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 2026.03.04 07:19:45
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 = 0.75 1.11 0.32 1.33
NPAR = 4
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE I 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 I 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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 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 = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.42 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.239 194.483 0.83E-04 0.12E-03 0.80E-07
0 9 10.239 190.334 0.80E-04 0.11E-03 0.78E-07
1 8 10.239 116.687 0.25E-03 0.31E-03 0.74E-07
1 8 10.239 88.696 0.25E-03 0.30E-03 0.73E-07
2 8 10.239 4.877 0.44E-04 0.81E-04 0.46E-07
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 I 08Apr2002 :
energy of atom 4 EATOM= -315.8678
kinetic energy error for atom= 0.0013 (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 0.660 0.865 0.485- 103 1.09
2 0.404 0.001 0.539- 225 0.95
3 0.259 0.303 0.471- 118 0.68 121 1.53
4 0.149 0.488 0.215- 178 1.02 232 1.42 122 1.72 114 1.73
5 0.012 0.159 0.215- 179 1.02 141 1.72 115 1.73
6 0.340 0.350 0.215- 180 1.02 106 1.72 113 1.73
7 0.352 0.017 0.361- 111 1.74 125 1.74
8 0.481 0.334 0.361- 144 1.74 112 1.74
9 0.167 0.149 0.361- 109 1.74 110 1.74 157 2.05 116 2.22
10 0.148 0.482 0.311- 128 1.74 114 1.75 108 1.76
11 0.018 0.165 0.311- 147 1.74 115 1.75 109 1.76
12 0.335 0.352 0.311- 116 1.02 107 1.72 112 1.74 113 1.75
13 0.350 0.016 0.263- 111 1.74 131 1.74 105 1.74
14 0.483 0.332 0.263- 112 1.74 150 1.74 106 1.74
15 0.168 0.150 0.263- 110 1.74 115 1.74 104 1.74
16 0.714 0.474 0.446-
17 0.453 0.421 0.497- 47 1.29 121 1.59 172 1.97
18 0.102 0.067 0.530- 136 1.34
19 0.167 0.333 0.257- 115 1.74 114 1.74 113 1.74
20 0.514 0.068 0.460- 117 1.87
21 0.166 0.334 0.361- 107 1.72 109 1.75 108 1.75
22 0.334 0.166 0.312- 112 1.73 111 1.73 110 1.73
23 0.900 0.922 0.520- 136 1.44 156 2.20
24 0.334 0.166 0.208- 106 1.74 105 1.74 104 1.74
25 0.412 0.888 0.495- 101 1.13 120 1.62
26 0.086 0.604 0.353- 33 1.09 127 1.48 170 1.82 128 2.11
27 0.659 0.992 0.309- 82 0.18 146 1.62 168 1.77 162 1.91
28 0.149 0.988 0.215- 187 1.02 104 1.72 132 1.73
29 0.012 0.659 0.215- 188 1.02 159 1.72 133 1.73
30 0.340 0.850 0.215- 189 1.02 124 1.72 131 1.73
31 0.352 0.517 0.361- 88 1.49 107 1.73 129 1.74
32 0.481 0.833 0.361- 162 1.74 130 1.74
33 0.167 0.649 0.361- 26 1.09 227 1.21 170 1.45 154 1.47 74 1.56 127 1.74 128 1.74
34 0.148 0.982 0.311- 110 1.74 132 1.75 126 1.77
35 0.018 0.665 0.311- 165 1.74 133 1.75 127 1.77 170 2.19
36 0.335 0.852 0.311- 125 1.71 130 1.74 131 1.75
37 0.350 0.516 0.263- 129 1.74 113 1.74 123 1.74
38 0.483 0.832 0.263- 130 1.74 168 1.74 124 1.74
39 0.168 0.650 0.263- 128 1.74 133 1.74 122 1.74
40 0.252 0.946 0.463-
41 0.845 0.786 0.473- 156 1.19
42 0.819 0.018 0.458- 103 1.85
43 0.167 0.833 0.257- 133 1.74 132 1.74 131 1.74
44 0.211 0.843 0.532-
45 0.166 0.833 0.361- 221 0.80 125 1.73 126 1.74 127 1.75 170 1.87
46 0.334 0.666 0.312- 130 1.73 129 1.73 128 1.73
47 0.452 0.504 0.505- 17 1.29
48 0.334 0.666 0.208- 124 1.74 123 1.74 122 1.74
49 0.885 0.927 0.624- 89 0.84 102 1.43
50 0.399 0.232 0.544- 172 1.50
51 0.872 0.437 0.433- 66 1.10
52 0.649 0.488 0.215- 196 1.02 158 1.72 150 1.73
53 0.512 0.159 0.215- 197 1.02 105 1.72 151 1.73
54 0.840 0.350 0.215- 198 1.02 142 1.72 149 1.73 134 2.07 231 2.23
55 0.853 0.017 0.361- 98 0.82 161 1.73 147 1.74
56 0.981 0.334 0.361- 148 1.74 108 1.74
57 0.667 0.148 0.361- 145 1.73 146 1.74
58 0.648 0.482 0.311- 144 1.73 164 1.74 150 1.75
59 0.518 0.165 0.311- 111 1.74 151 1.75 145 1.77
60 0.835 0.352 0.311- 134 1.50 143 1.71 148 1.74 149 1.75 231 1.91
61 0.850 0.016 0.263- 147 1.74 167 1.74 141 1.74
