vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.05.19 17:02:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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 = 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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
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 0.926 0.343 0.136- 3 2.37 99 2.37 14 2.37 2 2.37
2 0.926 0.406 0.053- 13 2.37 1 2.37 4 2.37 100 2.37
3 0.093 0.343 0.219- 49 2.37 1 2.37 32 2.37 20 2.37
4 0.093 0.406 0.969- 50 2.37 47 2.37 35 2.37 2 2.37
5 0.928 0.597 0.132- 148 1.69 7 2.37 10 2.37 103 2.37
6 0.923 0.151 0.053- 149 1.69 104 2.38 8 2.38 9 2.39
7 0.094 0.599 0.216- 150 1.66 5 2.37 53 2.37 28 2.41
8 0.090 0.150 0.969- 151 1.69 54 2.38 6 2.38 43 2.39
9 0.925 0.215 0.135- 14 2.37 11 2.38 107 2.38 6 2.39
10 0.926 0.532 0.052- 13 2.36 5 2.37 108 2.37 12 2.38
11 0.092 0.215 0.220- 32 2.37 9 2.38 57 2.38 24 2.39
12 0.093 0.533 0.969- 47 2.36 10 2.38 58 2.38 39 2.38
13 0.926 0.470 0.136- 10 2.36 15 2.37 111 2.37 2 2.37
14 0.926 0.279 0.053- 9 2.37 1 2.37 16 2.37 112 2.37
15 0.093 0.470 0.219- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.093 0.279 0.969- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.926 0.343 0.469- 30 2.37 18 2.37 19 2.37 115 2.37
18 0.926 0.406 0.386- 20 2.37 116 2.37 29 2.37 17 2.37
19 0.093 0.343 0.553- 65 2.37 48 2.37 36 2.37 17 2.37
20 0.093 0.406 0.303- 66 2.37 18 2.37 15 2.37 3 2.37
21 0.932 0.597 0.468- 152 1.69 119 2.38 26 2.38 23 2.38
22 0.923 0.150 0.387- 153 1.69 24 2.38 120 2.38 25 2.39
23 0.099 0.597 0.553- 154 1.71 44 2.38 69 2.38 21 2.38
24 0.089 0.150 0.302- 155 1.69 22 2.38 70 2.38 11 2.39
25 0.925 0.215 0.468- 30 2.37 27 2.38 123 2.38 22 2.39
26 0.928 0.533 0.386- 29 2.36 21 2.38 28 2.38 124 2.38
27 0.092 0.215 0.554- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.095 0.534 0.301- 15 2.38 26 2.38 74 2.39 7 2.41
29 0.926 0.470 0.469- 26 2.36 18 2.37 31 2.37 127 2.37
30 0.926 0.279 0.386- 25 2.37 32 2.37 128 2.37 17 2.37
31 0.093 0.470 0.553- 77 2.37 36 2.37 29 2.37 44 2.37
32 0.093 0.279 0.303- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.926 0.343 0.803- 35 2.37 131 2.37 46 2.37 34 2.37
34 0.926 0.406 0.719- 36 2.37 132 2.37 45 2.37 33 2.37
35 0.093 0.343 0.886- 81 2.37 33 2.37 16 2.37 4 2.37
36 0.093 0.406 0.636- 82 2.37 34 2.37 31 2.37 19 2.37
37 0.930 0.598 0.802- 156 1.70 39 2.38 135 2.39 42 2.39
38 0.923 0.150 0.720- 157 1.69 40 2.38 136 2.38 41 2.39
39 0.096 0.598 0.888- 158 1.69 85 2.37 37 2.38 12 2.38
40 0.089 0.151 0.635- 159 1.69 38 2.38 86 2.38 27 2.39
41 0.926 0.215 0.802- 46 2.37 43 2.38 139 2.39 38 2.39
42 0.927 0.533 0.720- 45 2.36 140 2.38 44 2.38 37 2.39
43 0.092 0.215 0.887- 16 2.37 41 2.38 89 2.39 8 2.39
44 0.095 0.533 0.637- 31 2.37 23 2.38 42 2.38 90 2.38
45 0.926 0.470 0.803- 42 2.36 47 2.37 143 2.37 34 2.37
46 0.926 0.279 0.719- 41 2.37 48 2.37 144 2.37 33 2.37
47 0.093 0.470 0.886- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.093 0.279 0.636- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.259 0.343 0.136- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.259 0.406 0.053- 4 2.37 61 2.37 49 2.37 52 2.37
51 0.426 0.343 0.219- 49 2.37 97 2.37 80 2.37 68 2.37
52 0.426 0.406 0.969- 95 2.37 83 2.37 50 2.37 98 2.37
53 0.261 0.598 0.134- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.256 0.150 0.053- 161 1.69 8 2.38 56 2.38 57 2.39
55 0.427 0.598 0.220- 162 1.69 53 2.38 101 2.39 76 2.39
56 0.423 0.150 0.969- 163 1.69 102 2.38 54 2.38 91 2.39
57 0.259 0.215 0.135- 62 2.37 59 2.38 11 2.38 54 2.39
58 0.260 0.533 0.053- 61 2.36 60 2.37 53 2.38 12 2.38
59 0.425 0.215 0.220- 80 2.37 57 2.38 105 2.38 72 2.39
60 0.427 0.532 0.970- 95 2.36 87 2.37 58 2.37 106 2.38
61 0.259 0.470 0.136- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.259 0.279 0.053- 57 2.37 16 2.37 49 2.37 64 2.37
63 0.426 0.470 0.219- 76 2.36 61 2.37 109 2.37 68 2.37
64 0.426 0.279 0.969- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.259 0.343 0.469- 19 2.37 78 2.37 66 2.37 67 2.37
66 0.259 0.406 0.386- 20 2.37 68 2.37 77 2.37 65 2.37
67 0.426 0.343 0.553- 96 2.37 84 2.37 65 2.37 113 2.37
68 0.426 0.406 0.303- 66 2.37 114 2.37 63 2.37 51 2.37
69 0.266 0.599 0.470- 164 1.68 71 2.38 23 2.38 74 2.40
70 0.256 0.150 0.387- 165 1.69 72 2.38 24 2.38 73 2.39
71 0.436 0.607 0.549- 166 1.71 117 2.37 69 2.38 92 2.52
72 0.423 0.151 0.302- 167 1.69 70 2.38 118 2.38 59 2.39
73 0.259 0.215 0.468- 78 2.37 75 2.38 27 2.38 70 2.39
74 0.261 0.534 0.387- 77 2.38 76 2.38 28 2.39 69 2.40
75 0.425 0.216 0.553- 96 2.37 73 2.38 121 2.38 88 2.39
76 0.427 0.533 0.301- 63 2.36 122 2.38 74 2.38 55 2.39
77 0.259 0.470 0.469- 31 2.37 66 2.37 79 2.37 74 2.38
78 0.259 0.279 0.386- 73 2.37 32 2.37 80 2.37 65 2.37
79 0.426 0.470 0.553- 84 2.37 77 2.37 125 2.37 92 2.46
80 0.426 0.279 0.303- 59 2.37 78 2.37 126 2.37 51 2.37
81 0.259 0.343 0.803- 35 2.37 83 2.37 94 2.37 82 2.37
82 0.259 0.406 0.719- 36 2.37 84 2.37 93 2.37 81 2.37
83 0.426 0.343 0.886- 81 2.37 129 2.37 64 2.37 52 2.37
84 0.426 0.406 0.636- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.264 0.598 0.805- 168 1.67 87 2.37 39 2.37 90 2.39
86 0.256 0.150 0.720- 169 1.69 88 2.38 40 2.38 89 2.39
87 0.429 0.597 0.890- 170 1.69 60 2.37 85 2.37 133 2.37
88 0.423 0.151 0.635- 171 1.69 86 2.38 134 2.38 75 2.39
89 0.259 0.215 0.802- 94 2.37 91 2.38 43 2.39 86 2.39
90 0.263 0.534 0.721- 93 2.38 44 2.38 85 2.39 92 2.40
91 0.426 0.215 0.887- 64 2.37 89 2.38 137 2.39 56 2.39
92 0.428 0.538 0.633- 138 2.38 90 2.40 79 2.46 71 2.52
93 0.259 0.470 0.803- 47 2.37 95 2.37 82 2.37 90 2.38
94 0.259 0.279 0.719- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.426 0.470 0.886- 60 2.36 93 2.37 141 2.37 52 2.37
96 0.426 0.279 0.636- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.593 0.343 0.136- 99 2.37 51 2.37 110 2.37 98 2.37
98 0.593 0.406 0.053- 100 2.37 109 2.37 97 2.37 52 2.37
99 0.759 0.343 0.219- 97 2.37 1 2.37 128 2.37 116 2.37
100 0.759 0.406 0.969- 98 2.37 143 2.37 131 2.37 2 2.37
101 0.595 0.599 0.136- 172 1.69 103 2.38 55 2.39 106 2.40
102 0.590 0.151 0.053- 173 1.69 56 2.38 104 2.38 105 2.39
103 0.764 0.598 0.219- 174 1.69 5 2.37 101 2.38 124 2.39
104 0.756 0.150 0.969- 175 1.69 6 2.38 102 2.38 139 2.39
105 0.592 0.215 0.135- 110 2.37 107 2.38 59 2.38 102 2.39
106 0.593 0.533 0.055- 109 2.36 60 2.38 108 2.39 101 2.40
107 0.759 0.215 0.220- 128 2.37 105 2.38 9 2.38 120 2.39
108 0.759 0.533 0.968- 143 2.36 10 2.37 106 2.39 135 2.39
109 0.593 0.470 0.136- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.593 0.279 0.053- 105 2.37 112 2.37 97 2.37 64 2.37
111 0.759 0.470 0.219- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.759 0.279 0.969- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.593 0.343 0.469- 115 2.37 126 2.37 114 2.37 67 2.37
114 0.593 0.406 0.386- 116 2.37 68 2.37 125 2.37 113 2.37
115 0.759 0.343 0.553- 113 2.37 144 2.37 132 2.37 17 2.37
116 0.759 0.406 0.303- 114 2.37 18 2.37 111 2.37 99 2.37
117 0.600 0.597 0.465- 176 1.70 71 2.37 122 2.37 119 2.39
118 0.589 0.151 0.387- 177 1.69 120 2.38 72 2.38 121 2.39
119 0.764 0.596 0.552- 178 1.70 140 2.37 21 2.38 117 2.39
120 0.756 0.151 0.302- 179 1.69 118 2.38 22 2.38 107 2.39
121 0.592 0.216 0.468- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.594 0.532 0.385- 125 2.36 117 2.37 124 2.38 76 2.38
123 0.759 0.215 0.554- 144 2.37 121 2.38 25 2.38 136 2.39
124 0.762 0.533 0.301- 111 2.35 122 2.38 26 2.38 103 2.39
125 0.593 0.470 0.469- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.593 0.279 0.386- 121 2.37 128 2.37 80 2.37 113 2.37
127 0.759 0.470 0.553- 140 2.35 125 2.37 132 2.37 29 2.37
128 0.759 0.279 0.303- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.593 0.343 0.803- 131 2.37 83 2.37 142 2.37 130 2.37
130 0.593 0.406 0.719- 132 2.37 84 2.37 141 2.37 129 2.37
131 0.759 0.343 0.886- 129 2.37 33 2.37 112 2.37 100 2.37
132 0.759 0.406 0.636- 130 2.37 34 2.37 127 2.37 115 2.37
133 0.594 0.596 0.805- 180 1.70 87 2.37 135 2.37 138 2.38
134 0.589 0.150 0.720- 181 1.69 136 2.38 88 2.38 137 2.39
135 0.763 0.598 0.887- 182 1.69 133 2.37 37 2.39 108 2.39
136 0.756 0.151 0.635- 183 1.69 134 2.38 38 2.38 123 2.39
137 0.592 0.215 0.802- 142 2.37 139 2.38 91 2.39 134 2.39
138 0.593 0.533 0.720- 141 2.36 133 2.38 92 2.38 140 2.39
139 0.759 0.215 0.887- 112 2.37 137 2.38 41 2.39 104 2.39
140 0.760 0.532 0.636- 127 2.35 119 2.37 42 2.38 138 2.39
141 0.593 0.470 0.803- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.593 0.279 0.719- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.759 0.470 0.886- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.759 0.279 0.636- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.722 0.766 0.594- 186 1.65 189 1.66 266 1.85 268 1.87
146 0.613 0.762 0.421- 188 1.66 184 1.67 266 1.86 267 1.92
147 0.474 0.716 0.574- 185 1.65 166 1.76 268 1.87 267 1.94
148 0.934 0.640 0.067- 190 1.00 5 1.69
149 0.916 0.108 0.119- 191 1.00 6 1.69
150 0.095 0.644 0.272- 192 0.99 7 1.66
151 0.083 0.108 0.903- 193 1.00 8 1.69
152 0.939 0.639 0.403- 194 1.00 21 1.69
153 0.916 0.108 0.453- 195 1.00 22 1.69
154 0.107 0.641 0.617- 196 1.01 23 1.71
155 0.083 0.108 0.236- 197 1.00 24 1.69
156 0.939 0.640 0.736- 198 1.00 37 1.70
157 0.916 0.108 0.786- 199 1.00 38 1.69
158 0.101 0.641 0.953- 200 1.01 39 1.69
159 0.083 0.108 0.569- 201 1.00 40 1.69
160 0.270 0.641 0.068- 202 1.00 53 1.70
161 0.250 0.108 0.119- 203 1.00 54 1.69
162 0.429 0.641 0.286- 204 1.00 55 1.69
163 0.416 0.108 0.903- 205 1.00 56 1.69
164 0.267 0.642 0.406- 206 1.01 69 1.68
165 0.250 0.108 0.453- 207 1.00 70 1.69
166 0.448 0.659 0.585- 71 1.71 147 1.76
167 0.416 0.108 0.236- 209 1.00 72 1.69
168 0.277 0.642 0.745- 210 0.99 85 1.67
169 0.250 0.108 0.786- 211 1.00 86 1.69
170 0.437 0.640 0.954- 212 1.01 87 1.69
171 0.416 0.108 0.569- 213 1.00 88 1.69
172 0.603 0.641 0.070- 214 1.01 101 1.69
173 0.583 0.108 0.119- 215 1.00 102 1.69
174 0.776 0.641 0.283- 216 1.00 103 1.69
175 0.749 0.108 0.903- 217 1.00 104 1.69
176 0.608 0.639 0.398- 218 1.00 117 1.70
177 0.583 0.108 0.453- 219 1.00 118 1.69
178 0.768 0.637 0.622- 220 1.00 119 1.70
179 0.750 0.108 0.236- 221 1.00 120 1.69
180 0.600 0.639 0.740- 222 0.98 133 1.70
181 0.583 0.108 0.786- 223 1.00 134 1.69
182 0.768 0.641 0.952- 224 1.00 135 1.69
183 0.750 0.108 0.569- 225 1.00 136 1.69
184 0.588 0.816 0.412- 279 1.44 146 1.67
185 0.388 0.745 0.632- 271 1.42 147 1.65
186 0.693 0.818 0.612- 281 1.43 145 1.65
187 0.163 0.703 0.489- 208 0.98 277 1.46
188 0.649 0.742 0.331- 275 1.43 146 1.66
189 0.848 0.757 0.638- 269 1.43 145 1.66
190 0.869 0.643 0.027- 148 1.00
191 0.982 0.105 0.159- 149 1.00
192 0.048 0.644 0.322- 150 0.99
193 0.148 0.105 0.863- 151 1.00
194 0.877 0.641 0.361- 152 1.00
195 0.982 0.105 0.492- 153 1.00
196 0.045 0.643 0.659- 154 1.01
197 0.148 0.105 0.196- 155 1.00
198 0.874 0.642 0.696- 156 1.00
199 0.981 0.105 0.826- 157 1.00
200 0.036 0.643 0.993- 158 1.01
201 0.148 0.106 0.530- 159 1.00
202 0.204 0.643 0.029- 160 1.00
203 0.315 0.105 0.159- 161 1.00
204 0.360 0.644 0.322- 162 1.00
205 0.481 0.105 0.863- 163 1.00
206 0.222 0.668 0.427- 164 1.01
207 0.315 0.106 0.492- 165 1.00
208 0.154 0.687 0.541- 187 0.98
209 0.482 0.106 0.196- 167 1.00
210 0.224 0.644 0.698- 168 0.99
211 0.315 0.105 0.826- 169 1.00
212 0.371 0.643 0.994- 170 1.01
213 0.482 0.106 0.530- 171 1.00
214 0.538 0.643 0.030- 172 1.01
215 0.648 0.105 0.159- 173 1.00
216 0.710 0.645 0.322- 174 1.00
217 0.815 0.105 0.863- 175 1.00
218 0.540 0.642 0.361- 176 1.00
219 0.648 0.106 0.492- 177 1.00
220 0.702 0.637 0.661- 178 1.00
221 0.815 0.106 0.196- 179 1.00
222 0.527 0.649 0.714- 180 0.98
223 0.648 0.105 0.826- 181 1.00
