630 0.453386230
0.250175400 0.241203920 0.500687150
0.143185050 0.174648070 0.489975490
0.279211320 0.161187890 0.483418300
0.988330430 0.198928670 0.501126360
0.875821000 0.130937060 0.505650060
0.005073530 0.118039460 0.522045620
0.078402010 0.398813250 0.499501130
0.949123060 0.351173890 0.510345930
0.063842890 0.308654840 0.508252430
0.059026370 0.583932760 0.491916370
0.926625290 0.544722560 0.482640280
0.030513780 0.492869200 0.485756960
0.026799190 0.934661090 0.469524030
0.970335410 0.852433550 0.491760930
0.109171380 0.875544800 0.483057950
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
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 661
number of dos NEDOS = 301 number of ions NIONS = 229
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 2018 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 28 36 37 24 26 78
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 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. 20.34 31.75 53.37*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.355E-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 72.61 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 14.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1092.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.27 231.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.848303 1.603060 9.790999 0.719618
Thomas-Fermi vector in A = 1.963945
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 115
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 : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.35381313 0.01516970 0.33815539
0.04131313 0.95266970 0.33815539
0.91631313 0.82766970 0.25460847
0.19756313 0.98391970 0.29638193
0.66631313 0.57766970 0.25460847
0.97881313 0.64016970 0.25460847
0.94756313 0.73391970 0.29638193
0.82256313 0.60891970 0.21283501
0.72881313 0.39016970 0.25460847
0.69756313 0.48391970 0.29638193
0.29131313 0.20266970 0.33815539
0.16631313 0.07766970 0.25460847
0.47881313 0.14016970 0.25460847
0.32256313 0.10891970 0.21283501
0.85381313 0.01516970 0.25460847
0.38506313 0.92141970 0.21283501
0.60381313 0.76516970 0.25460847
0.01006313 0.54641970 0.29638193
0.32256313 0.60891970 0.29638193
0.10381313 0.26516970 0.25460847
0.07256313 0.35891970 0.29638193
0.94756313 0.23391970 0.21283501
0.01006313 0.04641970 0.21283501
0.88506313 0.92141970 0.29638193
0.63506313 0.67141970 0.29638193
0.38506313 0.42141970 0.29638193
0.26006313 0.29641970 0.21283501
0.13506313 0.17141970 0.29638193
0.22881313 0.89016970 0.25460847
0.10381313 0.76516970 0.33815539
0.07256313 0.85891970 0.21283501
0.79131313 0.70266970 0.33815539
0.85381313 0.51516970 0.33815539
0.54131313 0.45266970 0.33815539
0.41631313 0.32766970 0.25460847
0.60381313 0.26516970 0.33815539
0.57256313 0.35891970 0.21283501
0.44756313 0.23391970 0.29638193
0.54131313 0.95266970 0.25460847
0.51006313 0.04641970 0.29638193
0.72881313 0.89016970 0.33815539
0.69756313 0.98391970 0.21283501
0.41631313 0.82766970 0.33815539
0.29131313 0.70266970 0.25460847
0.26006313 0.79641970 0.29638193
0.57256313 0.85891970 0.29638193
0.47881313 0.64016970 0.33815539
0.44756313 0.73391970 0.21283501
0.16631313 0.57766970 0.33815539
0.13506313 0.67141970 0.21283501
0.04131313 0.45266970 0.25460847
0.35381313 0.51516970 0.25460847
0.22881313 0.39016970 0.33815539
0.19756313 0.48391970 0.21283501
0.91631313 0.32766970 0.33815539
0.88506313 0.42141970 0.21283501
0.79131313 0.20266970 0.25460847
0.76006313 0.29641970 0.29638193
0.97881313 0.14016970 0.33815539
0.66631313 0.07766970 0.33815539
0.63506313 0.17141970 0.21283501
0.82256313 0.10891970 0.29638193
0.76006313 0.79641970 0.21283501
0.51006313 0.54641970 0.21283501