62 0.983 0.332 0.263- 148 1.74 114 1.74 142 1.74 232 2.19
63 0.668 0.150 0.263- 146 1.74 151 1.74 140 1.74
64 0.581 0.584 0.826-
65 0.721 0.221 0.507- 211 0.66 117 1.44
66 0.933 0.453 0.409- 51 1.10
67 0.667 0.333 0.257- 134 1.51 231 1.65 151 1.74 150 1.74 149 1.74
68 0.371 0.802 0.440- 119 2.14
69 0.665 0.332 0.362- 144 1.73 143 1.74 145 1.76
70 0.834 0.166 0.312- 148 1.73 147 1.73 146 1.73
71 0.834 0.289 0.430- 139 2.05
72 0.834 0.166 0.208- 142 1.74 141 1.74 140 1.74
73 0.861 0.537 0.576-
74 0.201 0.695 0.408- 154 1.37 33 1.56
75 0.514 0.970 0.605-
76 0.649 0.988 0.215- 205 1.02 140 1.72 168 1.73
77 0.512 0.659 0.215- 206 1.02 123 1.72 169 1.73
78 0.840 0.850 0.215- 207 1.02 160 1.72 167 1.73
79 0.850 0.516 0.361- 143 1.73 165 1.74
80 0.981 0.833 0.361- 166 1.74 126 1.74
81 0.666 0.647 0.361- 164 1.75 163 1.75
82 0.648 0.982 0.311- 27 0.18 146 1.74 168 1.75 162 1.77
83 0.518 0.665 0.311- 129 1.74 169 1.75 163 1.76
84 0.835 0.852 0.311- 161 1.72 166 1.74 167 1.75
85 0.850 0.516 0.263- 231 1.38 165 1.74 149 1.74 159 1.74
86 0.983 0.832 0.263- 166 1.74 132 1.74 160 1.74
87 0.668 0.650 0.263- 164 1.74 169 1.74 158 1.74
88 0.404 0.529 0.404- 31 1.49
89 0.890 0.984 0.629- 49 0.84 99 1.51 102 1.91
90 0.271 0.359 0.873-
91 0.667 0.833 0.257- 169 1.74 168 1.74 167 1.74
92 0.115 0.246 0.749-
93 0.666 0.834 0.361- 161 1.73 163 1.75 162 1.76
94 0.834 0.666 0.312- 166 1.73 165 1.73 164 1.73
95 0.974 0.958 0.437- 157 1.94
96 0.834 0.666 0.208- 160 1.74 159 1.74 158 1.74
97 0.645 0.394 0.014-
98 0.893 0.039 0.381- 55 0.82 161 2.15
99 0.921 0.069 0.663- 89 1.51
100 0.328 0.084 0.882-
101 0.495 0.914 0.488- 25 1.13 120 2.01 119 2.64
102 0.802 0.847 0.648- 49 1.43 89 1.91
103 0.682 0.938 0.471- 1 1.09 42 1.85
104 0.204 0.118 0.214- 181 1.49 28 1.72 24 1.74 15 1.74
105 0.381 0.084 0.214- 182 1.49 53 1.72 24 1.74 13 1.74
106 0.416 0.296 0.214- 183 1.49 6 1.72 24 1.74 14 1.74
107 0.296 0.386 0.358- 116 1.64 12 1.72 21 1.72 31 1.73
108 0.113 0.412 0.361- 56 1.74 21 1.75 10 1.76
109 0.089 0.202 0.361- 9 1.74 21 1.75 11 1.76 157 2.66
110 0.203 0.113 0.312- 22 1.73 15 1.74 34 1.74 9 1.74 116 2.42
111 0.387 0.088 0.312- 22 1.73 13 1.74 7 1.74 59 1.74
112 0.412 0.297 0.312- 22 1.73 14 1.74 12 1.74 8 1.74 116 1.86
113 0.298 0.385 0.262- 6 1.73 37 1.74 19 1.74 12 1.75 116 2.52
114 0.114 0.411 0.262- 4 1.73 62 1.74 19 1.74 10 1.75 232 1.95
115 0.089 0.202 0.262- 5 1.73 15 1.74 19 1.74 11 1.75
116 0.292 0.291 0.331- 12 1.02 107 1.64 112 1.86 9 2.22 110 2.42 113 2.52
117 0.645 0.173 0.473- 65 1.44 139 1.71 20 1.87
118 0.279 0.314 0.492- 3 0.68 177 0.91 121 1.09 153 2.61
119 0.497 0.777 0.435- 68 2.14 101 2.64
120 0.400 0.799 0.528- 25 1.62 101 2.01
121 0.350 0.315 0.498- 177 0.31 118 1.09 3 1.53 17 1.59 172 2.14
122 0.204 0.618 0.214- 190 1.49 4 1.72 48 1.74 39 1.74
123 0.381 0.584 0.214- 191 1.49 77 1.72 48 1.74 37 1.74
124 0.416 0.796 0.214- 192 1.49 30 1.72 48 1.74 38 1.74
125 0.296 0.886 0.359- 184 0.84 221 1.15 36 1.71 45 1.73 7 1.74 170 2.29 154 2.65
126 0.112 0.911 0.361- 80 1.74 45 1.74 34 1.77
127 0.088 0.701 0.361- 227 0.61 170 1.46 26 1.48 33 1.74 45 1.75 35 1.77
128 0.203 0.613 0.312- 46 1.73 39 1.74 10 1.74 33 1.74 170 2.11 26 2.11 154 2.34
129 0.387 0.588 0.312- 46 1.73 37 1.74 31 1.74 83 1.74
130 0.412 0.797 0.312- 46 1.73 38 1.74 36 1.74 32 1.74
131 0.298 0.885 0.262- 30 1.73 13 1.74 43 1.74 36 1.75
132 0.114 0.911 0.262- 28 1.73 86 1.74 43 1.74 34 1.75
133 0.089 0.702 0.262- 29 1.73 39 1.74 43 1.74 35 1.75 170 2.43
134 0.764 0.338 0.274- 149 0.74 231 1.01 60 1.50 67 1.51 54 2.07 151 2.45 143 2.62
135 0.490 0.633 0.575- 171 1.06
136 0.001 0.006 0.527- 18 1.34 23 1.44
137 0.054 0.405 0.503- 152 1.80
138 0.618 0.384 0.684- 176 1.32
139 0.698 0.282 0.443- 117 1.71 71 2.05