224 0.703 0.643 0.992- 182 1.00
225 0.815 0.106 0.530- 183 1.00
226 0.790 0.759 0.760- 269 1.11
227 0.932 0.738 0.742- 269 1.10
228 0.941 0.812 0.805- 270 1.10
229 0.854 0.835 0.725- 270 1.10
230 0.995 0.815 0.703- 270 1.10
231 0.238 0.774 0.590- 271 1.10
232 0.219 0.727 0.654- 271 1.10
233 0.173 0.796 0.731- 272 1.10
234 0.313 0.817 0.710- 272 1.10
235 0.297 0.770 0.774- 272 1.10
236 0.292 0.757 0.474- 273 1.10
237 0.388 0.802 0.480- 273 1.10
238 0.274 0.804 0.351- 274 1.10
239 0.325 0.751 0.323- 274 1.10
240 0.422 0.796 0.328- 274 1.10
241 0.540 0.730 0.233- 275 1.10
242 0.568 0.786 0.252- 275 1.11
243 0.676 0.760 0.129- 276 1.10
244 0.749 0.720 0.191- 276 1.10
245 0.773 0.777 0.207- 276 1.10
246 0.984 0.710 0.491- 277 1.10
247 0.063 0.757 0.523- 277 1.11
248 0.975 0.766 0.385- 278 1.10
249 0.056 0.720 0.348- 278 1.10
250 0.128 0.769 0.380- 278 1.10
251 0.740 0.849 0.443- 279 1.11
252 0.726 0.835 0.338- 279 1.11
253 0.696 0.915 0.361- 280 1.10
254 0.581 0.904 0.430- 280 1.10
255 0.566 0.891 0.324- 280 1.10
256 0.543 0.842 0.559- 281 1.11
257 0.527 0.822 0.661- 281 1.11
258 0.650 0.884 0.712- 282 1.10
259 0.527 0.904 0.657- 282 1.10
260 0.667 0.904 0.610- 282 1.10
261 0.770 0.719 0.480- 266 1.10
262 0.814 0.774 0.458- 266 1.10
263 0.458 0.709 0.424- 267 1.10
264 0.662 0.696 0.626- 268 1.09
265 0.587 0.731 0.694- 268 1.10
266 0.744 0.754 0.484- 262 1.10 261 1.10 145 1.85 146 1.86
267 0.472 0.738 0.463- 263 1.10 273 1.57 146 1.92 147 1.94
268 0.611 0.726 0.630- 264 1.09 265 1.10 145 1.87 147 1.87
269 0.870 0.764 0.724- 227 1.10 226 1.11 189 1.43 270 1.52
270 0.918 0.809 0.740- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.271 0.757 0.645- 232 1.10 231 1.10 185 1.42 272 1.52
272 0.263 0.786 0.719- 235 1.10 233 1.10 234 1.10 271 1.52
273 0.371 0.771 0.448- 236 1.10 237 1.10 274 1.53 267 1.57
274 0.347 0.781 0.358- 240 1.10 239 1.10 238 1.10 273 1.53
275 0.608 0.753 0.251- 241 1.10 242 1.11 188 1.43 276 1.52
276 0.707 0.752 0.191- 244 1.10 243 1.10 245 1.10 275 1.52
277 0.060 0.730 0.478- 246 1.10 247 1.11 187 1.46 278 1.51
278 0.056 0.747 0.392- 250 1.10 248 1.10 249 1.10 277 1.51
279 0.678 0.847 0.392- 251 1.11 252 1.11 184 1.44 280 1.52
280 0.627 0.892 0.376- 254 1.10 255 1.10 253 1.10 279 1.52
281 0.585 0.840 0.619- 257 1.11 256 1.11 186 1.43 282 1.52
282 0.609 0.886 0.652- 259 1.10 260 1.10 258 1.10 281 1.52
LATTYP: Found a simple orthorhombic cell.
ALAT = 11.6007900000
B/A-ratio = 1.4142148940
C/A-ratio = 2.6263487228
Lattice vectors:
A1 = ( -11.6007900000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 30.4677200000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 5798.6980
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
position of ions in fractional coordinates (direct lattice)
0.926056640 0.342648340 0.136017580
0.926056640 0.406107800 0.052684250
0.092723310 0.342648340 0.219350910
0.092723310 0.406107800 0.969350910
0.928106210 0.596942020 0.132245700
0.922937430 0.150511570 0.053383570
0.093699290 0.598723860 0.216351980
0.089640350 0.150469020 0.968728860
0.925351390 0.215471580 0.135202180
0.925828530 0.532316070 0.052167610
0.092019540 0.215481730 0.220258260
0.093000570 0.532834450 0.968606110
0.926056640 0.469567260 0.136017580
0.926056640 0.279188880 0.052684250
0.092723310 0.469567260 0.219350910
0.092723310 0.279188880 0.969350910
0.926056640 0.342648340 0.469350910
0.926056640 0.406107800 0.386017580
0.092723310 0.342648340 0.552684250
0.092723310 0.406107800 0.302684250
0.932341750 0.596849570 0.468420570
0.922831060 0.150466810 0.386761020
0.098885120 0.596733530 0.553341940
0.089462070 0.150482510 0.302059190
0.925449470 0.215486890 0.468496610
0.928285170 0.532632360 0.385859280
0.092096300 0.215495750 0.553585990
0.094740410 0.534154340 0.300850740
0.926056640 0.469567260 0.469350910
0.926056640 0.279188880 0.386017580
0.092723310 0.469567260 0.552684250
0.092723310 0.279188880 0.302684250
0.926056640 0.342648340 0.802684250
0.926056640 0.406107800 0.719350910
0.092723310 0.342648340 0.886017580
0.092723310 0.406107800 0.636017580
0.930346380 0.597882010 0.802308250
0.922791560 0.150491390 0.720010110
0.095976910 0.597808320 0.887717880
0.089438420 0.150541460 0.635401620
0.925787610 0.215456450 0.801840180
0.927105730 0.533063990 0.720412440
0.092430810 0.215467010 0.886953370
0.094911150 0.532878090 0.636686720
0.926056640 0.469567260 0.802684250
0.926056640 0.279188880 0.719350910
0.092723310 0.469567260 0.886017580
0.092723310 0.279188880 0.636017580
0.259389970 0.342648340 0.136017580
0.259389970 0.406107800 0.052684250
0.426056640 0.342648340 0.219350910
0.426056640 0.406107800 0.969350910
0.261463250 0.597875400 0.133830670
0.256267100 0.150487190 0.053389590
0.426627520 0.598414840 0.219671850
0.422976740 0.150448660 0.968731010
0.258672810 0.215462120 0.135179210
0.259514780 0.532816180 0.053462590
0.425320200 0.215489480 0.220246170
0.426886960 0.532318080 0.970294670
0.259389970 0.469567260 0.136017580
0.259389970 0.279188880 0.052684250
0.426056640 0.469567260 0.219350910
0.426056640 0.279188880 0.969350910
0.259389970 0.342648340 0.469350910
0.259389970 0.406107800 0.386017580
0.426056640 0.342648340 0.552684250
0.426056640 0.406107800 0.302684250
0.266432460 0.598573080 0.469597950
0.256157710 0.150487280 0.386729460
0.436249310 0.606681890 0.549100160
0.422815600 0.150501650 0.302057570
0.258737600 0.215499240 0.468497580
0.261247120 0.533809130 0.386709400
0.425478130 0.215544880 0.553436590
0.426910520 0.533270560 0.301011830
0.259389970 0.469567260 0.469350910
0.259389970 0.279188880 0.386017580
0.426056640 0.469567260 0.552684250
0.426056640 0.279188880 0.302684250
0.259389970 0.342648340 0.802684250
0.259389970 0.406107800 0.719350910
0.426056640 0.342648340 0.886017580
0.426056640 0.406107800 0.636017580
0.263600220 0.597949060 0.804763100
0.256116650 0.150497060 0.720012090
0.428656270 0.596896630 0.889842370
0.422775860 0.150606820 0.635418480
0.259128060 0.215453000 0.801853950
0.262684590 0.533817200 0.720540160
0.425765220 0.215454080 0.886976460
0.428267810 0.537632360 0.633482320
0.259389970 0.469567260 0.802684250
0.259389970 0.279188880 0.719350910
0.426056640 0.469567260 0.886017580
0.426056640 0.279188880 0.636017580
0.592723310 0.342648340 0.136017580
0.592723310 0.406107800 0.052684250
0.759389970 0.342648340 0.219350910
0.759389970 0.406107800 0.969350910
0.595162390 0.598579010 0.136352620
0.589604960 0.150511440 0.053383860
0.763964480 0.597802180 0.218672100
0.756294240 0.150486460 0.968725090
0.592016520 0.215473280 0.135206230
0.593441190 0.533353120 0.054629850
0.758676750 0.215487190 0.220268690
0.759331580 0.532949240 0.968455090
0.592723310 0.469567260 0.136017580
0.592723310 0.279188880 0.052684250
0.759389970 0.469567260 0.219350910
0.759389970 0.279188880 0.969350910
0.592723310 0.342648340 0.469350910
0.592723310 0.406107800 0.386017580
0.759389970 0.342648340 0.552684250
0.759389970 0.406107800 0.302684250
0.599563280 0.596728230 0.464681420
0.589497090 0.150504520 0.386743530
0.764487330 0.595639330 0.551620270
0.756152880 0.150502310 0.302075200
0.592205060 0.215503960 0.468480980
0.594435930 0.532075640 0.384634760
0.758814630 0.215496460 0.553603360
0.761507620 0.533069040 0.300979350
0.592723310 0.469567260 0.469350910
0.592723310 0.279188880 0.386017580
0.759389970 0.469567260 0.552684250
0.759389970 0.279188880 0.302684250
0.592723310 0.342648340 0.802684250
0.592723310 0.406107800 0.719350910
0.759389970 0.342648340 0.886017580
0.759389970 0.406107800 0.636017580
0.594138880 0.596031860 0.805113130
0.589498680 0.150488920 0.720001070
0.762767990 0.597808110 0.886663640
0.756124180 0.150548070 0.635387360
0.592418340 0.215449730 0.801832730
0.592570540 0.532803300 0.719914880
0.759084510 0.215474520 0.886934300
0.760267720 0.532258420 0.635795460
0.592723310 0.469567260 0.802684250
0.592723310 0.279188880 0.719350910
0.759389970 0.469567260 0.886017580
0.759389970 0.279188880 0.636017580
0.722181730 0.766018660 0.593670100
0.612774430 0.762498300 0.420737380
0.474484740 0.715593140 0.573524880
0.934215920 0.640120500 0.067255100
0.916223130 0.107779760 0.119235750
0.094961550 0.644368700 0.271503260
0.082826480 0.107732530 0.902917380
0.939188090 0.639488240 0.403068780
0.916201700 0.107738120 0.452630340
0.106687220 0.641135980 0.616841290
0.082899630 0.107767850 0.236163360
0.939416040 0.640403320 0.735736230
0.916127550 0.107729170 0.785774630
0.101460430 0.640746590 0.953080980
0.082833690 0.107828590 0.569493150
0.269617420 0.640651810 0.067963540
0.249564860 0.107763460 0.119247340
0.429173050 0.640883070 0.286087460
0.416190790 0.107713320 0.902924530
0.266702550 0.641798830 0.405797660
0.249522750 0.107785220 0.452652240
0.448092380 0.659067020 0.584758140
0.416259200 0.107783600 0.236170660
0.276648120 0.642145930 0.745229440
0.249513560 0.107711130 0.785731300
0.437068740 0.640183090 0.954347370
0.416178600 0.107931090 0.569427520
0.602772640 0.641089000 0.070001560
0.582935950 0.107795950 0.119265980
0.775969840 0.640812130 0.283092200
0.749477910 0.107748990 0.902915620
0.607521610 0.639150800 0.397818660
0.582867460 0.107808560 0.452684550
0.768163480 0.636782270 0.621552440
0.749596970 0.107793400 0.236162700
0.599596020 0.639209690 0.739548480
0.582800480 0.107707210 0.785728320
0.767913100 0.641010460 0.951526480
0.749510360 0.107841850 0.569466040
0.588101000 0.816357520 0.412461250
0.387961630 0.744618120 0.632038310
0.692673590 0.818070610 0.611946030
0.162879840 0.702951570 0.489105030
0.648933520 0.741756430 0.330750940
0.847985240 0.757118720 0.638494550
0.868962200 0.642730650 0.027437940
0.981563510 0.105452260 0.159014390
0.048145220 0.644311680 0.321969280
0.148114270 0.105378200 0.863124420
0.876943660 0.641254820 0.360708790
0.981530480 0.105451410 0.492443040
0.044550860 0.642989050 0.659399380
0.148227100 0.105481510 0.196352590
0.873958170 0.642331800 0.696053980
0.981429260 0.105397300 0.825566430
0.036016070 0.642833160 0.993077000
0.148186040 0.105516360 0.529714160
0.203823160 0.643288910 0.028514350
0.314898700 0.105445700 0.159031620
0.359898230 0.644244630 0.322207280
0.481466950 0.105380450 0.863113260
0.222156670 0.667973460 0.426640160
0.314861320 0.105509410 0.492462780
0.153836520 0.687195060 0.540589670
0.481580400 0.105511030 0.196351680
0.224367140 0.643918070 0.697880060
0.314789930 0.105388200 0.825544750
0.371236880 0.642807770 0.993995440
0.481562320 0.105608570 0.529662570
0.537510270 0.643036340 0.029873770
0.648271540 0.105486240 0.159055330
0.710276350 0.644863900 0.322030390
0.814763740 0.105400170 0.863111530
0.539532170 0.642101320 0.360541470
0.648212940 0.105524720 0.492493090
0.701786980 0.637075530 0.660610340
0.814922280 0.105531420 0.196343070
0.527236680 0.648653780 0.713953290
0.648083980 0.105386010 0.825538320
0.703126770 0.643112260 0.991802560
0.814883780 0.105518710 0.529707190
0.790370680 0.758590910 0.759805110
0.931765090 0.738441210 0.742298270
0.941369970 0.812462230 0.805167270
0.854308550 0.834875700 0.725212190
0.995316680 0.815242920 0.703292940
0.237970790 0.774084780 0.590208470
0.218931160 0.726998610 0.654409620
0.172882220 0.795532660 0.731185270
0.313067880 0.816778540 0.709575010
0.296741700 0.769568790 0.773646440
0.291805110 0.756926960 0.473876120
0.387732230 0.801897060 0.479622300
0.274470640 0.803752160 0.351462470
0.325430900 0.750772170 0.323482710
0.421577840 0.796428000 0.328275970
0.540475490 0.729612690 0.233100390
0.567978180 0.786181380 0.252381230
0.675867440 0.759607360 0.129346130
0.748970790 0.719941610 0.190547860
0.772906410 0.777003180 0.207452810
0.983682990 0.709611170 0.490601050
0.062719000 0.757212290 0.522545420