0.84595428 0.88157467 0.42607624
0.89132124 0.02040696 0.44421669
0.75409463 0.14011030 0.38415729
0.93069126 0.23625474 0.35253418
0.97548061 0.14016719 0.39799862
0.74629171 0.39585860 0.38127513
0.91635008 0.50066039 0.38895852
0.94417789 0.36101457 0.39477492
0.77481967 0.59898585 0.35811954
0.88398272 0.75946660 0.41259201
0.99381122 0.64291122 0.40442173
0.00476241 0.88967147 0.36829318
0.44435901 0.72649562 0.36228386
0.67169049 0.80162276 0.38740303
0.58856159 0.65523255 0.39034720
0.41441209 0.96279449 0.37251431
0.57062370 0.06744491 0.38735115
0.67181715 0.97351296 0.35663065
0.39528944 0.19345447 0.36668992
0.54034048 0.32563884 0.37412708
0.59565042 0.21526439 0.38788956
0.40413013 0.47054925 0.42769746
0.53083091 0.54783264 0.35079946
0.63231483 0.50336302 0.41771243
0.11611629 0.28875280 0.41600015
0.23798910 0.42813413 0.39130731
0.15405839 0.54458905 0.39152597
0.19405285 0.67675684 0.35320298
0.35416557 0.61421863 0.40925328
0.10226643 0.79264861 0.39307380
0.21610980 0.92360475 0.40663609
0.32337745 0.79874057 0.38963001
0.05934957 0.03394982 0.35871432
0.20116858 0.17550956 0.38120328
0.29470615 0.05321774 0.37866627
0.33832701 0.30038869 0.40941820
0.58194132 0.61013618 0.55791104
0.87286145 0.19562824 0.39745386
0.85607217 0.42066209 0.41307089
0.92046089 0.68385550 0.44079842
0.85734669 0.94156877 0.46567505
0.55715884 0.73898968 0.40073931
0.76837064 0.79860353 0.42829437
0.55876984 0.97539064 0.39129983
0.63460827 0.14238642 0.41426859
0.46321662 0.25338868 0.40464919
0.61802409 0.40543575 0.39778082
0.52935126 0.47507467 0.45572579
0.64478336 0.57755719 0.38458900
0.31528953 0.38356916 0.42919780
0.28887314 0.52094015 0.41317491
0.31512382 0.63097081 0.46335079
0.30352552 0.70101546 0.39046487
0.22591237 0.83852037 0.41931143
0.32545823 0.98530122 0.41633470
0.16394817 0.08270846 0.38793264
0.21664483 0.23907582 0.42431194
0.98272711 0.09376245 0.44582271
0.00923354 0.32106374 0.43571954
0.02309425 0.56167588 0.41477178
0.98395531 0.84049370 0.41360353
0.52241361 0.47589726 0.51576459
0.66525271 0.61441514 0.62577944
0.56595341 0.62303559 0.60051035
0.83886295 0.24688832 0.44623592
0.82168942 0.42107036 0.47186690
0.99405338 0.71620379 0.49381755
0.81117866 0.93565171 0.52289031
0.49187693 0.74625069 0.45414238
0.72151158 0.77428938 0.48491656
0.57374408 0.92823221 0.44289934
0.64982167 0.11933806 0.47250593
0.47260003 0.21986790 0.46160072
0.57349989 0.37337099 0.45691359
0.78158788 0.62504245 0.45841560
0.29319470 0.36831524 0.48894637
0.25156783 0.52665473 0.47577791
0.34035701 0.65687911 0.52160149
0.20848131 0.69229079 0.44505326
0.27479336 0.84274994 0.47828263
0.37836143 0.01717314 0.47050803
0.13798706 0.05527060 0.44663838
0.22329319 0.19866572 0.47924469
0.96264083 0.14274434 0.49776666
0.02487603 0.34946191 0.49364511
0.01110523 0.54209449 0.47412463
0.02978396 0.87779000 0.46936897
0.60433929 0.48398483 0.52930726
0.47567286 0.51211937 0.53032653
0.48442667 0.42260312 0.52360082
0.68388983 0.56132918 0.62262107
0.65224622 0.62463283 0.65835199
0.73592162 0.65142529 0.61561342
0.54358802 0.67563669 0.60436687
0.49533501 0.58496380 0.60982378
0.65482834 0.63147870 0.55038074
0.87619360 0.28094555 0.47081786
0.76977783 0.27103732 0.43535430
0.80609391 0.20064480 0.46429941
0.88988496 0.43506123 0.49253139
0.76848944 0.46049543 0.47648740
0.77746011 0.37100754 0.48235100
0.06802530 0.75495650 0.49453822
0.93407092 0.73758557 0.51280409
0.01254355 0.67076839 0.51099516
0.86267085 0.97738614 0.53981132
0.72688962 0.94522198 0.52629565
0.81730123 0.88616141 0.53808494
0.40475052 0.74920035 0.45318910
0.50466366 0.70175846 0.47319041
0.52558525 0.79219310 0.47189709