140 0.704 0.118 0.214- 199 1.49 76 1.72 72 1.74 63 1.74
141 0.881 0.084 0.214- 200 1.49 5 1.72 72 1.74 61 1.74
142 0.916 0.296 0.214- 201 1.49 54 1.72 72 1.74 62 1.74 232 2.04
143 0.796 0.386 0.359- 60 1.71 79 1.73 69 1.74 134 2.62 231 2.72
144 0.612 0.409 0.359- 58 1.73 69 1.73 8 1.74
145 0.588 0.199 0.361- 218 1.28 57 1.73 69 1.76 59 1.77
146 0.703 0.113 0.312- 27 1.62 70 1.73 63 1.74 82 1.74 57 1.74
147 0.887 0.088 0.312- 70 1.73 61 1.74 55 1.74 11 1.74
148 0.912 0.297 0.312- 70 1.73 62 1.74 56 1.74 60 1.74
149 0.798 0.385 0.262- 231 0.57 134 0.74 54 1.73 85 1.74 67 1.74 60 1.75
150 0.614 0.411 0.262- 52 1.73 14 1.74 67 1.74 58 1.75 231 2.62
151 0.589 0.202 0.262- 53 1.73 63 1.74 67 1.74 59 1.75 134 2.45
152 0.094 0.509 0.464- 137 1.80
153 0.269 0.450 0.542- 118 2.61
154 0.272 0.705 0.377- 74 1.37 33 1.47 170 2.16 128 2.34 125 2.65
155 0.272 0.152 0.747-
156 0.835 0.758 0.511- 41 1.19 23 2.20
157 0.099 0.076 0.419- 95 1.94 9 2.05 109 2.66
158 0.704 0.618 0.214- 208 1.49 52 1.72 96 1.74 87 1.74
159 0.881 0.584 0.214- 209 1.49 29 1.72 96 1.74 85 1.74 231 2.82
160 0.916 0.796 0.214- 210 1.49 78 1.72 96 1.74 86 1.74
161 0.796 0.886 0.359- 84 1.72 93 1.73 55 1.73 98 2.15
162 0.612 0.912 0.362- 32 1.74 93 1.76 82 1.77 27 1.91
163 0.589 0.702 0.361- 93 1.75 81 1.75 83 1.76
164 0.703 0.613 0.312- 94 1.73 87 1.74 58 1.74 81 1.75
165 0.887 0.588 0.312- 94 1.73 85 1.74 35 1.74 79 1.74 231 2.64
166 0.912 0.797 0.312- 193 1.14 94 1.73 86 1.74 80 1.74 84 1.74
167 0.798 0.885 0.262- 78 1.73 61 1.74 91 1.74 84 1.75
168 0.614 0.911 0.262- 76 1.73 38 1.74 91 1.74 82 1.75 27 1.77
169 0.589 0.702 0.262- 77 1.73 87 1.74 91 1.74 83 1.75
170 0.176 0.730 0.332- 227 1.11 33 1.45 127 1.46 221 1.48 26 1.82 45 1.87 128 2.11 154 2.16
35 2.19 125 2.29 133 2.43
171 0.529 0.702 0.557- 135 1.06
172 0.461 0.345 0.549- 50 1.50 17 1.97 121 2.14
173 0.191 0.892 0.856-
174 0.986 0.694 0.728-
175 0.006 0.756 0.408-
176 0.686 0.361 0.698- 138 1.32
177 0.328 0.298 0.500- 121 0.31 118 0.91
178 0.151 0.452 0.187- 4 1.02 232 1.23
179 0.047 0.197 0.187- 5 1.02
180 0.302 0.348 0.187- 6 1.02
181 0.168 0.153 0.175- 104 1.49
182 0.347 0.013 0.175- 105 1.49
183 0.486 0.332 0.175- 106 1.49
184 0.307 0.890 0.386- 125 0.84
185 0.154 0.170 0.512-
186 0.010 0.932 0.181-
187 0.151 0.952 0.187- 28 1.02
188 0.047 0.697 0.187- 29 1.02
189 0.302 0.848 0.187- 30 1.02
190 0.168 0.653 0.175- 122 1.49
191 0.347 0.513 0.175- 123 1.49
192 0.486 0.832 0.175- 124 1.49
193 0.996 0.854 0.315- 166 1.14
194 0.177 0.266 0.643-
195 0.841 0.187 0.419-
196 0.651 0.452 0.187- 52 1.02
197 0.547 0.197 0.187- 53 1.02
198 0.802 0.348 0.187- 54 1.02
199 0.668 0.153 0.175- 140 1.49
200 0.847 0.013 0.175- 141 1.49
201 0.986 0.332 0.175- 232 1.34 142 1.49
202 0.969 0.322 0.726-
203 0.251 0.255 0.558-
204 0.531 0.147 0.889-
205 0.651 0.952 0.187- 76 1.02
206 0.547 0.697 0.187- 77 1.02
207 0.802 0.848 0.187- 78 1.02
208 0.668 0.653 0.175- 158 1.49
209 0.847 0.513 0.175- 159 1.49
210 0.986 0.832 0.175- 160 1.49
211 0.705 0.190 0.525- 65 0.66
212 0.772 0.351 0.870-
213 0.747 0.206 0.729-
214 0.637 0.535 0.417-
215 0.971 0.683 0.643-
216 0.086 0.602 0.638-
217 0.769 0.100 0.566-
218 0.516 0.166 0.390- 145 1.28
219 0.847 0.114 0.509-
220 0.516 0.818 0.701-
221 0.213 0.822 0.360- 45 0.80 125 1.15 170 1.48
222 0.557 0.319 0.924-
223 0.466 0.395 0.416-
224 0.149 0.416 0.596-
225 0.389 0.968 0.567- 2 0.95
226 0.775 0.999 0.041-
227 0.129 0.702 0.363- 127 0.61 170 1.11 33 1.21
228 0.037 0.338 0.687-
229 0.758 0.447 0.087-
230 0.829 0.177 0.506-
231 0.787 0.413 0.270- 149 0.57 134 1.01 85 1.38 67 1.65 60 1.91 54 2.23 150 2.62 165 2.64
143 2.72 159 2.82
232 0.064 0.395 0.201- 178 1.23 201 1.34 4 1.42 114 1.95 142 2.04 62 2.19
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a hexagonal cell.