0.975357320 0.765840210 0.384664650
0.055950260 0.720231240 0.347557340
0.128483310 0.769216670 0.379985870
0.739977250 0.848617450 0.443471160
0.725722240 0.835356640 0.337545960
0.696016970 0.915398020 0.360656250
0.581226530 0.903795120 0.430125010
0.566461560 0.890633810 0.324333730
0.542611490 0.842138060 0.558879750
0.526806660 0.822265010 0.660722750
0.649859660 0.884460330 0.712308980
0.527302670 0.904329350 0.657056960
0.666848010 0.903784650 0.610306980
0.769939880 0.719139090 0.479513420
0.813914520 0.773669400 0.458286020
0.458152730 0.708990340 0.424045300
0.662119700 0.696026900 0.626201100
0.587084300 0.731146700 0.694196800
0.743770760 0.753795780 0.484220650
0.472377210 0.738018590 0.463066130
0.611274180 0.726238480 0.629952390
0.869672740 0.763925690 0.723658840
0.917819600 0.809423870 0.740368000
0.270954020 0.756874780 0.644655860
0.263180710 0.786474950 0.719320810
0.370685570 0.770778270 0.447684710
0.347286150 0.780757450 0.357657560
0.607918650 0.753259480 0.251279600
0.707452970 0.752375020 0.191138160
0.060330320 0.729868540 0.478254130
0.055662400 0.747164700 0.392238630
0.678418840 0.846846980 0.392140680
0.627176120 0.891848740 0.375820200
0.584904480 0.840366530 0.619206440
0.608659820 0.886044660 0.651852600
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
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----------------------------------------------------------------------------------------
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)
0.043100513 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.032821622 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.043100513 0.032821622 0.060953273
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
0.043101 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 636
number of dos NEDOS = 301 number of ions NIONS = 282
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 720000
max r-space proj IRMAX = 1418 max aug-charges IRDMAX= 4350
dimension x,y,z NGX = 60 NGY = 150 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 300 NGZF= 160
support grid NGXF= 120 NGYF= 300 NGZF= 160
ions per type = 147 42 76 17
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.37, 16.21 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. 18.92 49.69 26.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
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= -0.308E-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 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 984.0000 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 = 0.39E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.56 138.76
Fermi-wavevector in a.u.,A,eV,Ry = 0.906351 1.712755 11.176804 0.821472
Thomas-Fermi vector in A = 2.030028
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 144
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 : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04310051 0.00000000 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)
0.92605664 0.34264834 0.13601758
0.92605664 0.40610780 0.05268425
0.09272331 0.34264834 0.21935091
0.09272331 0.40610780 0.96935091
0.92810621 0.59694202 0.13224570
0.92293743 0.15051157 0.05338357
0.09369929 0.59872386 0.21635198
0.08964035 0.15046902 0.96872886
0.92535139 0.21547158 0.13520218
0.92582853 0.53231607 0.05216761
0.09201954 0.21548173 0.22025826
0.09300057 0.53283445 0.96860611
0.92605664 0.46956726 0.13601758
0.92605664 0.27918888 0.05268425
0.09272331 0.46956726 0.21935091
0.09272331 0.27918888 0.96935091
0.92605664 0.34264834 0.46935091
0.92605664 0.40610780 0.38601758
0.09272331 0.34264834 0.55268425
0.09272331 0.40610780 0.30268425
0.93234175 0.59684957 0.46842057
0.92283106 0.15046681 0.38676102
0.09888512 0.59673353 0.55334194
0.08946207 0.15048251 0.30205919
0.92544947 0.21548689 0.46849661
0.92828517 0.53263236 0.38585928
0.09209630 0.21549575 0.55358599
0.09474041 0.53415434 0.30085074
0.92605664 0.46956726 0.46935091
0.92605664 0.27918888 0.38601758
0.09272331 0.46956726 0.55268425
0.09272331 0.27918888 0.30268425
0.92605664 0.34264834 0.80268425
0.92605664 0.40610780 0.71935091
0.09272331 0.34264834 0.88601758
0.09272331 0.40610780 0.63601758
0.93034638 0.59788201 0.80230825
0.92279156 0.15049139 0.72001011
0.09597691 0.59780832 0.88771788
0.08943842 0.15054146 0.63540162
0.92578761 0.21545645 0.80184018
0.92710573 0.53306399 0.72041244
0.09243081 0.21546701 0.88695337
0.09491115 0.53287809 0.63668672
0.92605664 0.46956726 0.80268425
0.92605664 0.27918888 0.71935091
0.09272331 0.46956726 0.88601758
0.09272331 0.27918888 0.63601758
0.25938997 0.34264834 0.13601758
0.25938997 0.40610780 0.05268425
0.42605664 0.34264834 0.21935091
0.42605664 0.40610780 0.96935091
0.26146325 0.59787540 0.13383067
0.25626710 0.15048719 0.05338959
0.42662752 0.59841484 0.21967185
0.42297674 0.15044866 0.96873101
0.25867281 0.21546212 0.13517921
0.25951478 0.53281618 0.05346259
0.42532020 0.21548948 0.22024617
0.42688696 0.53231808 0.97029467
0.25938997 0.46956726 0.13601758
0.25938997 0.27918888 0.05268425
0.42605664 0.46956726 0.21935091
0.42605664 0.27918888 0.96935091
0.25938997 0.34264834 0.46935091
0.25938997 0.40610780 0.38601758
0.42605664 0.34264834 0.55268425
0.42605664 0.40610780 0.30268425
0.26643246 0.59857308 0.46959795
0.25615771 0.15048728 0.38672946
0.43624931 0.60668189 0.54910016
0.42281560 0.15050165 0.30205757
0.25873760 0.21549924 0.46849758
0.26124712 0.53380913 0.38670940
0.42547813 0.21554488 0.55343659
0.42691052 0.53327056 0.30101183
0.25938997 0.46956726 0.46935091
0.25938997 0.27918888 0.38601758
0.42605664 0.46956726 0.55268425
0.42605664 0.27918888 0.30268425
0.25938997 0.34264834 0.80268425
0.25938997 0.40610780 0.71935091
0.42605664 0.34264834 0.88601758
0.42605664 0.40610780 0.63601758
0.26360022 0.59794906 0.80476310
0.25611665 0.15049706 0.72001209
0.42865627 0.59689663 0.88984237
0.42277586 0.15060682 0.63541848
0.25912806 0.21545300 0.80185395
0.26268459 0.53381720 0.72054016
0.42576522 0.21545408 0.88697646
0.42826781 0.53763236 0.63348232
0.25938997 0.46956726 0.80268425
0.25938997 0.27918888 0.71935091
0.42605664 0.46956726 0.88601758
0.42605664 0.27918888 0.63601758
0.59272331 0.34264834 0.13601758
0.59272331 0.40610780 0.05268425
0.75938997 0.34264834 0.21935091
0.75938997 0.40610780 0.96935091
0.59516239 0.59857901 0.13635262
0.58960496 0.15051144 0.05338386
0.76396448 0.59780218 0.21867210
0.75629424 0.15048646 0.96872509
0.59201652 0.21547328 0.13520623
0.59344119 0.53335312 0.05462985
0.75867675 0.21548719 0.22026869
0.75933158 0.53294924 0.96845509
0.59272331 0.46956726 0.13601758
0.59272331 0.27918888 0.05268425
0.75938997 0.46956726 0.21935091
0.75938997 0.27918888 0.96935091
0.59272331 0.34264834 0.46935091
0.59272331 0.40610780 0.38601758
0.75938997 0.34264834 0.55268425
0.75938997 0.40610780 0.30268425
0.59956328 0.59672823 0.46468142
0.58949709 0.15050452 0.38674353
0.76448733 0.59563933 0.55162027
0.75615288 0.15050231 0.30207520
0.59220506 0.21550396 0.46848098
0.59443593 0.53207564 0.38463476
0.75881463 0.21549646 0.55360336
0.76150762 0.53306904 0.30097935
0.59272331 0.46956726 0.46935091
0.59272331 0.27918888 0.38601758
0.75938997 0.46956726 0.55268425
0.75938997 0.27918888 0.30268425
0.59272331 0.34264834 0.80268425
0.59272331 0.40610780 0.71935091
0.75938997 0.34264834 0.88601758
0.75938997 0.40610780 0.63601758
0.59413888 0.59603186 0.80511313
0.58949868 0.15048892 0.72000107
0.76276799 0.59780811 0.88666364
0.75612418 0.15054807 0.63538736
0.59241834 0.21544973 0.80183273
0.59257054 0.53280330 0.71991488
0.75908451 0.21547452 0.88693430
0.76026772 0.53225842 0.63579546
0.59272331 0.46956726 0.80268425
0.59272331 0.27918888 0.71935091
0.75938997 0.46956726 0.88601758
0.75938997 0.27918888 0.63601758
0.72218173 0.76601866 0.59367010
0.61277443 0.76249830 0.42073738
0.47448474 0.71559314 0.57352488
0.93421592 0.64012050 0.06725510
0.91622313 0.10777976 0.11923575
0.09496155 0.64436870 0.27150326
0.08282648 0.10773253 0.90291738
0.93918809 0.63948824 0.40306878
0.91620170 0.10773812 0.45263034
0.10668722 0.64113598 0.61684129
0.08289963 0.10776785 0.23616336
0.93941604 0.64040332 0.73573623
0.91612755 0.10772917 0.78577463
0.10146043 0.64074659 0.95308098
0.08283369 0.10782859 0.56949315
0.26961742 0.64065181 0.06796354
0.24956486 0.10776346 0.11924734
0.42917305 0.64088307 0.28608746
0.41619079 0.10771332 0.90292453
0.26670255 0.64179883 0.40579766
0.24952275 0.10778522 0.45265224
0.44809238 0.65906702 0.58475814
0.41625920 0.10778360 0.23617066
0.27664812 0.64214593 0.74522944
0.24951356 0.10771113 0.78573130
0.43706874 0.64018309 0.95434737
0.41617860 0.10793109 0.56942752
0.60277264 0.64108900 0.07000156
0.58293595 0.10779595 0.11926598
0.77596984 0.64081213 0.28309220
0.74947791 0.10774899 0.90291562
0.60752161 0.63915080 0.39781866
0.58286746 0.10780856 0.45268455
0.76816348 0.63678227 0.62155244
0.74959697 0.10779340 0.23616270
0.59959602 0.63920969 0.73954848
0.58280048 0.10770721 0.78572832
0.76791310 0.64101046 0.95152648
0.74951036 0.10784185 0.56946604
0.58810100 0.81635752 0.41246125
0.38796163 0.74461812 0.63203831
0.69267359 0.81807061 0.61194603
0.16287984 0.70295157 0.48910503
0.64893352 0.74175643 0.33075094
0.84798524 0.75711872 0.63849455
0.86896220 0.64273065 0.02743794
0.98156351 0.10545226 0.15901439
0.04814522 0.64431168 0.32196928
0.14811427 0.10537820 0.86312442
0.87694366 0.64125482 0.36070879
0.98153048 0.10545141 0.49244304
0.04455086 0.64298905 0.65939938
0.14822710 0.10548151 0.19635259
0.87395817 0.64233180 0.69605398
0.98142926 0.10539730 0.82556643
0.03601607 0.64283316 0.99307700
0.14818604 0.10551636 0.52971416
0.20382316 0.64328891 0.02851435
0.31489870 0.10544570 0.15903162
0.35989823 0.64424463 0.32220728
0.48146695 0.10538045 0.86311326
0.22215667 0.66797346 0.42664016
0.31486132 0.10550941 0.49246278
0.15383652 0.68719506 0.54058967
0.48158040 0.10551103 0.19635168
0.22436714 0.64391807 0.69788006
0.31478993 0.10538820 0.82554475
0.37123688 0.64280777 0.99399544
0.48156232 0.10560857 0.52966257
0.53751027 0.64303634 0.02987377
0.64827154 0.10548624 0.15905533
0.71027635 0.64486390 0.32203039
0.81476374 0.10540017 0.86311153
0.53953217 0.64210132 0.36054147
0.64821294 0.10552472 0.49249309
0.70178698 0.63707553 0.66061034
0.81492228 0.10553142 0.19634307
0.52723668 0.64865378 0.71395329
0.64808398 0.10538601 0.82553832
0.70312677 0.64311226 0.99180256
0.81488378 0.10551871 0.52970719
0.79037068 0.75859091 0.75980511
0.93176509 0.73844121 0.74229827
0.94136997 0.81246223 0.80516727
0.85430855 0.83487570 0.72521219
0.99531668 0.81524292 0.70329294
0.23797079 0.77408478 0.59020847
0.21893116 0.72699861 0.65440962
0.17288222 0.79553266 0.73118527
0.31306788 0.81677854 0.70957501
0.29674170 0.76956879 0.77364644
0.29180511 0.75692696 0.47387612
0.38773223 0.80189706 0.47962230
0.27447064 0.80375216 0.35146247
0.32543090 0.75077217 0.32348271
0.42157784 0.79642800 0.32827597
0.54047549 0.72961269 0.23310039
0.56797818 0.78618138 0.25238123
0.67586744 0.75960736 0.12934613
0.74897079 0.71994161 0.19054786
0.77290641 0.77700318 0.20745281
0.98368299 0.70961117 0.49060105
0.06271900 0.75721229 0.52254542
0.97535732 0.76584021 0.38466465
0.05595026 0.72023124 0.34755734
0.12848331 0.76921667 0.37998587
0.73997725 0.84861745 0.44347116
0.72572224 0.83535664 0.33754596
0.69601697 0.91539802 0.36065625
0.58122653 0.90379512 0.43012501
0.56646156 0.89063381 0.32433373
0.54261149 0.84213806 0.55887975
0.52680666 0.82226501 0.66072275
0.64985966 0.88446033 0.71230898
0.52730267 0.90432935 0.65705696
0.66684801 0.90378465 0.61030698
0.76993988 0.71913909 0.47951342