0.79738323 0.77536459 0.50233496
0.67858787 0.81397613 0.49840512
0.67229326 0.72350512 0.49044544
0.60698041 0.96727011 0.46580488
0.49964271 0.89821349 0.45566845
0.63245862 0.89228872 0.43871495
0.66840273 0.16228815 0.49440027
0.57609412 0.08673467 0.48393053
0.71566423 0.08752074 0.47415566
0.42362064 0.24369566 0.48374030
0.44291505 0.16372326 0.46309737
0.55564620 0.22724062 0.47364732
0.61784402 0.39274124 0.48459870
0.49540917 0.34496197 0.46726468
0.62025376 0.33335022 0.44577584
0.77347302 0.62666379 0.49193399
0.70626715 0.64108948 0.44664035
0.78114373 0.57030510 0.45040126
0.30682497 0.41547186 0.50761435
0.21380257 0.33996505 0.49725638
0.35267491 0.33589703 0.49928646
0.19357736 0.54930279 0.49481687
0.20186589 0.47604306 0.46811645
0.31589327 0.51432865 0.49603525
0.25812184 0.65558558 0.53429343
0.38085666 0.62102125 0.53955567
0.38404923 0.70969919 0.52633989
0.14611216 0.69978554 0.42204719
0.15651297 0.64840392 0.46067740
0.21475805 0.73484706 0.46699370
0.35524872 0.82734235 0.48240422
0.28240174 0.89696052 0.48875717
0.22157136 0.81253314 0.50090225
0.40929140 0.07306406 0.47192329
0.30952975 0.00725822 0.49189997
0.44156396 0.98981319 0.48286022
0.10639724 0.05886291 0.47793217
0.13311489 0.99900100 0.44093150
0.22293840 0.07777763 0.45338623
0.25017540 0.24120392 0.50068715
0.14318505 0.17464807 0.48997549
0.27921132 0.16118789 0.48341830
0.98833043 0.19892867 0.50112636
0.87582100 0.13093706 0.50565006
0.00507353 0.11803946 0.52204562
0.07840201 0.39881325 0.49950113
0.94912306 0.35117389 0.51034593
0.06384289 0.30865484 0.50825243
0.05902637 0.58393276 0.49191637
0.92662529 0.54472256 0.48264028
0.03051378 0.49286920 0.48575696
0.02679919 0.93466109 0.46952403
0.97033541 0.85243355 0.49176093
0.10917138 0.87554480 0.48305795
position of ions in cartesian coordinates (Angst):
4.36629491 0.29170884 11.06681145
-2.38931554 18.31955626 11.06681145
8.90426585 15.91584327 8.33257140
-0.53593589 18.92048451 9.69969142
6.54862864 11.10841729 8.33257140
10.25538794 12.31027379 8.33257140
9.57982690 14.11305853 9.69969142
8.40200829 11.70934554 6.96545137
7.89975073 7.50284781 8.33257140
7.22418969 9.30563255 9.69969142
3.01517282 3.89727832 11.06681145
1.83735422 1.49356533 8.33257140
5.54411352 2.69542183 8.33257140
3.69073387 2.09449358 6.96545137
10.60199491 0.29170884 8.33257140
1.99300481 17.71862802 6.96545137
5.19750655 14.71398678 8.33257140
-1.54045101 10.50748905 9.69969142
2.16630829 11.70934554 9.69969142
0.48623212 5.09913482 8.33257140
-0.18932892 6.90191956 9.69969142
11.10425247 4.49820657 6.96545137
-0.01602544 0.89263709 6.96545137
8.22870481 17.71862802 9.69969142
5.87306760 12.91120204 9.69969142
3.51743038 8.10377606 9.69969142
2.33961178 5.70006307 6.96545137
1.16179317 3.29635008 9.69969142
0.13962516 17.11769977 8.33257140
-1.03819345 14.71398678 11.06681145
-1.71375450 16.51677152 6.96545137
7.72644725 13.51213028 11.06681145
9.07756934 9.90656080 11.06681145
5.37081003 8.70470430 11.06681145
4.19299143 6.30099131 8.33257140
6.72193212 5.09913482 11.06681145
6.04637108 6.90191956 6.96545137
4.86855247 4.49820657 9.69969142
3.84638446 18.31955626 8.33257140
6.21967456 0.89263709 9.69969142
6.37532516 17.11769977 11.06681145
5.69976411 18.92048451 6.96545137
2.66856585 15.91584327 11.06681145
1.49074725 13.51213028 8.33257140
0.81518620 15.31491503 9.69969142
4.52194550 16.51677152 9.69969142
4.01968794 12.31027379 11.06681145
3.34412690 14.11305853 6.96545137
0.31292864 11.10841729 11.06681145
-0.36263240 12.91120204 6.96545137
-0.86488997 8.70470430 8.33257140
2.84186934 9.90656080 8.33257140
1.66405073 7.50284781 11.06681145
0.98848969 9.30563255 6.96545137