ALAT = 15.2200600000
C/A-ratio = 1.9710828998
Lattice vectors:
A1 = ( 15.2200600000, 0.0000000000, 0.0000000000)
A2 = ( -7.6100300000, 13.1809586000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 30.0000000000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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 : 6018.4494
direct lattice vectors reciprocal lattice vectors
15.220060000 0.000000000 0.000000000 0.065702763 0.037933508 0.000000000
-7.610030000 13.180958600 0.000000000 0.000000000 0.075867016 0.000000000
0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333
length of vectors
15.220060000 15.220059994 30.000000000 0.075867016 0.075867016 0.033333333
position of ions in fractional coordinates (direct lattice)
0.660135060 0.864776830 0.485444750
0.403525680 0.001104470 0.539344700
0.259143580 0.303161130 0.470996570
0.148979370 0.487944990 0.215155430
0.011603230 0.159233220 0.215162390
0.340263010 0.350477060 0.215184820
0.352410620 0.017044150 0.360589560
0.480648400 0.333739540 0.361368900
0.167473870 0.148827760 0.360842420
0.148160580 0.481516370 0.311085400
0.018158210 0.164933240 0.311088020
0.334736840 0.351508370 0.311116010
0.349585430 0.016127040 0.263419840
0.483478220 0.331680660 0.263417060
0.167941680 0.150033310 0.263391030
0.714375970 0.473679330 0.445726440
0.452958950 0.420864390 0.497039400
0.102067450 0.067204810 0.529903790
0.166994180 0.332606780 0.257380820
0.514072390 0.068184250 0.459594050
0.166376620 0.333893110 0.361066700
0.333697700 0.165993090 0.311830010
0.899929050 0.922004120 0.519908780
0.333649470 0.165888730 0.207869510
0.411607040 0.888385780 0.494738570
0.086439090 0.603974350 0.353114700
0.659137060 0.991804510 0.308842640
0.148979370 0.987944990 0.215155430
0.011603230 0.659233220 0.215162390
0.340263010 0.850477060 0.215184820
0.352490640 0.517074230 0.360709580
0.481205040 0.833440010 0.361181840
0.167123030 0.648620650 0.360708410
0.148160580 0.981516370 0.311085400
0.018158210 0.664933240 0.311088020
0.334736840 0.851508370 0.311116010
0.349585430 0.516127030 0.263419840
0.483478220 0.831680660 0.263417060
0.167941680 0.650033310 0.263391030
0.252492510 0.946004940 0.462919330
0.845187390 0.786484510 0.473332590
0.818919010 0.017817220 0.458431320
0.166994180 0.832606780 0.257380820
0.210500710 0.843163130 0.532103940
0.166163730 0.833451530 0.361254820
0.333697700 0.665993090 0.311830010
0.452431250 0.503941560 0.505303740
0.333649470 0.665888730 0.207869510
0.884587920 0.927315100 0.623756550
0.399154590 0.231679740 0.543546790
0.871788420 0.436763990 0.432803300
0.648979370 0.487944990 0.215155430
0.511603230 0.159233220 0.215162390
0.840263010 0.350477060 0.215184820
0.852660010 0.016569040 0.360582070
0.981459420 0.333631480 0.360962060
0.667063020 0.148065220 0.360928110
0.648160580 0.481516370 0.311085400
0.518158210 0.164933240 0.311088020
0.834736840 0.351508370 0.311116010
0.849585430 0.016127040 0.263419840
0.983478220 0.331680660 0.263417060
0.667941680 0.150033310 0.263391030
0.580732190 0.584164570 0.825756300
0.720598020 0.220682650 0.507249490
0.933029730 0.452515690 0.409140420
0.666994180 0.332606780 0.257380820
0.370712420 0.801590180 0.440468900
0.665032310 0.331913920 0.361552570
0.833697700 0.165993090 0.311830010
0.833692420 0.289308210 0.430349930
0.833649470 0.165888730 0.207869510
0.861038040 0.536568520 0.576237970
0.201210280 0.695355750 0.408020840
0.513874060 0.970087380 0.605060180
0.648979370 0.987944990 0.215155430
0.511603230 0.659233220 0.215162390
0.840263010 0.850477060 0.215184820
0.850328390 0.516267130 0.360560390
0.980504640 0.832713780 0.361270440
0.665737260 0.646569410 0.361100010
0.648160580 0.981516370 0.311085400
0.518158210 0.664933240 0.311088020
0.834736840 0.851508370 0.311116010
0.849585430 0.516127030 0.263419840
0.983478220 0.831680660 0.263417060
0.667941680 0.650033310 0.263391030
0.404355400 0.529166630 0.404423460
0.890324380 0.984095870 0.629379590
0.270577620 0.358974220 0.873404550
0.666994180 0.832606780 0.257380820
0.115282850 0.246166250 0.749433370
0.666280550 0.833650410 0.361354510
0.833697700 0.665993090 0.311830010
0.973939030 0.957645460 0.437202090
0.833649470 0.665888730 0.207869510
0.645219780 0.394250780 0.013588480
0.892632570 0.038544470 0.381448940
0.920828860 0.069031420 0.662709460
0.328154540 0.083784550 0.882150390
0.494562360 0.914348640 0.488391600
0.802142240 0.847433240 0.647860080
0.682151780 0.938385030 0.470660580
0.203973650 0.118149370 0.213566240
0.381384850 0.083956450 0.213576960
0.415559620 0.295551720 0.213595590
0.296197250 0.386414070 0.358462770
0.112637920 0.412286980 0.361359650
0.088975340 0.201782040 0.360686900
0.202851710 0.112974910 0.311820230
0.386702540 0.088160880 0.311831820
0.411515940 0.296829850 0.311842580
0.298097710 0.385384200 0.261789490
0.114212420 0.410929360 0.261779380
0.088686030 0.201510240 0.261767070
0.292360400 0.290678120 0.331483890
0.645175680 0.172575050 0.472980430
0.278739580 0.313599120 0.491866370
0.496733120 0.776890020 0.435183360
0.399557970 0.798950540 0.528027600
0.349739350 0.315101220 0.498087090
0.203973650 0.618149370 0.213566240
0.381384850 0.583956450 0.213576960
0.415559620 0.795551720 0.213595590
0.296469150 0.885562470 0.358593950
0.112033860 0.910964710 0.361100040
0.088438170 0.700967620 0.361165560
0.202851710 0.612974910 0.311820230
0.386702540 0.588160880 0.311831820
0.411515940 0.796829850 0.311842580
0.298097710 0.885384200 0.261789490
0.114212420 0.910929360 0.261779380
0.088686030 0.701510240 0.261767070
0.763544760 0.338436240 0.273776060
0.490337110 0.632802510 0.574526640
0.001137280 0.005772890 0.526766230