0.81391452 0.77366940 0.45828602
0.45815273 0.70899034 0.42404530
0.66211970 0.69602690 0.62620110
0.58708430 0.73114670 0.69419680
0.74377076 0.75379578 0.48422065
0.47237721 0.73801859 0.46306613
0.61127418 0.72623848 0.62995239
0.86967274 0.76392569 0.72365884
0.91781960 0.80942387 0.74036800
0.27095402 0.75687478 0.64465586
0.26318071 0.78647495 0.71932081
0.37068557 0.77077827 0.44768471
0.34728615 0.78075745 0.35765756
0.60791865 0.75325948 0.25127960
0.70745297 0.75237502 0.19113816
0.06033032 0.72986854 0.47825413
0.05566240 0.74716470 0.39223863
0.67841884 0.84684698 0.39214068
0.62717612 0.89184874 0.37582020
0.58490448 0.84036653 0.61920644
0.60865982 0.88604466 0.65185260
position of ions in cartesian coordinates (Angst):
10.74298861 10.43971368 2.23150578
10.74298861 12.37317874 0.86433833
1.07566365 10.43971368 3.59867322
1.07566365 12.37317874 15.90318072
10.76676524 18.18746232 2.16962428
10.70680331 4.58574437 0.87581138
1.08698579 18.24175092 3.54947275
1.03989888 4.58444797 15.89297536
10.73480715 6.56492777 2.21812832
10.74034235 16.21845697 0.85586233
1.06749936 6.56523701 3.61355922
1.07888008 16.23425083 15.89096153
10.74298861 14.30664380 2.23150578
10.74298861 8.50624862 0.86433833
1.07566365 14.30664380 3.59867322
1.07566365 8.50624862 15.90318072
10.74298861 10.43971368 7.70017572
10.74298861 12.37317874 6.33300828
1.07566365 10.43971368 9.06734333
1.07566365 12.37317874 4.96584083
10.81590085 18.18464558 7.68491256
10.70556933 4.58438064 6.34520516
1.14714551 18.18111011 9.07813340
1.03783069 4.58485898 4.95558609
10.73594496 6.56539423 7.68616007
10.76884132 16.22809361 6.33041121
1.06838984 6.56566417 9.08213729
1.09906360 16.27446487 4.93576025
10.74298861 14.30664380 7.70017572
10.74298861 8.50624862 6.33300828
1.07566365 14.30664380 9.06734333
1.07566365 8.50624862 4.96584083
10.74298861 10.43971368 13.16884583
10.74298861 12.37317874 11.80167822
1.07566365 10.43971368 14.53601328
1.07566365 12.37317874 10.43451078
10.79275298 18.21610167 13.16267717
10.70511110 4.58512953 11.81249306
1.11340798 18.21385651 14.56390842
1.03755633 4.58665505 10.42440533
10.73986765 6.56446679 13.15499801
10.75515888 16.24124439 11.81909369
1.07227042 6.56478853 14.55136586
1.10104432 16.23558044 10.44548870
10.74298861 14.30664380 13.16884583
10.74298861 8.50624862 11.80167822
1.07566365 14.30664380 14.53601328
1.07566365 8.50624862 10.43451078
3.00912857 10.43971368 2.23150578
3.00912857 12.37317874 0.86433833
4.94259361 10.43971368 3.59867322
4.94259361 12.37317874 15.90318072
3.03318026 18.21590028 2.19562731
2.97290081 4.58500157 0.87591015
4.94921627 18.23233579 3.60393857
4.90686434 4.58382765 15.89301064
3.00080895 6.56463954 2.21775147
3.01057646 16.23369418 0.87710779
4.93405032 6.56547314 3.61336087
4.95222598 16.21851821 15.91866406
3.00912857 14.30664380 2.23150578
3.00912857 8.50624862 0.86433833
4.94259361 14.30664380 3.59867322
4.94259361 8.50624862 15.90318072
3.00912857 10.43971368 7.70017572
3.00912857 12.37317874 6.33300828
4.94259361 10.43971368 9.06734333
4.94259361 12.37317874 4.96584083
3.09082702 18.23715700 7.70422866
2.97163180 4.58500431 6.34468739
5.06083663 18.48421395 9.00854272
4.90499498 4.58544213 4.95555951
3.00156056 6.56577050 7.68617598
3.03067298 16.26394711 6.34435828
4.93588244 6.56716105 9.07968623
4.95249929 16.24753811 4.93840309
3.00912857 14.30664380 7.70017572
3.00912857 8.50624862 6.33300828
4.94259361 14.30664380 9.06734333
4.94259361 8.50624862 4.96584083
3.00912857 10.43971368 13.16884583
3.00912857 12.37317874 11.80167822
4.94259361 10.43971368 14.53601328
4.94259361 12.37317874 10.43451078
3.05797080 18.21814453 13.20295147
2.97115547 4.58530228 11.81252555
4.97275137 18.18607939 14.59876282
4.90453397 4.58864642 10.42468194
3.00609021 6.56436168 13.15522392
3.04734876 16.26419298 11.82118907
4.93921291 6.56439458 14.55174467
4.96824493 16.38043221 10.39291728
3.00912857 14.30664380 13.16884583
3.00912857 8.50624862 11.80167822
4.94259361 14.30664380 14.53601328
4.94259361 8.50624862 10.43451078
6.87605865 10.43971368 2.23150578
6.87605865 12.37317874 0.86433833
8.80952357 10.43971368 3.59867322
8.80952357 12.37317874 15.90318072
6.90435390 18.23733767 2.23700245
6.83988332 4.58574041 0.87581614
8.86259150 18.21366944 3.58753666
8.77361066 4.58497933 15.89291351
6.86785933 6.56497956 2.21819476
6.88438662 16.25005352 0.89625787
8.80124965 6.56540337 3.61373033
8.80884620 16.23774822 15.88848389
6.87605865 14.30664380 2.23150578
6.87605865 8.50624862 0.86433833
8.80952357 14.30664380 3.59867322
8.80952357 8.50624862 15.90318072
6.87605865 10.43971368 7.70017572
6.87605865 12.37317874 6.33300828
8.80952357 10.43971368 9.06734333
8.80952357 12.37317874 4.96584083
6.95540770 18.18094863 7.62356802
6.83863195 4.58552957 6.34491822
8.86865697 18.14777233 9.04988767
8.77197077 4.58546224 4.95584875
6.87004654 6.56591431 7.68590364
6.89592639 16.21113162 6.31032172
8.80284917 6.56568580 9.08242226
8.83408998 16.24139825 4.93787023
6.87605865 14.30664380 7.70017572
6.87605865 8.50624862 6.33300828
8.80952357 14.30664380 9.06734333
8.80952357 8.50624862 4.96584083
6.87605865 10.43971368 13.16884583
6.87605865 12.37317874 11.80167822
8.80952357 10.43971368 14.53601328
8.80952357 12.37317874 10.43451078
6.89248038 18.15973182 13.20869406
6.83865039 4.58505428 11.81234475
8.84871127 18.21385011 14.54661254
8.77163783 4.58685644 10.42417138
6.87252075 6.56426205 13.15487579
6.87428639 16.23330176 11.81093072
8.80597999 6.56501734 14.55105300
8.81970616 16.21670051 10.43086667
6.87605865 14.30664380 13.16884583
6.87605865 8.50624862 11.80167822
8.80952357 14.30664380 14.53601328
8.80952357 8.50624862 10.43451078
8.37787859 23.33884205 9.73975760
7.10866748 23.23158470 6.90262166
5.50439783 21.80249142 9.40925492
10.83764270 19.50301216 1.10338784
10.62891212 3.28380355 1.95618291
1.10162900 19.63244513 4.45428520
0.96085260 3.28236456 14.81327157
10.89532380 19.48374864 6.61275044
10.62866352 3.28253487 7.42585788
1.23765603 19.53395152 10.11990437
0.96170120 3.28344068 3.87449845
10.89796820 19.51162904 12.07049595
10.62780332 3.28226219 12.89142644
1.17702114 19.52208770 15.63625609
0.96093624 3.28529129 9.34311031
3.12777507 19.51919996 1.11501052
2.89514953 3.28330693 1.95637305
4.97874643 19.52624593 4.69355373
4.82814195 3.28177927 14.81338887
3.09396028 19.55414705 6.65752047
2.89466102 3.28396990 7.42621718
5.19822560 20.08026943 9.59354789
4.82893556 3.28392055 3.87461821
3.20933674 19.56472239 12.22624164
2.89455441 3.28171255 12.89071557
5.07034267 19.50491913 15.65703250
4.82800054 3.28841423 9.34203359
6.99263881 19.53252015 1.14844629
6.76251754 3.28429682 1.95667886
9.00186316 19.52408455 4.64441346
8.69453584 3.28286606 14.81324269
7.04773062 19.47346761 6.52661691
6.76172300 3.28468102 7.42674725
8.91130322 19.40130390 10.19719555
8.69591703 3.28421913 3.87448762
6.95578751 19.47526186 12.13303976
6.76094598 3.28159312 12.89066668
8.90839861 19.53012721 15.61075295
8.69491229 3.28569529 9.34266555
6.82243620 24.87255234 6.76684339
4.50066140 22.68681639 10.36922683
8.03556086 24.92474629 10.03959269
1.88953482 21.41733161 8.02426201
7.52814149 22.59962722 5.42630323
9.83729869 23.06768117 10.47514797
10.08064800 19.58253748 0.45014712
11.38691215 3.21288993 2.60879167
0.55852259 19.63070786 5.28223123
1.71824254 3.21063349 14.16042787
10.17323924 19.53757230 5.91779202
11.38652898 3.21286403 8.07902544
0.51682517 19.59041034 10.81811282
1.71955146 3.21378111 3.22136256
10.13860520 19.57038543 11.41946856
11.38535475 3.21121543 13.54425111
0.41781486 19.58566073 16.29243119
1.71907513 3.21484291 8.69049581
2.36450968 19.59954639 0.46780671
3.65307369 3.21269006 2.60907435
4.17510379 19.62866500 5.28613586
5.58539698 3.21070204 14.16024477
2.57719288 20.35162835 6.99946273
3.65264005 3.21463116 8.07934929
1.78462516 20.93726667 8.86891953
5.58671309 3.21468052 3.22134763
2.60283607 19.61871546 11.44942724
3.65181187 3.21093817 13.54389542
4.30664109 19.58488715 16.30749913
5.58650335 3.21765234 8.68964942
6.23554377 19.59185116 0.49010937
7.52046200 3.21392522 2.60946333
8.23976678 19.64753274 5.28323380
9.45190305 3.21130287 14.16021639
6.25899940 19.56336323 5.91504696
7.51978219 3.21509762 8.07984656
8.14128338 19.41023887 10.83797984
9.45374224 3.21530176 3.22120637
6.11636200 19.76300175 11.71312482
7.51828615 3.21087144 13.54378993
8.15682600 19.59416427 16.27152272
9.45329561 3.21491451 8.69038146
9.16892428 23.11253544 12.46537023
10.80921114 22.49862002 12.17815284
10.92063533 24.75387173 13.20958228
9.91065408 25.43675906 11.89783844
11.54645979 24.83859302 11.53823101
2.76064916 23.58459833 9.68296606
2.53977441 22.14999009 10.73625077
2.00557033 24.23806634 11.99583285
3.63183473 24.88537986 11.64129471
3.44243815 23.44700641 12.69245123
3.38516980 23.06183868 7.77441636
4.49800018 24.43197509 7.86868825
3.18407626 24.48849576 5.76609680
3.77525553 22.87431626 5.30706058
4.89063599 24.26534530 5.38569885
6.26994266 22.22963515 3.82424733
6.58899559 23.95315416 4.14056898
7.84059624 23.14350435 2.12205390
8.68865285 21.93497939 3.12613010
8.96632495 23.67351533 3.40347288
11.41149979 21.62023444 8.04880573
0.72758995 23.07053203 8.57288539
11.31491544 23.33340508 6.31081209
0.64906722 21.94380376 5.70202920
1.49050790 23.43627812 6.23405198
8.58432068 25.85543885 7.27559229
8.41895130 25.45141221 5.53778240
8.07434671 27.89009056 5.91693004
6.74268692 27.53657665 7.05663522
6.57140160 27.13558155 5.32102242
6.29472195 25.65802661 9.16898677
6.11137343 25.05254009 10.83982404
7.53888545 26.94748969 11.68614825
6.11712754 27.55285342 10.77968306
7.73596373 27.53625766 10.01270242
8.93191086 21.91052844 7.86690196
9.44205142 23.57194265 7.51864503
5.31493361 21.60131916 6.95689143
7.68111159 21.20635270 10.27346151
6.81064168 22.27637293 11.38899964
8.62832839 22.96643876 7.94412883
5.47994881 22.48574375 7.59706756
7.09126339 22.12683066 10.33500521
10.08889083 23.27507402 11.87235417
10.64743244 24.66129983 12.14648481
3.14328069 23.06024887 10.57623049
3.05310415 23.96209856 11.80118440
4.30024545 23.48385651 7.34471983
4.02879370 23.78789937 5.86773351
7.05233660 22.95009892 4.12249563
8.20701334 22.92315144 3.13581456
0.69987937 22.23743031 7.84624204
0.64572781 22.76440487 6.43507089
7.87019449 25.80149667 6.43346392
7.27573846 27.17259769 6.16570996
6.78535404 25.60405213 10.15870705
7.06093475 26.99576061 10.69430027
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 105347
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 105306
maximum and minimum number of plane-waves per node : 105347 105306
maximum number of plane-waves: 105347
maximum index in each direction:
IXMAX= 18 IYMAX= 49 IZMAX= 26
IXMIN= -19 IYMIN= -49 IZMIN= -26
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 200 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 1020876. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24932. kBytes
fftplans : 68112. kBytes
grid : 168528. kBytes
one-center: 866. kBytes
wavefun : 728438. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 99 NGZ = 53
(NGX =120 NGY =300 NGZ =160)
gives a total of 194139 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 984.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.099
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) : 0.4723009E+04 (-0.3419210E+05)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -67088.18900078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.53656074
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01635178
eigenvalues EBANDS = -560.64736649
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4723.00883262 eV