10.42869143 6.30099131 11.06681145
9.75313038 8.10377606 6.96545137
9.25087282 3.89727832 8.33257140
8.57531178 5.70006307 9.69969142
11.77981352 2.69542183 11.06681145
8.07305422 1.49356533 11.06681145
7.39749317 3.29635008 6.96545137
9.92643387 2.09449358 9.69969142
7.05088620 15.31491503 6.96545137
4.69524899 10.50748905 6.96545137
7.86244426 16.95241989 13.94419711
11.05380593 0.39241980 14.53787961
8.97744032 2.69427959 12.57231563
10.88671744 4.54310870 11.53738611
11.73825998 2.69537356 13.02530084
8.10038848 7.61224367 12.47799118
9.90172938 9.62755106 12.72944548
10.67454045 6.94220329 12.91979881
7.83686733 11.51832055 11.72017819
8.70900148 14.60431786 13.50289871
10.43407664 12.36299241 13.23550996
-2.65308196 17.10811895 12.05313090
3.32680195 13.97029567 11.85646389
5.93289230 15.41496833 12.67853896
5.34248050 12.59992794 12.77489281
2.23288185 18.51425298 12.19127582
6.91084692 1.29694565 12.67684109
5.41040430 18.72036598 11.67145128
4.33999884 3.72007218 12.00066101
5.74597791 6.26193848 12.24405695
6.77228556 4.13947048 12.69446163
3.60543388 9.04852276 13.99725477
4.94994444 10.53465946 11.48061393
6.35117225 9.67952184 13.67047470
0.56776839 5.55263085 13.61443691
1.66274003 8.23289256 12.80631433
0.26095285 10.47228619 12.81347042
0.35677984 13.01383366 11.55927393
2.54427931 11.81124240 13.39363209
-1.14126207 15.24239808 12.86412625
-0.12074164 17.76064588 13.30797932
1.59772842 15.35954467 12.75142134
0.63666428 0.65284499 11.73964355
1.97375130 3.37499687 12.47563974
3.51314531 1.02336138 12.39261102
3.30357107 5.77638557 13.39902943
5.39740858 11.73273809 18.25875461
10.28936290 3.76187313 13.00747248
9.39388236 8.08920744 13.51857102
9.39446232 13.15033879 14.42600989
7.82161048 18.10608867 15.24014736
4.69548122 14.21055275 13.11499540
7.14783431 15.35690943 14.01678985
3.99482131 18.75647321 12.80606954
7.48033858 2.73804870 13.55776814
5.00441539 4.87258929 13.24295404
6.47151238 7.79640943 13.01817290
5.15331935 9.13554524 14.91453793
6.28046529 11.10625376 12.58644420
2.76265657 7.37592138 14.04635640
2.01438350 10.01752484 13.52197528
2.00629913 12.13338186 15.16408130
1.64809638 13.48031974 12.77874380
0.26091974 16.12449845 13.72280517
1.05488301 18.94705073 13.62538573
1.79249742 1.59045920 12.69587151
1.97295774 4.59735723 13.88645686
11.97011513 1.80302415 14.59043983
-0.86372038 6.17396066 14.25979339
-1.42444852 10.80086087 13.57423604
9.70876007 16.16244500 13.53600273
5.06428919 9.15136341 16.87942774
6.42337234 11.81502123 20.47988373
5.15868858 11.98078993 19.65290222
9.70906966 4.74758929 14.60396295
8.96383658 8.09705835 15.44278804
10.21363857 13.77238683 16.16116696
7.26387075 17.99230536 17.11263118
3.85918667 14.35017982 14.86271767
6.63756645 14.88935553 15.86986426
4.32535008 17.84963057 14.49476670
7.74034199 2.29483556 15.46370157
5.22363951 4.22799462 15.10680676
6.01399396 7.17981359 14.95341106
7.84183369 12.01938125 15.00256734
2.53361004 7.08259301 16.00174785
1.53171116 10.12741453 15.57078366
2.24200178 12.63159080 17.07045196
0.48936224 13.31254692 14.56525804
0.85763879 16.20583182 15.65275563
4.66633839 0.33023440 15.39831630
1.55237999 1.06283727 14.61713426
2.17907648 3.82028297 15.68424097
11.57027260 2.74493139 16.29040948
-0.75521843 6.72004906 16.15552351
-1.51426764 10.42431654 15.51667677
-2.30480337 16.87964180 15.36103828
6.06135932 9.30688498 17.32263870
4.37093078 9.84790386 17.35599635
4.75302476 8.12653287 17.13588404
6.81765451 10.79419393 20.37651976
6.23001099 12.01150438 21.54588558
7.19187415 12.52671545 20.14718040
4.71938793 12.99229351 19.77911455
4.39405349 11.24868068 19.95770285
6.24134160 12.14314843 18.01231048