0.053683480 0.404995890 0.503194620
0.618353300 0.384414250 0.683833680
0.697765420 0.282068060 0.442644140
0.703973650 0.118149370 0.213566240
0.881384850 0.083956450 0.213576960
0.915559620 0.295551720 0.213595590
0.796233190 0.385588590 0.358501830
0.611894390 0.409173300 0.359010970
0.587635120 0.198895840 0.361405070
0.702851710 0.112974910 0.311820230
0.886702540 0.088160880 0.311831820
0.911515940 0.296829850 0.311842580
0.798097710 0.385384200 0.261789490
0.614212420 0.410929360 0.261779380
0.588686030 0.201510240 0.261767070
0.094326130 0.508884350 0.464485530
0.269247940 0.449639000 0.541646640
0.272235620 0.704696030 0.377442220
0.271523770 0.151700010 0.747247520
0.835212570 0.757576630 0.510699790
0.099315820 0.076329840 0.419274990
0.703973650 0.618149370 0.213566240
0.881384850 0.583956450 0.213576960
0.915559620 0.795551720 0.213595590
0.796405560 0.885617950 0.358632720
0.612464500 0.912397860 0.361792230
0.588525520 0.701716450 0.360904870
0.702851710 0.612974910 0.311820230
0.886702540 0.588160880 0.311831820
0.911515940 0.796829850 0.311842580
0.798097710 0.885384200 0.261789490
0.614212420 0.910929360 0.261779380
0.588686030 0.701510240 0.261767070
0.176457510 0.730073280 0.332472960
0.529478450 0.702206430 0.557107430
0.460648090 0.345035680 0.548668510
0.190651770 0.891586980 0.856301790
0.986123930 0.694147250 0.727741660
0.006010950 0.755989480 0.407642600
0.686048690 0.360658710 0.697871890
0.327751600 0.298420820 0.499622630
0.150823180 0.452464650 0.186614260
0.047010900 0.196581320 0.186614240
0.302445760 0.347976170 0.186710010
0.167672790 0.152576790 0.174887770
0.346978220 0.013180440 0.174925190
0.486313120 0.331882300 0.174932960
0.307246630 0.889801080 0.386173530
0.153978010 0.170270260 0.511976510
0.010083120 0.932095390 0.180544910
0.150823180 0.952464650 0.186614260
0.047010900 0.696581320 0.186614240
0.302445760 0.847976170 0.186710010
0.167672790 0.652576790 0.174887770
0.346978210 0.513180440 0.174925190
0.486313120 0.831882300 0.174932960
0.995869890 0.853876030 0.315359520
0.177132630 0.265641780 0.643386110
0.840837400 0.186801710 0.418766350
0.650823180 0.452464650 0.186614260
0.547010900 0.196581320 0.186614240
0.802445760 0.347976170 0.186710010
0.667672790 0.152576790 0.174887770
0.846978220 0.013180440 0.174925190
0.986313120 0.331882300 0.174932960
0.969418730 0.321972090 0.725523590
0.250704790 0.254596940 0.557989430
0.531083850 0.147333010 0.889454020
0.650823180 0.952464650 0.186614260
0.547010900 0.696581320 0.186614240
0.802445760 0.847976170 0.186710010
0.667672790 0.652576790 0.174887770
0.846978210 0.513180440 0.174925190
0.986313120 0.831882300 0.174932960
0.704659170 0.189914170 0.524727900
0.772216200 0.351248610 0.870237540
0.746988980 0.206242460 0.728988200
0.636945700 0.535352900 0.416747620
0.971369490 0.682645390 0.643164880
0.086025710 0.601716370 0.637606770
0.769353560 0.100430250 0.565695400
0.515685930 0.165993920 0.390109170
0.846728710 0.113697940 0.508936410
0.515643870 0.817946340 0.701109410
0.212570290 0.822464070 0.359831980
0.556813870 0.318851520 0.923935030
0.466385900 0.394814330 0.416115590
0.149168400 0.415825930 0.595819530
0.389469610 0.967568230 0.567271210
0.774662320 0.999239230 0.040637930
0.129141490 0.702205250 0.363030450
0.036848060 0.338341660 0.686662820
0.758081180 0.446608590 0.087355060
0.829342070 0.177306800 0.506496010
0.786905960 0.412796460 0.269521550
0.064369810 0.394982000 0.200674720
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065702763 0.037933508 0.000000000 1.000000000 -0.000000000 0.000000000
0.000000000 0.075867016 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 1.000000000
Length of vectors
0.075867016 0.075867016 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 552
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = 960000
max r-space proj IRMAX = 3042 max aug-charges IRDMAX= 9425
dimension x,y,z NGX = 80 NGY = 80 NGZ = 150
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 300
support grid NGXF= 160 NGYF= 160 NGZF= 300
ions per type = 100 74 56 2
NGX,Y,Z is equivalent to a cutoff of 8.74, 8.74, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.48, 17.48, 16.62 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. 24.82 24.82 48.92*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.529E-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 = 14.00 28.09 1.00126.90
Ionic Valenz
ZVAL = 5.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.32 1.33
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 866.0000 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 = 0.45E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.94 175.06
Fermi-wavevector in a.u.,A,eV,Ry = 0.857866 1.621131 10.012982 0.735933
Thomas-Fermi vector in A = 1.974984
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 119
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 : 6018.45
direct lattice vectors reciprocal lattice vectors
15.220060000 0.000000000 0.000000000 0.065702763 0.037933508 0.000000000
-7.610030000 13.180958600 0.000000000 0.000000000 0.075867016 0.000000000
0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333
length of vectors
15.220060000 15.220059994 30.000000000 0.075867016 0.075867016 0.033333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.66013506 0.86477683 0.48544475
0.40352568 0.00110447 0.53934470
0.25914358 0.30316113 0.47099657
0.14897937 0.48794499 0.21515543
0.01160323 0.15923322 0.21516239
0.34026301 0.35047706 0.21518482
0.35241062 0.01704415 0.36058956
0.48064840 0.33373954 0.36136890
0.16747387 0.14882776 0.36084242