energy without entropy = 4722.99248083 energy(sigma->0) = 4723.00338202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.5616616E+04 (-0.5365512E+04)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -67088.18900078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.53656074
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01228210
eigenvalues EBANDS = -6177.25943375
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -893.60730433 eV
energy without entropy = -893.61958643 energy(sigma->0) = -893.61139836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2982
total energy-change (2. order) :-0.7277757E+03 (-0.7195611E+03)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -67088.18900078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.53656074
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01306716
eigenvalues EBANDS = -6905.03594799
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1621.38303351 eV
energy without entropy = -1621.39610067 energy(sigma->0) = -1621.38738923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.3310030E+02 (-0.3297494E+02)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -67088.18900078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.53656074
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01304446
eigenvalues EBANDS = -6938.13622965
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1654.48333787 eV
energy without entropy = -1654.49638233 energy(sigma->0) = -1654.48768602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3414
total energy-change (2. order) :-0.1213978E+01 (-0.1213271E+01)
number of electron 983.9999631 magnetization
augmentation part 2.5496007 magnetization
Broyden mixing:
rms(total) = 0.70634E+01 rms(broyden)= 0.70586E+01
rms(prec ) = 0.72689E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -67088.18900078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.53656074
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01304535
eigenvalues EBANDS = -6939.35020859
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1655.69731591 eV
energy without entropy = -1655.71036126 energy(sigma->0) = -1655.70166436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) : 0.9382385E+02 (-0.3270873E+02)
number of electron 983.9999669 magnetization
augmentation part -1.6929808 magnetization
Broyden mixing:
rms(total) = 0.41997E+01 rms(broyden)= 0.41986E+01
rms(prec ) = 0.42489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
1.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68152.57889286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.80724143
PAW double counting = 50905.43205685 -48426.16945821
entropy T*S EENTRO = 0.01340296
eigenvalues EBANDS = -5835.35645028
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1561.87346270 eV
energy without entropy = -1561.88686566 energy(sigma->0) = -1561.87793036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2802
total energy-change (2. order) : 0.3675698E+01 (-0.6614552E+01)
number of electron 983.9999683 magnetization
augmentation part -3.5281346 magnetization
Broyden mixing:
rms(total) = 0.18362E+01 rms(broyden)= 0.18358E+01
rms(prec ) = 0.18716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68491.42641000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.04037597
PAW double counting = 77960.81370497 -75486.08128193
entropy T*S EENTRO = 0.01283406
eigenvalues EBANDS = -5515.53562557
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.19776509 eV
energy without entropy = -1558.21059915 energy(sigma->0) = -1558.20204311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) : 0.2279591E+01 (-0.1169577E+01)
number of electron 983.9999680 magnetization
augmentation part -2.7743973 magnetization
Broyden mixing:
rms(total) = 0.76037E+00 rms(broyden)= 0.76020E+00
rms(prec ) = 0.78181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2640 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68555.73191202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.60587492
PAW double counting = 88024.86518524 -85550.17924208
entropy T*S EENTRO = 0.01285936
eigenvalues EBANDS = -5456.46957686
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.91817404 eV
energy without entropy = -1555.93103340 energy(sigma->0) = -1555.92246050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) : 0.5515288E+00 (-0.3328703E+00)
number of electron 983.9999680 magnetization
augmentation part -2.6484584 magnetization
Broyden mixing:
rms(total) = 0.20103E+00 rms(broyden)= 0.20093E+00
rms(prec ) = 0.21213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
2.4603 1.1024 1.1024 1.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68744.48608290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.52081360
PAW double counting = 95718.02914015 -93245.38988643
entropy T*S EENTRO = 0.01312759
eigenvalues EBANDS = -5280.03239469
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.36664527 eV
energy without entropy = -1555.37977286 energy(sigma->0) = -1555.37102114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2937
total energy-change (2. order) :-0.2109890E-01 (-0.9955208E-01)
number of electron 983.9999682 magnetization
augmentation part -2.8814191 magnetization
Broyden mixing:
rms(total) = 0.14218E+00 rms(broyden)= 0.14208E+00
rms(prec ) = 0.15060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
2.0735 2.0735 1.0223 1.0440 1.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68797.85574098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.40443191
PAW double counting = 97140.83548291 -94668.23680549
entropy T*S EENTRO = 0.01305464
eigenvalues EBANDS = -5229.52680457
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38774417 eV
energy without entropy = -1555.40079881 energy(sigma->0) = -1555.39209572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) : 0.1881922E-01 (-0.2438696E-01)
number of electron 983.9999681 magnetization
augmentation part -2.8217895 magnetization
Broyden mixing:
rms(total) = 0.55730E-01 rms(broyden)= 0.55676E-01
rms(prec ) = 0.64839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
2.3964 1.7261 1.0285 1.0285 1.1768 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68799.93640937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.35418308
PAW double counting = 96054.43422314 -93581.13559259
entropy T*S EENTRO = 0.01303699
eigenvalues EBANDS = -5227.07700362
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.36892496 eV
energy without entropy = -1555.38196195 energy(sigma->0) = -1555.37327062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2946
total energy-change (2. order) : 0.5431105E-02 (-0.5296068E-02)
number of electron 983.9999681 magnetization
augmentation part -2.7868123 magnetization
Broyden mixing:
rms(total) = 0.41470E-01 rms(broyden)= 0.41460E-01
rms(prec ) = 0.49556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.4588 2.4588 1.1745 1.1745 1.0410 0.9974 0.9974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68818.11384848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.06512422
PAW double counting = 96154.35007175 -93681.07685654
entropy T*S EENTRO = 0.01304015
eigenvalues EBANDS = -5209.57966236
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.36349385 eV
energy without entropy = -1555.37653400 energy(sigma->0) = -1555.36784057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) : 0.8925246E-03 (-0.4698444E-02)
number of electron 983.9999681 magnetization
augmentation part -2.8085436 magnetization
Broyden mixing:
rms(total) = 0.23681E-01 rms(broyden)= 0.23650E-01
rms(prec ) = 0.29452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
2.5471 2.5471 1.3437 0.9534 0.9534 1.0343 1.0343 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68845.56389355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.63145694
PAW double counting = 96114.13557953 -93640.76852637
entropy T*S EENTRO = 0.01303384
eigenvalues EBANDS = -5182.78888911
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.36260133 eV
energy without entropy = -1555.37563516 energy(sigma->0) = -1555.36694594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.2024906E-02 (-0.1382431E-02)
number of electron 983.9999681 magnetization
augmentation part -2.8095407 magnetization
Broyden mixing:
rms(total) = 0.21997E-01 rms(broyden)= 0.21989E-01
rms(prec ) = 0.26467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
2.8652 2.4509 1.4370 0.9432 0.9432 1.0439 1.0439 0.9601 0.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68852.63603203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.73541092
PAW double counting = 96083.76079885 -93610.38024301
entropy T*S EENTRO = 0.01304077
eigenvalues EBANDS = -5175.83623913
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.36462623 eV
energy without entropy = -1555.37766700 energy(sigma->0) = -1555.36897315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.2435938E-02 (-0.7608897E-03)
number of electron 983.9999681 magnetization
augmentation part -2.8031917 magnetization
Broyden mixing:
rms(total) = 0.10014E-01 rms(broyden)= 0.99985E-02
rms(prec ) = 0.15163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
3.1820 2.5064 1.3795 1.3795 0.9458 0.9458 1.0630 1.0630 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68859.35574957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.79695819
PAW double counting = 96023.00600095 -93549.61126289
entropy T*S EENTRO = 0.01304319
eigenvalues EBANDS = -5169.19468944
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.36706217 eV
energy without entropy = -1555.38010536 energy(sigma->0) = -1555.37140990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) :-0.6058141E-02 (-0.2232417E-03)
number of electron 983.9999681 magnetization
augmentation part -2.8053856 magnetization
Broyden mixing:
rms(total) = 0.90960E-02 rms(broyden)= 0.90930E-02
rms(prec ) = 0.11916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
3.6052 2.4765 2.0700 1.5083 0.9037 0.9037 1.0119 1.0119 0.8539 0.9390
0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68870.74823910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.90824967
PAW double counting = 96018.63436495 -93545.25426016
entropy T*S EENTRO = 0.01304343
eigenvalues EBANDS = -5157.90491650
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.37312031 eV
energy without entropy = -1555.38616374 energy(sigma->0) = -1555.37746812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.6024033E-02 (-0.1934646E-03)
number of electron 983.9999681 magnetization
augmentation part -2.8070526 magnetization
Broyden mixing:
rms(total) = 0.77466E-02 rms(broyden)= 0.77445E-02
rms(prec ) = 0.89886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
4.5962 2.6347 2.2520 1.5375 0.9422 0.9422 1.0541 1.0541 1.1100 1.1100
0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68880.12897920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.97300155
PAW double counting = 96041.15532355 -93567.79412143
entropy T*S EENTRO = 0.01304714
eigenvalues EBANDS = -5148.57605336
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.37914434 eV
energy without entropy = -1555.39219148 energy(sigma->0) = -1555.38349339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) :-0.4353334E-02 (-0.2555238E-03)
number of electron 983.9999681 magnetization
augmentation part -2.8074320 magnetization
Broyden mixing:
rms(total) = 0.46341E-02 rms(broyden)= 0.46258E-02
rms(prec ) = 0.52171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
4.6467 2.7019 2.3814 1.5690 0.9152 0.9152 1.1080 1.1080 0.9995 0.9995
0.9826 0.9826 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68886.26628427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.98084939