10.07079970 5.40249974 15.40845610
8.77385478 5.21196741 14.24784018
9.44138346 3.85834010 15.19512679
9.77167436 8.36609864 16.11907480
8.18015718 8.85519078 15.59400314
8.56486925 7.13436515 15.78590118
-1.45337927 14.51758997 16.18475233
9.40038346 14.18355213 16.78253945
-1.88863735 12.89867754 16.72333860
7.77880838 18.79484609 17.66640507
6.18349009 18.17633881 17.22407774
7.49111633 17.04062154 17.60990583
2.76360529 14.40690091 14.83151968
4.15430528 13.49460741 15.48610255
4.13950504 15.23363876 15.44377606
7.58051399 14.91003150 16.43991624
5.98124870 15.65251998 16.31130436
6.17857875 13.91278924 16.05080791
4.62083290 18.60031783 15.24439631
3.49272486 17.27237947 14.91266136
5.16718894 17.15844790 14.35782417
7.84112539 3.12075307 16.18023764
6.92025911 1.66788202 15.83759446
8.65849717 1.68299792 15.51769228
4.54015066 4.68619539 15.83136880
5.02460291 3.14834981 15.15578763
6.23686319 4.36976984 15.50105584
6.50797033 7.55229776 15.85946165
5.12670822 6.63351655 15.29217118
6.71909754 6.41022603 14.58890592
7.73568680 12.05055914 16.09952369
6.85355374 12.32796089 14.61719873
8.00318055 10.96679822 14.74028204
2.55982507 7.98940085 16.61269483
1.62991454 6.53742725 16.27370955
3.37424983 6.45920043 16.34014798
0.73943824 10.56293001 16.19387170
1.06616583 9.15416710 15.32004706
2.37151983 9.89038766 16.23374563
1.22035787 12.60671660 17.48582108
2.85641440 11.94205477 17.65803841
2.62586438 13.64730530 17.22552558
-0.31131876 13.45666874 13.81233839
-0.02495118 12.46861540 15.07658927
0.43789424 14.13089139 15.28330282
1.90800521 15.90954843 15.78764291
0.78724595 17.24828523 15.99555590
0.28601246 15.62477171 16.39302794
4.88167532 1.40500024 15.44463351
3.83814009 0.13957342 16.09841032
2.48912769 19.03381458 15.80256642
1.14745829 1.13191633 15.64128613
-1.38567631 19.21049345 14.43036520
2.54322155 1.49564080 14.83797115
2.38464263 4.63827997 16.38598836
1.25324206 3.35843068 16.03542786
2.99071817 3.09959540 15.82083070
11.71936022 3.82533943 16.40036238
10.52350641 2.51788090 16.54840951
-0.29661072 2.26986387 17.08498701
-0.23813941 7.66906072 16.34717348
10.76621641 6.75296993 16.70209125
-0.14483245 5.93534119 16.63357728
-1.04418260 11.22885408 16.09894704
9.89553664 10.47485355 15.79536844
-1.12213527 9.47772879 15.89736803
-2.51541912 17.97325603 15.36611293
9.50249802 16.39204478 16.09385996
-1.30788582 16.83646727 15.80903753
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 142622
maximum and minimum number of plane-waves per node : 142622 142619
maximum number of plane-waves: 142622
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -31 IZMIN= -53
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 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 4127009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31125. kBytes
fftplans : 269148. kBytes
grid : 735019. kBytes
one-center: 3561. kBytes
wavefun : 3058156. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1092.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1915
Maximum index for augmentation-charges 4756 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2828
total energy-change (2. order) : 0.1189173E+05 (-0.3893922E+05)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -603108.17241281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.55550580
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = -0.02750528
eigenvalues EBANDS = -4979.18139668
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11891.72793552 eV
energy without entropy = 11891.75544080 energy(sigma->0) = 11891.73710394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3140