0.14816058 0.48151637 0.31108540
0.01815821 0.16493324 0.31108802
0.33473684 0.35150837 0.31111601
0.34958543 0.01612704 0.26341984
0.48347822 0.33168066 0.26341706
0.16794168 0.15003331 0.26339103
0.71437597 0.47367933 0.44572644
0.45295895 0.42086439 0.49703940
0.10206745 0.06720481 0.52990379
0.16699418 0.33260678 0.25738082
0.51407239 0.06818425 0.45959405
0.16637662 0.33389311 0.36106670
0.33369770 0.16599309 0.31183001
0.89992905 0.92200412 0.51990878
0.33364947 0.16588873 0.20786951
0.41160704 0.88838578 0.49473857
0.08643909 0.60397435 0.35311470
0.65913706 0.99180451 0.30884264
0.14897937 0.98794499 0.21515543
0.01160323 0.65923322 0.21516239
0.34026301 0.85047706 0.21518482
0.35249064 0.51707423 0.36070958
0.48120504 0.83344001 0.36118184
0.16712303 0.64862065 0.36070841
0.14816058 0.98151637 0.31108540
0.01815821 0.66493324 0.31108802
0.33473684 0.85150837 0.31111601
0.34958543 0.51612703 0.26341984
0.48347822 0.83168066 0.26341706
0.16794168 0.65003331 0.26339103
0.25249251 0.94600494 0.46291933
0.84518739 0.78648451 0.47333259
0.81891901 0.01781722 0.45843132
0.16699418 0.83260678 0.25738082
0.21050071 0.84316313 0.53210394
0.16616373 0.83345153 0.36125482
0.33369770 0.66599309 0.31183001
0.45243125 0.50394156 0.50530374
0.33364947 0.66588873 0.20786951
0.88458792 0.92731510 0.62375655
0.39915459 0.23167974 0.54354679
0.87178842 0.43676399 0.43280330
0.64897937 0.48794499 0.21515543
0.51160323 0.15923322 0.21516239
0.84026301 0.35047706 0.21518482
0.85266001 0.01656904 0.36058207
0.98145942 0.33363148 0.36096206
0.66706302 0.14806522 0.36092811
0.64816058 0.48151637 0.31108540
0.51815821 0.16493324 0.31108802
0.83473684 0.35150837 0.31111601
0.84958543 0.01612704 0.26341984
0.98347822 0.33168066 0.26341706
0.66794168 0.15003331 0.26339103
0.58073219 0.58416457 0.82575630
0.72059802 0.22068265 0.50724949
0.93302973 0.45251569 0.40914042
0.66699418 0.33260678 0.25738082
0.37071242 0.80159018 0.44046890
0.66503231 0.33191392 0.36155257
0.83369770 0.16599309 0.31183001
0.83369242 0.28930821 0.43034993
0.83364947 0.16588873 0.20786951
0.86103804 0.53656852 0.57623797
0.20121028 0.69535575 0.40802084
0.51387406 0.97008738 0.60506018
0.64897937 0.98794499 0.21515543
0.51160323 0.65923322 0.21516239
0.84026301 0.85047706 0.21518482
0.85032839 0.51626713 0.36056039
0.98050464 0.83271378 0.36127044
0.66573726 0.64656941 0.36110001
0.64816058 0.98151637 0.31108540
0.51815821 0.66493324 0.31108802
0.83473684 0.85150837 0.31111601
0.84958543 0.51612703 0.26341984
0.98347822 0.83168066 0.26341706
0.66794168 0.65003331 0.26339103
0.40435540 0.52916663 0.40442346
0.89032438 0.98409587 0.62937959
0.27057762 0.35897422 0.87340455
0.66699418 0.83260678 0.25738082
0.11528285 0.24616625 0.74943337
0.66628055 0.83365041 0.36135451
0.83369770 0.66599309 0.31183001
0.97393903 0.95764546 0.43720209
0.83364947 0.66588873 0.20786951
0.64521978 0.39425078 0.01358848
0.89263257 0.03854447 0.38144894
0.92082886 0.06903142 0.66270946
0.32815454 0.08378455 0.88215039
0.49456236 0.91434864 0.48839160
0.80214224 0.84743324 0.64786008
0.68215178 0.93838503 0.47066058
0.20397365 0.11814937 0.21356624
0.38138485 0.08395645 0.21357696
0.41555962 0.29555172 0.21359559
0.29619725 0.38641407 0.35846277
0.11263792 0.41228698 0.36135965
0.08897534 0.20178204 0.36068690
0.20285171 0.11297491 0.31182023
0.38670254 0.08816088 0.31183182
0.41151594 0.29682985 0.31184258
0.29809771 0.38538420 0.26178949
0.11421242 0.41092936 0.26177938
0.08868603 0.20151024 0.26176707
0.29236040 0.29067812 0.33148389
0.64517568 0.17257505 0.47298043
0.27873958 0.31359912 0.49186637
0.49673312 0.77689002 0.43518336
0.39955797 0.79895054 0.52802760
0.34973935 0.31510122 0.49808709
0.20397365 0.61814937 0.21356624
0.38138485 0.58395645 0.21357696
0.41555962 0.79555172 0.21359559
0.29646915 0.88556247 0.35859395
0.11203386 0.91096471 0.36110004
0.08843817 0.70096762 0.36116556
0.20285171 0.61297491 0.31182023
0.38670254 0.58816088 0.31183182
0.41151594 0.79682985 0.31184258
0.29809771 0.88538420 0.26178949
0.11421242 0.91092936 0.26177938
0.08868603 0.70151024 0.26176707
0.76354476 0.33843624 0.27377606
0.49033711 0.63280251 0.57452664
0.00113728 0.00577289 0.52676623
0.05368348 0.40499589 0.50319462
0.61835330 0.38441425 0.68383368
0.69776542 0.28206806 0.44264414
0.70397365 0.11814937 0.21356624
0.88138485 0.08395645 0.21357696
0.91555962 0.29555172 0.21359559
0.79623319 0.38558859 0.35850183
0.61189439 0.40917330 0.35901097
0.58763512 0.19889584 0.36140507
0.70285171 0.11297491 0.31182023
0.88670254 0.08816088 0.31183182
0.91151594 0.29682985 0.31184258
0.79809771 0.38538420 0.26178949
0.61421242 0.41092936 0.26177938
0.58868603 0.20151024 0.26176707
0.09432613 0.50888435 0.46448553
0.26924794 0.44963900 0.54164664
0.27223562 0.70469603 0.37744222
0.27152377 0.15170001 0.74724752
0.83521257 0.75757663 0.51069979
0.09931582 0.07632984 0.41927499
0.70397365 0.61814937 0.21356624
0.88138485 0.58395645 0.21357696
0.91555962 0.79555172 0.21359559
0.79640556 0.88561795 0.35863272
0.61246450 0.91239786 0.36179223
0.58852552 0.70171645 0.36090487
0.70285171 0.61297491 0.31182023
0.88670254 0.58816088 0.31183182
0.91151594 0.79682985 0.31184258
0.79809771 0.88538420 0.26178949
0.61421242 0.91092936 0.26177938
0.58868603 0.70151024 0.26176707
0.17645751 0.73007328 0.33247296
0.52947845 0.70220643 0.55710743
0.46064809 0.34503568 0.54866851
0.19065177 0.89158698 0.85630179
0.98612393 0.69414725 0.72774166
0.00601095 0.75598948 0.40764260
0.68604869 0.36065871 0.69787189
0.32775160 0.29842082 0.49962263
0.15082318 0.45246465 0.18661426
0.04701090 0.19658132 0.18661424
0.30244576 0.34797617 0.18671001