PAW double counting = 96052.79760603 -93579.43593525
entropy T*S EENTRO = 0.01304958
eigenvalues EBANDS = -5142.45142056
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38349768 eV
energy without entropy = -1555.39654726 energy(sigma->0) = -1555.38784754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.9956527E-03 (-0.8377985E-04)
number of electron 983.9999681 magnetization
augmentation part -2.8072757 magnetization
Broyden mixing:
rms(total) = 0.56846E-02 rms(broyden)= 0.56822E-02
rms(prec ) = 0.61025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
5.1792 2.7756 2.4053 1.3598 1.3598 1.0934 1.0934 0.9688 0.9688 1.0556
1.0556 0.9298 0.8290 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68887.25077572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.98085649
PAW double counting = 96057.44190135 -93584.08225532
entropy T*S EENTRO = 0.01304949
eigenvalues EBANDS = -5141.46590702
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38449333 eV
energy without entropy = -1555.39754282 energy(sigma->0) = -1555.38884316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2982
total energy-change (2. order) :-0.8396229E-03 (-0.2532543E-04)
number of electron 983.9999681 magnetization
augmentation part -2.8076929 magnetization
Broyden mixing:
rms(total) = 0.36780E-02 rms(broyden)= 0.36768E-02
rms(prec ) = 0.40225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
5.9727 2.8542 2.4270 1.5500 1.5500 1.0394 1.0394 0.8911 0.8911 1.0480
1.0480 1.0075 0.9058 0.9058 0.7826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68888.52320357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.98192278
PAW double counting = 96053.23415040 -93579.87369857
entropy T*S EENTRO = 0.01304933
eigenvalues EBANDS = -5140.19619073
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38533295 eV
energy without entropy = -1555.39838228 energy(sigma->0) = -1555.38968273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) :-0.7960473E-03 (-0.1672099E-04)
number of electron 983.9999681 magnetization
augmentation part -2.8070215 magnetization
Broyden mixing:
rms(total) = 0.16262E-02 rms(broyden)= 0.16242E-02
rms(prec ) = 0.19367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
6.4252 3.0100 2.4560 1.7502 1.7502 1.0732 1.0732 0.9188 0.9188 1.0449
1.0449 0.9738 0.9738 0.9588 0.8086 0.8086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68889.35776695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.97017508
PAW double counting = 96042.26145940 -93568.89688685
entropy T*S EENTRO = 0.01304951
eigenvalues EBANDS = -5139.35479660
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38612900 eV
energy without entropy = -1555.39917851 energy(sigma->0) = -1555.39047884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.5954573E-03 (-0.6141295E-05)
number of electron 983.9999681 magnetization
augmentation part -2.8067565 magnetization
Broyden mixing:
rms(total) = 0.10082E-02 rms(broyden)= 0.10074E-02
rms(prec ) = 0.12564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
6.9518 3.0499 2.3043 2.3043 1.0722 1.0722 0.8945 0.8945 1.0174 1.0174
1.2607 1.2607 1.1383 1.1383 0.9180 0.8060 0.8060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68889.93171601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96548433
PAW double counting = 96040.64288526 -93567.27627783
entropy T*S EENTRO = 0.01304984
eigenvalues EBANDS = -5138.77878745
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38672446 eV
energy without entropy = -1555.39977430 energy(sigma->0) = -1555.39107441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) :-0.3900893E-03 (-0.4395047E-05)
number of electron 983.9999681 magnetization
augmentation part -2.8065976 magnetization
Broyden mixing:
rms(total) = 0.15616E-02 rms(broyden)= 0.15611E-02
rms(prec ) = 0.16864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
7.0022 3.1875 2.3759 2.3759 1.5818 0.9628 0.9628 0.9237 0.9237 1.2910
1.1454 1.1454 0.9814 0.9814 1.1011 0.8153 0.8153 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68890.32764958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96152698
PAW double counting = 96037.97223916 -93564.60336923
entropy T*S EENTRO = 0.01305000
eigenvalues EBANDS = -5138.38154928
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38711455 eV
energy without entropy = -1555.40016455 energy(sigma->0) = -1555.39146455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1923559E-03 (-0.2369821E-05)
number of electron 983.9999681 magnetization
augmentation part -2.8069033 magnetization
Broyden mixing:
rms(total) = 0.10006E-02 rms(broyden)= 0.10003E-02
rms(prec ) = 0.10909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
7.1928 3.4072 2.5874 2.3902 1.4412 1.4412 1.0429 1.0429 1.1756 1.1756
0.9189 0.9189 0.9905 0.9905 1.0147 0.8135 0.8135 0.8172 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68890.65320004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96689135
PAW double counting = 96042.46081093 -93569.09305014
entropy T*S EENTRO = 0.01304992
eigenvalues EBANDS = -5138.06044632
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38730690 eV
energy without entropy = -1555.40035682 energy(sigma->0) = -1555.39165688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) :-0.9600863E-04 (-0.4628620E-05)
number of electron 983.9999681 magnetization
augmentation part -2.8072877 magnetization
Broyden mixing:
rms(total) = 0.99118E-03 rms(broyden)= 0.99013E-03
rms(prec ) = 0.10529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
7.2828 3.5638 2.6573 2.3440 1.6996 0.9718 0.9718 1.0776 1.0776 0.8943
0.8943 1.2494 1.0509 1.0509 1.0495 1.0495 1.0440 0.8174 0.8174 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68890.79362370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96745726
PAW double counting = 96043.51236266 -93570.14466574
entropy T*S EENTRO = 0.01304985
eigenvalues EBANDS = -5137.92062064
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38740291 eV
energy without entropy = -1555.40045276 energy(sigma->0) = -1555.39175286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) :-0.6086608E-04 (-0.6930122E-06)
number of electron 983.9999681 magnetization
augmentation part -2.8071299 magnetization
Broyden mixing:
rms(total) = 0.51572E-03 rms(broyden)= 0.51563E-03
rms(prec ) = 0.56694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
7.5385 4.2235 2.7770 2.3752 1.8933 0.9968 0.9968 1.5000 1.1599 1.1599
0.9085 0.9085 1.0111 1.0111 1.0866 1.0866 1.1162 0.9312 0.8091 0.8091
0.8163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68890.85525794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96685045
PAW double counting = 96043.24575314 -93569.87793149
entropy T*S EENTRO = 0.01305000
eigenvalues EBANDS = -5137.85856533
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38746378 eV
energy without entropy = -1555.40051377 energy(sigma->0) = -1555.39181378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.6756659E-04 (-0.1404230E-05)
number of electron 983.9999681 magnetization
augmentation part -2.8070638 magnetization
Broyden mixing:
rms(total) = 0.35663E-03 rms(broyden)= 0.35601E-03
rms(prec ) = 0.38427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
7.6432 4.6137 2.8509 2.4252 1.8681 1.7678 0.9668 0.9668 1.1788 1.1788
0.9942 0.9942 0.8867 0.8867 0.9807 0.9807 1.0491 1.0491 0.9149 0.7998
0.7913 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68890.97026494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96739228
PAW double counting = 96043.62628695 -93570.25860136
entropy T*S EENTRO = 0.01305004
eigenvalues EBANDS = -5137.74403172
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38753134 eV
energy without entropy = -1555.40058138 energy(sigma->0) = -1555.39188136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) :-0.1886894E-04 (-0.3238004E-06)
number of electron 983.9999681 magnetization
augmentation part -2.8070314 magnetization
Broyden mixing:
rms(total) = 0.39102E-03 rms(broyden)= 0.39095E-03
rms(prec ) = 0.41187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6736
7.8238 4.7868 2.8112 2.4043 2.4043 1.6682 0.9671 0.9671 1.1308 1.1308
1.2288 1.2288 0.9125 0.9125 0.9737 0.9737 1.0621 1.0621 0.9198 0.8028
0.8028 0.7599 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68891.00393663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96764148
PAW double counting = 96043.31174229 -93569.94418379
entropy T*S EENTRO = 0.01305006
eigenvalues EBANDS = -5137.71050102
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38755021 eV
energy without entropy = -1555.40060027 energy(sigma->0) = -1555.39190023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1290977E-04 (-0.1978484E-06)
number of electron 983.9999681 magnetization
augmentation part -2.8070366 magnetization
Broyden mixing:
rms(total) = 0.21188E-03 rms(broyden)= 0.21177E-03
rms(prec ) = 0.22747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
8.0076 5.2243 2.9374 2.4652 2.2879 1.7123 0.9922 0.9922 1.2303 1.2303
0.9178 0.9178 0.9339 0.9339 1.0801 1.0801 1.0899 1.0899 0.9926 0.9926
0.8030 0.8030 0.8325 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68891.03146893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96805642
PAW double counting = 96043.29375040 -93569.92645955
entropy T*S EENTRO = 0.01305005
eigenvalues EBANDS = -5137.68312892
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38756312 eV
energy without entropy = -1555.40061318 energy(sigma->0) = -1555.39191314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.7197028E-05 (-0.4059516E-06)
number of electron 983.9999681 magnetization
augmentation part -2.8070366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 32447.07002493
-Hartree energ DENC = -68891.05426790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96820103
PAW double counting = 96043.24062289 -93569.87327222
entropy T*S EENTRO = 0.01305004
eigenvalues EBANDS = -5137.66054157
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.38757032 eV
energy without entropy = -1555.40062036 energy(sigma->0) = -1555.39192033
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.7409 2 -87.7294 3 -87.7469 4 -87.7342 5 -87.9430
6 -88.1254 7 -87.8567 8 -88.1260 9 -87.7307 10 -87.6213
11 -87.7323 12 -87.6592 13 -87.7176 14 -87.7548 15 -87.7368
16 -87.7559 17 -87.7411 18 -87.7334 19 -87.7494 20 -87.7417
21 -88.0404 22 -88.1281 23 -88.1054 24 -88.1286 25 -87.7313
26 -87.6723 27 -87.7323 28 -87.7006 29 -87.7391 30 -87.7555
31 -87.7552 32 -87.7583 33 -87.7454 34 -87.7436 35 -87.7434
36 -87.7461 37 -88.1096 38 -88.1270 39 -88.0197 40 -88.1277
41 -87.7304 42 -87.7044 43 -87.7298 44 -87.7034 45 -87.7352
46 -87.7568 47 -87.7295 48 -87.7578 49 -87.7417 50 -87.7263
51 -87.7462 52 -87.7246 53 -88.0035 54 -88.1251 55 -88.0696
56 -88.1255 57 -87.7305 58 -87.6472 59 -87.7318 60 -87.6460
61 -87.7087 62 -87.7553 63 -87.7222 64 -87.7546 65 -87.7562
66 -87.7507 67 -87.7748 68 -87.7402 69 -87.9717 70 -88.1295
71 -88.1903 72 -88.1283 73 -87.7351 74 -87.7402 75 -87.7394
76 -87.6756 77 -87.7600 78 -87.7623 79 -87.8538 80 -87.7581
81 -87.7477 82 -87.7467 83 -87.7403 84 -87.7911 85 -87.9300
86 -88.1283 87 -88.0235 88 -88.1313 89 -87.7314 90 -87.6768
91 -87.7291 92 -87.8470 93 -87.7422 94 -87.7596 95 -87.7227
96 -87.7719 97 -87.7442 98 -87.7352 99 -87.7426 100 -87.7380
101 -88.0832 102 -88.1253 103 -88.0312 104 -88.1258 105 -87.7314
106 -87.6973 107 -87.7313 108 -87.6834 109 -87.7230 110 -87.7567
111 -87.7085 112 -87.7567 113 -87.7435 114 -87.7306 115 -87.7382
116 -87.7319 117 -87.9776 118 -88.1280 119 -88.0650 120 -88.1278
121 -87.7315 122 -87.6638 123 -87.7292 124 -87.6743 125 -87.7341
126 -87.7563 127 -87.7240 128 -87.7560 129 -87.7430 130 -87.7344