total energy-change (2. order) :-0.1066079E+05 (-0.1025983E+05)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -603108.17241281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.55550580
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = -0.00112346
eigenvalues EBANDS = -15639.99285096
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1230.94286305 eV
energy without entropy = 1230.94398652 energy(sigma->0) = 1230.94323754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2343210E+04 (-0.2296696E+04)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -603108.17241281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.55550580
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.01871423
eigenvalues EBANDS = -17983.22270930
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1112.26715759 eV
energy without entropy = -1112.28587182 energy(sigma->0) = -1112.27339567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) :-0.2303693E+03 (-0.2267777E+03)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -603108.17241281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.55550580
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08687643
eigenvalues EBANDS = -18213.66020641
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1342.63649250 eV
energy without entropy = -1342.72336893 energy(sigma->0) = -1342.66545131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1138789E+02 (-0.1133642E+02)
number of electron 1091.9997483 magnetization
augmentation part 330.4770103 magnetization
Broyden mixing:
rms(total) = 0.67196E+01 rms(broyden)= 0.67167E+01
rms(prec ) = 0.69914E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -603108.17241281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.55550580
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08589225
eigenvalues EBANDS = -18225.04710754
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1354.02437780 eV
energy without entropy = -1354.11027006 energy(sigma->0) = -1354.05300855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1431854E+03 (-0.4337935E+02)
number of electron 1091.9997424 magnetization
augmentation part 326.0962040 magnetization
Broyden mixing:
rms(total) = 0.32894E+01 rms(broyden)= 0.32877E+01
rms(prec ) = 0.33531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
1.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -604400.65759433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3361.29209515
PAW double counting = 100918.06436457 -115422.84669905
entropy T*S EENTRO = -0.01348216
eigenvalues EBANDS = -16837.42425836
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1210.83896316 eV
energy without entropy = -1210.82548101 energy(sigma->0) = -1210.83446911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.1847469E+01 (-0.9907229E+01)
number of electron 1091.9997432 magnetization
augmentation part 323.2357895 magnetization
Broyden mixing:
rms(total) = 0.19013E+01 rms(broyden)= 0.19007E+01
rms(prec ) = 0.19460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -604438.73313209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3374.19886682
PAW double counting = 115272.11624920 -129794.24906724
entropy T*S EENTRO = 0.02852555
eigenvalues EBANDS = -16793.09954738
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1208.99149414 eV
energy without entropy = -1209.02001968 energy(sigma->0) = -1209.00100265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.2076791E+01 (-0.1961959E+01)
number of electron 1091.9997443 magnetization
augmentation part 324.1613101 magnetization
Broyden mixing:
rms(total) = 0.98750E+00 rms(broyden)= 0.98734E+00