0.16767279 0.15257679 0.17488777
0.34697822 0.01318044 0.17492519
0.48631312 0.33188230 0.17493296
0.30724663 0.88980108 0.38617353
0.15397801 0.17027026 0.51197651
0.01008312 0.93209539 0.18054491
0.15082318 0.95246465 0.18661426
0.04701090 0.69658132 0.18661424
0.30244576 0.84797617 0.18671001
0.16767279 0.65257679 0.17488777
0.34697821 0.51318044 0.17492519
0.48631312 0.83188230 0.17493296
0.99586989 0.85387603 0.31535952
0.17713263 0.26564178 0.64338611
0.84083740 0.18680171 0.41876635
0.65082318 0.45246465 0.18661426
0.54701090 0.19658132 0.18661424
0.80244576 0.34797617 0.18671001
0.66767279 0.15257679 0.17488777
0.84697822 0.01318044 0.17492519
0.98631312 0.33188230 0.17493296
0.96941873 0.32197209 0.72552359
0.25070479 0.25459694 0.55798943
0.53108385 0.14733301 0.88945402
0.65082318 0.95246465 0.18661426
0.54701090 0.69658132 0.18661424
0.80244576 0.84797617 0.18671001
0.66767279 0.65257679 0.17488777
0.84697821 0.51318044 0.17492519
0.98631312 0.83188230 0.17493296
0.70465917 0.18991417 0.52472790
0.77221620 0.35124861 0.87023754
0.74698898 0.20624246 0.72898820
0.63694570 0.53535290 0.41674762
0.97136949 0.68264539 0.64316488
0.08602571 0.60171637 0.63760677
0.76935356 0.10043025 0.56569540
0.51568593 0.16599392 0.39010917
0.84672871 0.11369794 0.50893641
0.51564387 0.81794634 0.70110941
0.21257029 0.82246407 0.35983198
0.55681387 0.31885152 0.92393503
0.46638590 0.39481433 0.41611559
0.14916840 0.41582593 0.59581953
0.38946961 0.96756823 0.56727121
0.77466232 0.99923923 0.04063793
0.12914149 0.70220525 0.36303045
0.03684806 0.33834166 0.68666282
0.75808118 0.44660859 0.08735506
0.82934207 0.17730680 0.50649601
0.78690596 0.41279646 0.26952155
0.06436981 0.39498200 0.20067472
position of ions in cartesian coordinates (Angst):
3.46631760 11.39858759 14.56334250
6.13328001 0.01455797 16.18034100
1.63711554 3.99595430 14.12989710
-1.44580106 6.43158271 6.45466290
-1.03516772 2.09884648 6.45487170
2.51168249 4.61962362 6.45554460
5.23400429 0.22465824 10.81768680
4.77572958 4.39900706 10.84106700
1.41637863 1.96169254 10.82527260
-1.40934110 6.34684734 9.33256200
-0.97877786 2.17397821 9.33264060
2.41972555 4.63321727 9.33348030
5.19798396 0.21256985 7.90259520
4.83446774 4.37186905 7.90251180
1.41432446 1.97758285 7.90173090
7.26813121 6.24354764 13.37179320
3.69127176 5.54739610 14.91118200
1.04204209 0.88582382 15.89711370
0.01051387 4.38407620 7.72142460
7.30532843 0.89873378 13.78782150
-0.00867444 4.40103126 10.83200100
3.81568662 2.18794805 9.35490030
6.68049512 12.15289813 15.59726340
3.81574674 2.18657248 6.23608530
-0.49595859 11.70977619 14.84215710
-3.28065479 7.96096090 10.59344100
2.48444353 13.07293419 9.26527920
-5.25081606 13.02206201 6.45466290
-4.84018272 8.68932578 6.45487170
-1.29333251 11.21010292 6.45554460
1.42997829 6.81553402 10.82128740
0.98146610 10.98553827 10.83545520
-2.39240006 8.54944193 10.82125230
-5.21435610 12.93732664 9.33256200
-4.78379286 8.76445751 9.33264060
-1.38528945 11.22369657 9.33348030
1.39296904 6.80304901 7.90259520
1.02945274 10.96234835 7.90251180
-2.39069054 8.56806215 7.90173090
-3.35617482 12.46925195 13.88757990
6.87863207 10.36661977 14.19997770
12.32840689 0.23484804 13.75293960
-3.79450113 10.97455550 7.72142460
-3.21266328 11.11369831 15.96311820
-3.81356921 10.98569011 10.83764460
0.01067162 8.77842735 9.35490030
3.05102038 6.64243284 15.15911220
0.01073174 8.77705178 6.23608530
6.40658549 12.22290194 18.71269650
4.31206704 3.05376106 16.30640370
9.94488499 5.75696807 12.98409900
6.16422894 6.43158271 6.45466290
6.57486228 2.09884648 6.45487170
10.12171249 4.61962362 6.45554460
12.85144562 0.21839583 10.81746210
12.39892569 4.39758273 10.82886180
9.02595842 1.95164153 10.82784330
6.20068890 6.34684734 9.33256200
6.63125214 2.17397821 9.33264060
10.02975555 4.63321727 9.33348030
12.80801396 0.21256985 7.90259520
12.44449774 4.37186905 7.90251180
9.02435446 1.97758285 7.90173090
4.39326887 7.69984901 24.77268900
9.28814351 2.90880887 15.21748470
10.75711050 5.96459058 12.27421260
7.62054387 4.38407620 7.72142460
-0.45786004 10.56572698 13.21406700
7.59595677 4.37494364 10.84657710
11.42571662 2.18794805 9.35490030
10.48720450 3.81335954 12.91049790
11.42577674 2.18657248 6.23608530
9.02174810 7.07248745 17.28713910
-2.22924558 9.16545535 12.24062520
0.43879996 12.78668159 18.15180540
2.35921394 13.02206201 6.45466290
2.76984728 8.68932578 6.45487170
6.31669749 11.21010292 6.45554460
9.01324077 6.80489567 10.81681170
8.58636260 10.97596586 10.83811320
5.21214843 8.52240463 10.83300030
2.39567390 12.93732664 9.33256200
2.82623714 8.76445751 9.33264060
6.22474055 11.22369657 9.33348030
9.00299904 6.80304901 7.90259520
8.63948274 10.96234835 7.90251180
5.21933946 8.56806215 7.90173090
2.12733952 6.97492344 12.13270380
6.06179139 12.97132692 18.88138770
1.38640303 4.73162433 26.20213650
3.81552887 10.97455550 7.72142460
-0.11872065 3.24470715 22.48300110
3.79672532 10.98831154 10.84063530
7.62070162 8.77842735 9.35490030
7.53569979 12.62268516 13.11606270
7.62076174 8.77705178 6.23608530
6.82002350 5.19660321 0.40765440
13.29259670 0.50805306 11.44346820
13.48973932 0.90990029 19.88128380
4.35692885 1.10436068 26.46451170
0.56904821 12.05199157 14.65174800
5.75966064 11.16998245 19.43580240
3.24125279 12.36881423 14.11981740
2.20537094 1.55732195 6.40698720
5.16578920 1.10662649 6.40730880
4.07568489 3.89565499 6.40786770
1.56751725 5.09330786 10.75388310
-1.42316039 5.43433761 10.84078950
-0.18135736 2.65968072 10.82060700
2.22767274 1.48911761 9.35460690
5.21472892 1.16204491 9.35495460
4.00441323 3.91250196 9.35527740
1.60427971 5.07973319 7.85368470