131 -87.7456 132 -87.7308 133 -88.0959 134 -88.1275 135 -88.0939
136 -88.1261 137 -87.7302 138 -87.6665 139 -87.7301 140 -87.6808
141 -87.7182 142 -87.7570 143 -87.7317 144 -87.7521 145 -87.0715
146 -87.2291 147 -87.8519 148 -74.8426 149 -74.9249 150 -74.3218
151 -74.9272 152 -74.7770 153 -74.9277 154 -75.1003 155 -74.9263
156 -74.9338 157 -74.9266 158 -74.8379 159 -74.9262 160 -74.8600
161 -74.9244 162 -74.8412 163 -74.9265 164 -74.5895 165 -74.9272
166 -74.5232 167 -74.9252 168 -74.5504 169 -74.9283 170 -74.8629
171 -74.9287 172 -74.8649 173 -74.9248 174 -74.8008 175 -74.9253
176 -74.8626 177 -74.9274 178 -74.9835 179 -74.9268 180 -75.1955
181 -74.9281 182 -74.9180 183 -74.9259 184 -73.8403 185 -74.0961
186 -73.7852 187 -74.8726 188 -73.7652 189 -73.6997 190 -38.2166
191 -38.3049 192 -38.0482 193 -38.3121 194 -38.1522 195 -38.3042
196 -38.3918 197 -38.3033 198 -38.3170 199 -38.3103 200 -38.1607
201 -38.3044 202 -38.2093 203 -38.3045 204 -38.1243 205 -38.3110
206 -37.7612 207 -38.3032 208 -38.5275 209 -38.3030 210 -38.3247
211 -38.3123 212 -38.1750 213 -38.3036 214 -38.2074 215 -38.3039
216 -38.1486 217 -38.3089 218 -38.2639 219 -38.3024 220 -38.4439
221 -38.3039 222 -38.9999 223 -38.3114 224 -38.2967 225 -38.3045
226 -35.3473 227 -35.2336 228 -35.2620 229 -35.0286 230 -35.1743
231 -35.4876 232 -35.5480 233 -35.4188 234 -35.2895 235 -35.2387
236 -35.0097 237 -34.9754 238 -35.1507 239 -35.0627 240 -35.0339
241 -35.2079 242 -35.3419 243 -35.2377 244 -35.0299 245 -35.1259
246 -35.5048 247 -35.5204 248 -35.5065 249 -35.2919 250 -35.3467
251 -35.3474 252 -35.4339 253 -35.3672 254 -35.2292 255 -35.2319
256 -35.1467 257 -35.2257 258 -35.1303 259 -35.2844 260 -35.1199
261 -35.6246 262 -35.6087 263 -35.5608 264 -35.7471 265 -35.5531
266 -51.4324 267 -51.8589 268 -51.4254 269 -53.1806 270 -51.7822
271 -53.4542 272 -51.9701 273 -52.0295 274 -51.7276 275 -53.1897
276 -51.7800 277 -53.4299 278 -51.9993 279 -53.3052 280 -51.9398
281 -53.1355 282 -51.8236
E-fermi : 1.4951 XC(G=0): -6.7487 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.5890 2.00000
4 -19.5832 2.00000
5 -19.5808 2.00000
6 -19.5502 2.00000
7 -19.4026 2.00000
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17 -19.1772 2.00000
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23 -18.9017 2.00000
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28 -18.8267 2.00000
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63 -9.1116 2.00000
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93 -8.3562 2.00000
94 -8.2300 2.00000
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96 -8.1975 2.00000
97 -8.1953 2.00000
98 -8.1525 2.00000
99 -8.1299 2.00000
100 -8.1194 2.00000
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104 -7.9286 2.00000
105 -7.9274 2.00000
106 -7.9242 2.00000
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160 -6.1739 2.00000
161 -6.1535 2.00000
162 -6.1464 2.00000
163 -6.1251 2.00000
164 -6.0975 2.00000
165 -6.0101 2.00000
166 -5.9957 2.00000
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169 -5.9035 2.00000
170 -5.8352 2.00000
171 -5.7449 2.00000
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174 -5.6304 2.00000
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201 -4.9437 2.00000
202 -4.9320 2.00000
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205 -4.8012 2.00000
206 -4.7859 2.00000
207 -4.7595 2.00000
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211 -4.6614 2.00000
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218 -4.4818 2.00000
219 -4.4243 2.00000
220 -4.4200 2.00000
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222 -4.2698 2.00000
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230 -4.0415 2.00000
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234 -3.9169 2.00000
235 -3.9102 2.00000
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263 -3.3381 2.00000
264 -3.3131 2.00000
265 -3.3028 2.00000
266 -3.2709 2.00000
267 -3.2566 2.00000
268 -3.2339 2.00000
269 -3.2303 2.00000
270 -3.2278 2.00000
271 -3.2235 2.00000
272 -3.1950 2.00000
273 -3.1911 2.00000
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275 -3.1768 2.00000
276 -3.1624 2.00000
277 -3.1448 2.00000
278 -3.1305 2.00000
279 -3.1243 2.00000
280 -3.0848 2.00000
281 -3.0134 2.00000
282 -3.0086 2.00000
283 -2.9890 2.00000
284 -2.9713 2.00000
285 -2.9256 2.00000
286 -2.9115 2.00000
287 -2.8681 2.00000
288 -2.8643 2.00000
289 -2.8449 2.00000
290 -2.8232 2.00000
291 -2.8228 2.00000
292 -2.8000 2.00000
293 -2.7815 2.00000
294 -2.7736 2.00000
295 -2.7698 2.00000
296 -2.7549 2.00000
297 -2.7277 2.00000
298 -2.7207 2.00000
299 -2.7190 2.00000
300 -2.6887 2.00000
301 -2.6744 2.00000
302 -2.6722 2.00000
303 -2.6565 2.00000
304 -2.6314 2.00000
305 -2.6067 2.00000
306 -2.6002 2.00000
307 -2.5977 2.00000
308 -2.5856 2.00000
309 -2.5757 2.00000
310 -2.5674 2.00000
311 -2.5646 2.00000
312 -2.5567 2.00000
313 -2.5536 2.00000
314 -2.5458 2.00000
315 -2.5399 2.00000
316 -2.5280 2.00000
317 -2.5174 2.00000
318 -2.5074 2.00000
319 -2.5052 2.00000
320 -2.4715 2.00000
321 -2.4668 2.00000
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325 -2.4025 2.00000
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327 -2.3866 2.00000
328 -2.3722 2.00000
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330 -2.3508 2.00000
331 -2.3398 2.00000
332 -2.3272 2.00000
333 -2.2897 2.00000
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336 -2.2461 2.00000
337 -2.2444 2.00000
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340 -2.2050 2.00000
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343 -2.1673 2.00000
344 -2.1527 2.00000
345 -2.1034 2.00000
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350 -1.9033 2.00000
351 -1.8983 2.00000
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355 -1.8643 2.00000
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360 -1.8082 2.00000
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362 -1.7816 2.00000
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364 -1.7570 2.00000
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366 -1.7457 2.00000
367 -1.7375 2.00000
368 -1.7314 2.00000
369 -1.7185 2.00000
370 -1.7048 2.00000
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373 -1.6101 2.00000
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375 -1.3699 2.00000
376 -1.3504 2.00000
377 -1.3467 2.00000
378 -1.3408 2.00000
379 -1.3227 2.00000
380 -1.3178 2.00000
381 -1.3089 2.00000
382 -1.2530 2.00000
383 -1.2487 2.00000
384 -1.2444 2.00000
385 -1.2268 2.00000
386 -1.2150 2.00000
387 -1.2086 2.00000
388 -1.1644 2.00000
389 -1.1574 2.00000
390 -1.1308 2.00000
391 -1.1143 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.65080 465.65080 465.65080
Ewald 48033.68592-57643.30748 42056.28125 -129.26277 655.92083 51.80181
Hartree 59422.03745-42923.05507 52392.08125 32.66365 618.66889 75.68979
E(xc) -3620.02545 -3625.78655 -3617.75608 -0.48353 -0.04216 -0.45104
Local ************ 88301.74305************ 41.37635 -1280.29520 -139.72311
n-local 4296.92873 4301.61027 4326.67572 -7.88749 -0.91491 1.93981
augment -569.15454 -552.57370 -570.87878 3.62425 0.75038 0.38346
Kinetic 11522.03376 11637.71073 11375.80258 56.62180 7.03581 11.40555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.0471724 -38.0079491 -67.0152069 -3.3477507 1.1236483 1.0462776
in kB -6.9205211 -10.5015771 -18.5162678 -0.9249818 0.3104635 0.2890860
external PRESSURE = -11.9794553 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
0.409E+02 -.545E+01 -.295E+02 0.348E-12 0.165E-11 -.739E-12 -.410E+02 0.537E+01 0.296E+02 -.175E-02 0.334E-02 0.158E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74299 10.43971 2.23151 -0.000416 -0.006927 -0.000611
10.74299 12.37318 0.86434 0.009555 0.003275 0.025148
1.07566 10.43971 3.59867 -0.002644 -0.003448 -0.005238
1.07566 12.37318 15.90318 0.010755 -0.006487 -0.007279
10.76677 18.18746 2.16962 -0.003749 -0.006605 0.003376
10.70680 4.58574 0.87581 0.001573 -0.003052 -0.000283
1.08699 18.24175 3.54947 0.000395 -0.003893 -0.012025
1.03990 4.58445 15.89298 0.003628 -0.001905 0.004459
10.73481 6.56493 2.21813 0.004453 0.002923 -0.006304
10.74034 16.21846 0.85586 -0.004673 0.002009 -0.004554
1.06750 6.56524 3.61356 0.004208 0.004272 -0.005652
1.07888 16.23425 15.89096 -0.003455 0.001319 -0.002842
10.74299 14.30664 2.23151 -0.018901 -0.101172 0.041849
10.74299 8.50625 0.86434 -0.003851 0.003723 0.003110
1.07566 14.30664 3.59867 0.053739 0.098026 0.012141
1.07566 8.50625 15.90318 0.001190 0.011654 0.017776
10.74299 10.43971 7.70018 -0.003750 -0.004243 -0.009047
10.74299 12.37318 6.33301 0.003253 -0.021526 0.014940
1.07566 10.43971 9.06734 -0.006737 -0.012818 -0.006142
1.07566 12.37318 4.96584 -0.010513 0.018114 0.015405
10.81590 18.18465 7.68491 -0.005207 0.007683 0.003624
10.70557 4.58438 6.34521 0.004156 0.003991 -0.003337
1.14715 18.18111 9.07813 0.021288 0.000815 -0.014598
1.03783 4.58486 4.95559 0.004409 0.005407 -0.000764
10.73594 6.56539 7.68616 0.003675 0.003486 -0.000343
10.76884 16.22809 6.33041 0.000309 0.004826 0.000658
1.06839 6.56566 9.08214 0.004157 -0.000057 0.001025
1.09906 16.27446 4.93576 -0.001661 0.011534 0.002257
10.74299 14.30664 7.70018 0.020065 -0.048049 -0.007276
10.74299 8.50625 6.33301 -0.003317 -0.002272 -0.011346
1.07566 14.30664 9.06734 0.019077 0.009994 0.014217
1.07566 8.50625 4.96584 -0.003790 0.010713 0.023401
10.74299 10.43971 13.16885 -0.000433 -0.012225 -0.007173
10.74299 12.37318 11.80168 -0.004712 0.006671 0.003011
1.07566 10.43971 14.53601 -0.001079 -0.001321 0.008566
1.07566 12.37318 10.43451 0.003925 -0.000479 -0.015151
10.79275 18.21610 13.16268 0.000990 -0.003402 -0.001772
10.70511 4.58513 11.81249 0.006620 0.002697 -0.001058
1.11341 18.21386 14.56391 -0.003637 0.000415 -0.005481
1.03756 4.58666 10.42441 0.005533 -0.000379 0.003037
10.73987 6.56447 13.15500 -0.000261 0.003879 0.000136
10.75516 16.24124 11.81909 -0.000178 -0.001252 -0.002933
1.07227 6.56479 14.55137 0.000045 -0.000183 0.001589
1.10104 16.23558 10.44549 -0.000267 0.001602 -0.002016
10.74299 14.30664 13.16885 0.014556 -0.053278 0.045290
10.74299 8.50625 11.80168 0.000160 0.006930 -0.007528
1.07566 14.30664 14.53601 0.008520 -0.046912 -0.056344
1.07566 8.50625 10.43451 -0.004512 0.004046 0.010213
3.00913 10.43971 2.23151 -0.000691 -0.003637 0.004452
3.00913 12.37318 0.86434 0.002931 0.009174 0.012998
4.94259 10.43971 3.59867 -0.004385 -0.003300 -0.000573
4.94259 12.37318 15.90318 0.006356 -0.000675 -0.012334
3.03318 18.21590 2.19563 -0.002814 -0.000561 0.002814
2.97290 4.58500 0.87591 0.002484 -0.001665 -0.002182
4.94922 18.23234 3.60394 -0.003369 0.000743 -0.008166
4.90686 4.58383 15.89301 0.003513 -0.003577 0.001999
3.00081 6.56464 2.21775 0.004837 0.002719 -0.005360
3.01058 16.23369 0.87711 -0.007305 0.005019 -0.001646
4.93405 6.56547 3.61336 0.004545 0.004330 -0.004724
4.95223 16.21852 15.91866 -0.006900 -0.000756 -0.003075
3.00913 14.30664 2.23151 -0.019450 -0.094987 0.057290
3.00913 8.50625 0.86434 -0.004401 0.002207 0.001639
4.94259 14.30664 3.59867 -0.015949 -0.035142 -0.064204
4.94259 8.50625 15.90318 -0.000245 0.011219 0.015342
3.00913 10.43971 7.70018 -0.006208 0.001926 0.005517
3.00913 12.37318 6.33301 0.000923 0.003897 -0.024407
4.94259 10.43971 9.06734 -0.001806 0.004525 -0.068786
4.94259 12.37318 4.96584 0.004883 0.010362 0.006981
3.09083 18.23716 7.70423 0.043741 0.070077 0.004820
2.97163 4.58500 6.34469 0.004172 0.004623 -0.004083
5.06084 18.48421 9.00854 -0.005095 0.270052 -0.001986
4.90499 4.58544 4.95556 0.005002 0.005579 -0.000574
3.00156 6.56577 7.68618 0.002736 0.004307 -0.001008