rms(prec ) = 0.10326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.8600 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -604688.43931675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3376.46349374
PAW double counting = 120340.64171241 -134902.40331412
entropy T*S EENTRO = -0.02840346
eigenvalues EBANDS = -16503.89548643
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.91470360 eV
energy without entropy = -1206.88630014 energy(sigma->0) = -1206.90523578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.9130435E+00 (-0.5451890E+00)
number of electron 1091.9997445 magnetization
augmentation part 323.8792091 magnetization
Broyden mixing:
rms(total) = 0.42711E+00 rms(broyden)= 0.42702E+00
rms(prec ) = 0.51726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.2059 1.0199 1.0199 0.6851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -604810.59485348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3385.21177749
PAW double counting = 125832.73123241 -140417.62846442
entropy T*S EENTRO = 0.00563114
eigenvalues EBANDS = -16366.47359424
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.00166008 eV
energy without entropy = -1206.00729122 energy(sigma->0) = -1206.00353713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.3444053E+00 (-0.2506557E+00)
number of electron 1091.9997443 magnetization
augmentation part 323.8196719 magnetization
Broyden mixing:
rms(total) = 0.24858E+00 rms(broyden)= 0.24851E+00
rms(prec ) = 0.34232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.2481 1.0243 1.0243 0.9115 0.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -604978.88355102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.17417338
PAW double counting = 127674.87287392 -142266.53462742
entropy T*S EENTRO = -0.03366252
eigenvalues EBANDS = -16194.99907213
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.65725478 eV
energy without entropy = -1205.62359226 energy(sigma->0) = -1205.64603394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.2560714E+00 (-0.1456256E+00)
number of electron 1091.9997443 magnetization
augmentation part 323.6832767 magnetization
Broyden mixing:
rms(total) = 0.15443E+00 rms(broyden)= 0.15436E+00
rms(prec ) = 0.17954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.1697 1.5049 0.8914 0.8914 0.7432 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -605041.93900128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.06657264
PAW double counting = 127900.69139870 -142493.26636225
entropy T*S EENTRO = 0.00066083
eigenvalues EBANDS = -16131.70106308
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.40118342 eV
energy without entropy = -1205.40184426 energy(sigma->0) = -1205.40140370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.3133991E-01 (-0.4161004E-01)
number of electron 1091.9997444 magnetization
augmentation part 323.6316130 magnetization
Broyden mixing:
rms(total) = 0.11288E+00 rms(broyden)= 0.11285E+00
rms(prec ) = 0.12203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
2.0699 1.6980 1.0142 0.8592 0.8592 0.6099 0.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -605072.59456399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.09315352
PAW double counting = 127659.12624137 -142252.25795429
entropy T*S EENTRO = -0.00572236
eigenvalues EBANDS = -16100.47760878
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.36984351 eV
energy without entropy = -1205.36412115 energy(sigma->0) = -1205.36793606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.8778632E-02 (-0.1032270E-01)
number of electron 1091.9997444 magnetization
augmentation part 323.6693607 magnetization
Broyden mixing:
rms(total) = 0.77042E-01 rms(broyden)= 0.77035E-01
rms(prec ) = 0.85894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