-1.38886487 5.41644288 7.85338140
-0.18369227 2.65609813 7.85301210
2.23767362 3.83141627 9.94451670
8.50631125 2.27470459 14.18941290
1.85593442 4.13353702 14.75599110
1.64815153 10.24015519 13.05550080
0.00125870 10.53093399 15.84082800
2.92512415 4.15333614 14.94261270
-1.59964406 8.14780125 6.40698720
1.36077420 7.69710579 6.40730880
0.27066989 10.48613429 6.40786770
-2.22687871 11.67256225 10.75781850
-5.22730670 12.00738813 10.83300120
-3.98835036 9.23942518 10.83496680
-1.57734226 8.07959691 9.35460690
1.40971392 7.75252421 9.35495460
0.19939823 10.50298126 9.35527740
-2.20073529 11.67021249 7.85368470
-5.19387987 12.00692218 7.85338140
-3.98870727 9.24657743 7.85301210
9.04568712 4.46091407 8.21328180
2.64731415 8.34094369 17.23579920
-0.02662240 0.07609222 15.80298690
-2.26496509 5.33823406 15.09583860
6.48597035 5.06694831 20.51501040
8.47348516 3.71792742 13.27932420
9.81540094 1.55732195 6.40698720
12.77581920 1.10662649 6.40730880
11.68571489 3.89565499 6.40786770
9.18437619 5.08242724 10.75505490
6.19924824 5.39329633 10.77032910
7.43023848 2.62163783 10.84215210
9.83770274 1.48911761 9.35460690
12.82475892 1.16204491 9.35495460
11.61444323 3.91250196 9.35527740
9.21430971 5.07973319 7.85368470
6.22116513 5.41644288 7.85338140
7.42633773 2.65609813 7.85301210
-2.43697581 6.70758355 13.93456590
0.67620352 5.92667304 16.24939920
-1.21931546 9.28856920 11.32326660
2.97816644 1.99955155 22.41742560
6.94680455 9.98558620 15.32099370
0.93072037 1.00610046 12.57824970
6.01038594 8.14780125 6.40698720
8.97080420 7.69710579 6.40730880
7.88069989 10.48613429 6.40786770
5.38176124 11.67329353 10.75898160
2.37837135 12.02627842 10.85376690
3.61731049 9.24929548 10.82714610
6.03268774 8.07959691 9.35460690
9.01974392 7.75252421 9.35495460
7.80942823 10.50298126 9.35527740
5.40929471 11.67021249 7.85368470
2.41615013 12.00692218 7.85338140
3.62132273 9.24657743 7.85301210
-2.87018567 9.62306568 9.97418880
2.71488178 9.25575388 16.71322290
4.38535969 4.54790101 16.46005530
-3.88327229 11.75197107 25.68905370
9.72638399 9.14952616 21.83224980
-5.66161560 9.96466604 12.22927800
7.69707862 4.75382753 20.93615670
2.71740762 3.93347247 14.98867890
-1.14773171 5.96391782 5.59842780
-0.78048102 2.59113024 5.59842720
1.95513352 4.58665949 5.60130030
1.39087597 2.01110835 5.24663310
5.18072578 0.17373083 5.24775570
4.87608061 4.37452686 5.24798880
-2.09510077 11.72843120 11.58520590
1.04779276 2.24432525 15.35929530
-6.93980819 12.28591075 5.41634730
-4.95274671 12.55439712 5.59842780
-4.58549602 9.18160954 5.59842720
-1.84988148 11.17713879 5.60130030
-2.41413903 8.60158765 5.24663310
1.37571063 6.76421013 5.24775570
1.07106561 10.96500616 5.24798880
8.65917727 11.25490460 9.46078560
0.67442734 3.50141330 19.30158330
11.37602906 2.46222561 12.56299050
6.46229829 5.96391782 5.59842780
6.82954898 2.59113024 5.59842720
9.56516352 4.58665949 5.60130030
9.00090597 2.01110835 5.24663310
12.79075578 0.17373083 5.24775570
12.48611061 4.37452686 5.24798880
12.30439397 4.24390079 21.76570770
1.87825159 3.35583173 16.73968290
6.96191944 1.94199031 26.68362060
2.65728329 12.55439712 5.59842780
3.02453398 9.18160954 5.59842720
5.76014852 11.17713879 5.60130030
5.19589097 8.60158765 5.24663310
8.98574063 6.76421013 5.24775570
8.68109561 10.96500616 5.24798880
9.27970232 2.50325081 15.74183700
9.08016444 4.62979339 26.10712620
9.79970579 2.71847333 21.86964600
5.62030014 7.05646441 12.50242860
9.58935002 8.99792062 19.29494640
-3.26976316 7.93119856 19.12820310
10.94533013 1.32376697 16.97086200
6.58555208 2.18795899 11.70327510
12.02201704 1.49864784 15.26809230
1.62353445 10.78131684 21.03328230
-3.02364368 10.84086486 10.79495940
6.04827088 4.20276868 27.71805090
4.09387249 5.20403134 12.48346770
-0.89409580 5.48098437 17.87458590
-1.43547242 12.75347678 17.01813630
4.18616647 13.17093092 1.21913790
-3.37826179 9.25573833 10.89091350
-2.01396050 4.45966741 20.59988460
8.13933628 5.88672934 2.62065180
11.27332600 2.33707359 15.19488030
8.83536248 5.44105305 8.08564650
-2.02611250 5.20624139 6.02024160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 109159
maximum and minimum number of plane-waves per node : 109159 109159
maximum number of plane-waves: 109159
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 48
IXMIN= -24 IYMIN= -24 IZMIN= -48
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 196 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 565043. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 42270. kBytes
fftplans : 68655. kBytes
grid : 177459. kBytes
one-center: 1881. kBytes
wavefun : 244778. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 97
(NGX =160 NGY =160 NGZ =300)
gives a total of 232897 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 866.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2922
Maximum index for augmentation-charges 2220 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.097
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.9197901E+04 (-0.3092586E+05)
number of electron 866.0000000 magnetization
augmentation part 866.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 236227.31888031
-Hartree energ DENC = -262843.01599823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1422.88347424
PAW double counting = 27677.79599520 -26442.92363683
entropy T*S EENTRO = 0.02755290
eigenvalues EBANDS = -2673.87331321
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9197.90073515 eV
energy without entropy = 9197.87318225 energy(sigma->0) = 9197.89155085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 16 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------