3.03067 16.26395 6.34436 0.027701 -0.016902 0.001457
4.93588 6.56716 9.07969 0.003299 -0.000673 -0.002216
4.95250 16.24754 4.93840 -0.002542 0.000035 -0.009995
3.00913 14.30664 7.70018 0.033053 0.120563 -0.034619
3.00913 8.50625 6.33301 -0.003140 -0.000992 -0.020920
4.94259 14.30664 9.06734 0.022756 0.621965 0.026628
4.94259 8.50625 4.96584 -0.000112 0.008562 0.021912
3.00913 10.43971 13.16885 0.001874 -0.015432 -0.007901
3.00913 12.37318 11.80168 0.004404 0.015816 0.007864
4.94259 10.43971 14.53601 0.003598 -0.005099 0.014806
4.94259 12.37318 10.43451 0.009851 0.055432 0.108855
3.05797 18.21814 13.20295 -0.001590 0.006103 -0.003531
2.97116 4.58530 11.81253 0.004858 0.003569 -0.001349
4.97275 18.18608 14.59876 -0.002120 0.002492 -0.006355
4.90453 4.58865 10.42468 0.005663 0.001162 0.003752
3.00609 6.56436 13.15522 -0.000373 0.003932 0.000052
3.04735 16.26419 11.82119 0.002506 0.006015 -0.004563
4.93921 6.56439 14.55174 0.000082 -0.000233 0.001150
4.96824 16.38043 10.39292 0.005093 0.119631 0.007792
3.00913 14.30664 13.16885 0.074895 0.057748 -0.053316
3.00913 8.50625 11.80168 -0.000819 0.005265 -0.005763
4.94259 14.30664 14.53601 0.021997 -0.088821 -0.004815
4.94259 8.50625 10.43451 -0.005837 0.010287 0.036015
6.87606 10.43971 2.23151 0.002800 -0.001398 0.010740
6.87606 12.37318 0.86434 -0.003352 0.007343 0.005460
8.80952 10.43971 3.59867 -0.001125 -0.003795 0.002240
8.80952 12.37318 15.90318 0.000261 0.004393 -0.000124
6.90435 18.23734 2.23700 -0.002715 -0.003713 0.002315
6.83988 4.58574 0.87582 0.001774 -0.002480 0.000268
8.86259 18.21367 3.58754 -0.005159 -0.001874 -0.003953
8.77361 4.58498 15.89291 0.002607 -0.002544 0.002780
6.86786 6.56498 2.21819 0.004293 0.002969 -0.005622
6.88439 16.25005 0.89626 -0.009071 0.001194 -0.002718
8.80125 6.56540 3.61373 0.004321 0.004467 -0.005748
8.80885 16.23775 15.88848 -0.012228 0.004756 -0.001276
6.87606 14.30664 2.23151 0.031484 -0.051662 0.071232
6.87606 8.50625 0.86434 -0.005260 0.004343 -0.000944
8.80952 14.30664 3.59867 0.032515 -0.087184 -0.079412
8.80952 8.50625 15.90318 0.000518 0.012927 0.018641
6.87606 10.43971 7.70018 0.004572 -0.003739 -0.013506
6.87606 12.37318 6.33301 0.008797 -0.022020 0.015884
8.80952 10.43971 9.06734 -0.001795 -0.016645 0.008626
8.80952 12.37318 4.96584 0.003558 0.008707 0.004124
6.95541 18.18095 7.62357 -0.031070 0.054087 0.054793
6.83863 4.58553 6.34492 0.004495 0.004042 -0.003435
8.86866 18.14777 9.04989 -0.006795 -0.007288 -0.003902
8.77197 4.58546 4.95585 0.005159 0.005623 -0.001203
6.87005 6.56591 7.68590 0.004698 0.003866 -0.000863
6.89593 16.21113 6.31032 -0.028481 0.008912 0.017343
8.80285 6.56569 9.08242 0.003755 -0.000263 0.001174
8.83409 16.24140 4.93787 0.001651 0.007986 0.004871
6.87606 14.30664 7.70018 -0.003864 -0.085521 -0.012421
6.87606 8.50625 6.33301 -0.005401 -0.000911 -0.011910
8.80952 14.30664 9.06734 0.002238 -0.171044 -0.035080
8.80952 8.50625 4.96584 -0.000358 0.012194 0.020921
6.87606 10.43971 13.16885 -0.007431 -0.015465 -0.016420
6.87606 12.37318 11.80168 0.007725 0.006266 0.020934
8.80952 10.43971 14.53601 0.001475 -0.002970 0.007724
8.80952 12.37318 10.43451 0.000722 -0.023791 -0.048503
6.89248 18.15973 13.20869 -0.004302 0.005207 0.000460
6.83865 4.58505 11.81234 0.005668 0.003014 -0.000843
8.84871 18.21385 14.54661 -0.001636 0.005882 -0.008104
8.77164 4.58686 10.42417 0.006077 -0.000859 0.003021
6.87252 6.56426 13.15488 -0.000360 0.003119 -0.000320
6.87429 16.23330 11.81093 -0.003123 0.008694 0.000945
8.80598 6.56502 14.55105 0.000163 0.000198 0.001191
8.81971 16.21670 10.43087 -0.003512 -0.000314 -0.000000
6.87606 14.30664 13.16885 -0.015969 -0.111733 -0.002934
6.87606 8.50625 11.80168 0.007199 0.005635 -0.002718
8.80952 14.30664 14.53601 -0.037564 -0.052741 -0.053173
8.80952 8.50625 10.43451 -0.005485 0.004669 0.002553
8.37788 23.33884 9.73976 0.011516 0.022329 0.028562
7.10867 23.23158 6.90262 -0.035583 -0.041680 0.009067
5.50440 21.80249 9.40925 0.017974 0.165065 0.038511
10.83764 19.50301 1.10339 -0.002440 -0.005528 -0.001050
10.62891 3.28380 1.95618 0.000981 -0.001039 0.001623
1.10163 19.63245 4.45429 -0.016762 0.010122 0.005051
0.96085 3.28236 14.81327 0.001165 0.000428 -0.002319
10.89532 19.48375 6.61275 0.001043 0.015974 0.010762
10.62866 3.28253 7.42586 0.000498 0.004561 0.001771
1.23766 19.53395 10.11990 0.022598 -0.018421 0.015905
0.96170 3.28344 3.87450 0.000905 0.002143 -0.000434
10.89797 19.51163 12.07050 0.007705 -0.011661 -0.009593
10.62780 3.28226 12.89143 0.000476 0.003542 0.002721
1.17702 19.52209 15.63626 -0.003614 -0.000896 0.002742
0.96094 3.28529 9.34311 0.001706 0.000766 -0.002898
3.12778 19.51920 1.11501 -0.001690 -0.003087 -0.002980
2.89515 3.28331 1.95637 0.000471 -0.002502 0.002735
4.97875 19.52625 4.69355 -0.001538 0.002731 -0.001956
4.82814 3.28178 14.81339 0.000458 -0.000959 -0.002763
3.09396 19.55415 6.65752 0.034136 -0.142455 -0.097007
2.89466 3.28397 7.42622 0.000622 0.005474 0.001628
5.19823 20.08027 9.59355 -0.081363 0.136932 -0.291199
4.82894 3.28392 3.87462 0.000770 0.002492 -0.000714
3.20934 19.56472 12.22624 0.024269 0.004278 -0.002577
2.89455 3.28171 12.89072 0.000916 0.003705 0.002389
5.07034 19.50492 15.65703 -0.003374 0.000161 0.003928
4.82800 3.28841 9.34203 0.001353 0.002669 -0.002825
6.99264 19.53252 1.14845 -0.001779 -0.005760 -0.000098
6.76252 3.28430 1.95668 0.001039 -0.000876 0.001824
9.00186 19.52408 4.64441 -0.000034 -0.014730 0.005651
8.69454 3.28287 14.81324 0.000634 0.000362 -0.001913
7.04773 19.47347 6.52662 0.001126 0.008175 -0.016917
6.76172 3.28468 7.42675 0.000604 0.004887 0.001734
8.91130 19.40130 10.19720 -0.007697 -0.004193 0.002467
8.69592 3.28422 3.87449 0.001061 0.002151 -0.000480
6.95579 19.47526 12.13304 -0.038072 0.024021 -0.042518
6.76095 3.28159 12.89067 0.000634 0.003745 0.002661
8.90840 19.53013 15.61075 -0.004453 0.001942 0.005900
8.69491 3.28570 9.34267 0.001305 0.000112 -0.002882
6.82244 24.87255 6.76684 0.089155 -0.027133 -0.004781
4.50066 22.68682 10.36923 -0.122546 -0.185513 0.011737
8.03556 24.92475 10.03959 -0.019021 -0.030548 -0.005079
1.88953 21.41733 8.02426 -0.154982 0.164607 -0.209189
7.52814 22.59963 5.42630 -0.024839 0.004790 0.030004
9.83730 23.06768 10.47515 0.051228 -0.050833 0.007352
10.08065 19.58254 0.45015 -0.000801 0.000537 0.003842
11.38691 3.21289 2.60879 -0.001392 -0.001685 0.000089
0.55852 19.63071 5.28223 0.004328 -0.002674 -0.008608
1.71824 3.21063 14.16043 -0.001214 -0.000714 0.000339
10.17324 19.53757 5.91779 0.017916 0.013547 0.012963
11.38653 3.21286 8.07903 -0.001833 -0.000151 -0.001032
0.51683 19.59041 10.81811 0.036572 0.024218 -0.029149
1.71955 3.21378 3.22136 -0.002082 -0.001818 0.001454
10.13861 19.57039 11.41947 0.002965 0.001569 0.000971
11.38535 3.21122 13.54425 -0.001283 -0.000685 -0.000299
0.41781 19.58566 16.29243 0.000620 -0.000490 -0.002306
1.71908 3.21484 8.69050 -0.000668 -0.001059 -0.000133
2.36451 19.59955 0.46781 0.000452 -0.000806 -0.000259
3.65307 3.21269 2.60907 -0.001087 -0.002199 0.000620
4.17510 19.62866 5.28614 0.010561 -0.016032 0.015982
5.58540 3.21070 14.16024 -0.001180 -0.001297 -0.000322
2.57719 20.35163 6.99946 -0.004485 0.048417 0.042435
3.65264 3.21463 8.07935 -0.001924 0.000303 -0.001541
1.78463 20.93727 8.86892 -0.127341 -0.111083 0.319423
5.58671 3.21468 3.22135 -0.002135 -0.002204 0.001313
2.60284 19.61872 11.44943 -0.022238 0.017113 -0.012790
3.65181 3.21094 13.54390 -0.000835 -0.000424 -0.000507
4.30664 19.58489 16.30750 0.001276 0.000833 -0.000352
5.58650 3.21765 8.68965 -0.001208 -0.000872 0.000221
6.23554 19.59185 0.49011 0.002343 0.001656 0.002958
7.52046 3.21393 2.60946 -0.001679 -0.002111 0.000145
8.23977 19.64753 5.28323 0.000597 0.002196 -0.001363
9.45190 3.21130 14.16022 -0.001246 -0.000750 0.000444
6.25900 19.56336 5.91505 0.000271 0.009138 0.002406
7.51978 3.21510 8.07985 -0.001590 -0.000391 -0.001395
8.14128 19.41024 10.83798 0.003317 0.023435 0.004393
9.45374 3.21530 3.22121 -0.002239 -0.002692 0.000647
6.11636 19.76300 11.71312 0.020382 0.019204 0.017329
7.51829 3.21087 13.54379 -0.001230 -0.000772 -0.000808
8.15683 19.59416 16.27152 0.000286 0.002279 0.002133
9.45330 3.21491 8.69038 -0.000889 -0.001503 -0.000513
9.16892 23.11254 12.46537 -0.008111 -0.011178 -0.018184
10.80921 22.49862 12.17815 0.001513 -0.008668 0.031490
10.92064 24.75387 13.20958 0.004185 0.023431 -0.010912
9.91065 25.43676 11.89784 0.005063 0.005335 0.005562
11.54646 24.83859 11.53823 -0.005774 0.011897 0.011739
2.76065 23.58460 9.68297 -0.022911 -0.057147 0.088100
2.53977 22.14999 10.73625 -0.059590 0.038206 -0.019044
2.00557 24.23807 11.99583 0.040199 -0.004852 -0.030401
3.63183 24.88538 11.64129 -0.025711 -0.039872 0.047549
3.44244 23.44701 12.69245 0.009759 0.026535 -0.042119
3.38517 23.06184 7.77442 -0.007338 0.008583 0.027580
4.49800 24.43198 7.86869 0.038499 -0.045200 0.025403
3.18408 24.48850 5.76610 0.041393 -0.018675 0.008112
3.77526 22.87432 5.30706 0.010009 0.007692 -0.007512
4.89064 24.26535 5.38570 0.000842 -0.004851 -0.009626
6.26994 22.22964 3.82425 -0.006475 0.006476 -0.010101
6.58900 23.95315 4.14057 0.016548 -0.021788 -0.019925
7.84060 23.14350 2.12205 0.011069 0.006859 -0.021875
8.68865 21.93498 3.12613 -0.009887 0.014418 0.004580
8.96632 23.67352 3.40347 -0.000959 -0.009895 -0.016765
11.41150 21.62023 8.04881 0.043743 0.058258 0.093595
0.72759 23.07053 8.57289 -0.019196 -0.129311 0.002616
11.31492 23.33341 6.31081 -0.002603 0.013524 -0.084193
0.64907 21.94380 5.70203 0.008580 0.102970 -0.005735
1.49051 23.43628 6.23405 -0.083168 -0.056966 -0.079752
8.58432 25.85544 7.27559 0.012178 0.008692 -0.047756
8.41895 25.45141 5.53778 0.004469 -0.033392 0.061174
8.07435 27.89009 5.91693 -0.036010 -0.028304 0.030815
6.74269 27.53658 7.05664 -0.013242 0.040576 -0.050754
6.57140 27.13558 5.32102 -0.007319 0.015936 0.043378
6.29472 25.65803 9.16899 0.020523 0.002311 0.053777
6.11137 25.05254 10.83982 0.034072 -0.025152 -0.036872
7.53889 26.94749 11.68615 -0.062742 0.017276 -0.059938
6.11713 27.55285 10.77968 0.006621 0.101161 0.035906
7.73596 27.53626 10.01270 -0.054184 0.031812 0.043796
8.93191 21.91053 7.86690 0.032579 -0.057543 -0.047173
9.44205 23.57194 7.51865 0.025373 0.000537 -0.016611
5.31493 21.60132 6.95689 -0.034733 -0.037754 -0.102925
7.68111 21.20635 10.27346 0.154423 -0.116322 0.089979
6.81064 22.27637 11.38900 0.048461 -0.025733 0.018196
8.62833 22.96644 7.94413 -0.012369 -0.028975 -0.000006
5.47995 22.48574 7.59707 -0.037501 -0.137016 0.046887
7.09126 22.12683 10.33501 0.008881 -0.113443 -0.008124
10.08889 23.27507 11.87235 0.020910 -0.004866 0.012214
10.64743 24.66130 12.14648 -0.001856 0.003985 0.014668
3.14328 23.06025 10.57623 -0.031405 -0.027835 0.081256
3.05310 23.96210 11.80118 0.057764 -0.073805 -0.088451
4.30025 23.48386 7.34472 0.040898 -0.070584 0.018864
4.02879 23.78790 5.86773 0.032237 -0.018690 0.037107
7.05234 22.95010 4.12250 0.021659 -0.015359 -0.030192
8.20701 22.92315 3.13581 -0.023204 0.000714 0.016342
0.69988 22.23743 7.84624 -0.130049 -0.059737 0.025036
0.64573 22.76440 6.43507 0.060489 0.019994 -0.010501
7.87019 25.80150 6.43346 -0.008412 0.041931 -0.010579
7.27574 27.17260 6.16571 -0.010235 -0.050966 0.016773
6.78535 25.60405 10.15871 -0.026479 0.078968 0.050546
7.06093 26.99576 10.69430 -0.036906 -0.002124 -0.027221
-----------------------------------------------------------------------------------
total drift: -0.064886 -0.079931 0.090590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1555.3875703201 eV
energy without entropy= -1555.4006203631 energy(sigma->0) = -1555.39192033
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volume of typ 1: 14.5 %
volume of typ 2: 1.2 %
volume of typ 3: 0.2 %
volume of typ 4: 0.6 %