2.0219 2.0219 1.2110 1.0122 1.0122 0.7828 0.5668 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -605114.60920989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.25869184
PAW double counting = 127414.15671038 -142007.43669115
entropy T*S EENTRO = -0.00660424
eigenvalues EBANDS = -16058.47057282
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.36106488 eV
energy without entropy = -1205.35446064 energy(sigma->0) = -1205.35886347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.4935496E-02 (-0.6231215E-02)
number of electron 1091.9997444 magnetization
augmentation part 323.6778565 magnetization
Broyden mixing:
rms(total) = 0.51980E-01 rms(broyden)= 0.51967E-01
rms(prec ) = 0.64469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.4340 2.4340 1.2633 0.9711 0.9711 0.4067 0.6406 0.6406 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -605160.73388628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.54139961
PAW double counting = 127179.50656800 -141772.39503976
entropy T*S EENTRO = -0.00728359
eigenvalues EBANDS = -16013.01449836
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.35612938 eV
energy without entropy = -1205.34884580 energy(sigma->0) = -1205.35370152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.9165188E-02 (-0.3692335E-02)
number of electron 1091.9997444 magnetization
augmentation part 323.6929269 magnetization
Broyden mixing:
rms(total) = 0.33290E-01 rms(broyden)= 0.33282E-01
rms(prec ) = 0.41076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.6330 2.6330 1.2302 0.9405 0.9405 0.8694 0.8694 0.5942 0.4088 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -605209.74882370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.78995926
PAW double counting = 126949.00880543 -141541.75302135
entropy T*S EENTRO = -0.00560769
eigenvalues EBANDS = -15964.38488715
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.34696420 eV
energy without entropy = -1205.34135650 energy(sigma->0) = -1205.34509497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.3505089E-02 (-0.1507910E-02)
number of electron 1091.9997444 magnetization
augmentation part 323.7068393 magnetization
Broyden mixing:
rms(total) = 0.23549E-01 rms(broyden)= 0.23543E-01
rms(prec ) = 0.28612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
2.8838 2.4128 1.2686 1.0248 1.0248 0.9212 0.9212 0.7487 0.6044 0.4130
0.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -605241.35044661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.94215400
PAW double counting = 126875.99332969 -141468.75742198
entropy T*S EENTRO = -0.00619394
eigenvalues EBANDS = -15932.91149127
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.34345911 eV
energy without entropy = -1205.33726517 energy(sigma->0) = -1205.34139446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.1342156E-02 (-0.1320897E-02)
number of electron 1091.9997444 magnetization
augmentation part 323.7035771 magnetization
Broyden mixing:
rms(total) = 0.15733E-01 rms(broyden)= 0.15718E-01
rms(prec ) = 0.20536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
2.8820 2.3737 1.0104 1.0104 1.1739 0.9769 0.9769 0.7966 0.7966 0.5826
0.4150 0.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 511970.49193537
-Hartree energ DENC = -605260.50450918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3391.07389121
PAW double counting = 126919.55238037 -141512.19366231
entropy T*S EENTRO = -0.00568559
eigenvalues EBANDS = -15914.01382677
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.34480126 eV
energy without entropy = -1205.33911567 energy(sigma->0) = -1205.34290606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------