vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.11.28 23:30:30
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.77
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
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 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 = 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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 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 0.062 0.001 0.279- 8 2.37 9 2.37 57 2.37 200 2.37
2 0.187 0.003 0.718- 58 2.34 10 2.35 7 2.39 71 2.40
3 0.062 0.001 0.440- 6 2.37 11 2.37 59 2.37 198 2.37
4 0.187 0.001 0.561- 12 2.37 60 2.37 69 2.37 5 2.37
5 0.061 0.001 0.601- 196 2.35 61 2.36 13 2.37 4 2.37
6 0.187 0.001 0.400- 3 2.37 14 2.37 62 2.37 67 2.37
7 0.069 0.990 0.763- 15 2.33 2 2.39 194 2.40 63 2.40
8 0.187 0.001 0.238- 1 2.37 16 2.37 64 2.37 65 2.37
9 0.062 0.126 0.319- 14 2.37 206 2.37 17 2.37 1 2.37
10 0.188 0.129 0.679- 77 2.34 18 2.34 13 2.35 2 2.35
11 0.062 0.126 0.480- 12 2.37 204 2.37 19 2.37 3 2.37
12 0.187 0.126 0.521- 11 2.37 75 2.37 20 2.37 4 2.37
13 0.060 0.126 0.642- 10 2.35 21 2.37 5 2.37 202 2.39
14 0.187 0.126 0.359- 9 2.37 73 2.37 22 2.37 6 2.37
15 0.128 0.122 0.783- 23 2.33 7 2.33 79 2.34
16 0.187 0.126 0.198- 257 1.49 273 1.49 8 2.37 24 2.37
17 0.062 0.251 0.279- 9 2.37 24 2.37 25 2.37 216 2.37
18 0.188 0.253 0.719- 10 2.34 26 2.34 87 2.36 23 2.38
19 0.062 0.251 0.440- 11 2.37 22 2.37 27 2.37 214 2.37
20 0.187 0.251 0.561- 12 2.37 28 2.37 85 2.37 21 2.38
21 0.062 0.250 0.601- 212 2.35 29 2.37 13 2.37 20 2.38
22 0.187 0.251 0.400- 14 2.37 19 2.37 30 2.37 83 2.37
23 0.069 0.254 0.763- 15 2.33 18 2.38 210 2.39 31 2.41
24 0.187 0.251 0.238- 16 2.37 17 2.37 32 2.37 81 2.37
25 0.062 0.376 0.319- 30 2.37 222 2.37 33 2.37 17 2.37
26 0.185 0.378 0.680- 18 2.34 29 2.34 93 2.36 34 2.38
27 0.062 0.376 0.480- 28 2.37 220 2.37 35 2.37 19 2.37
28 0.187 0.376 0.521- 27 2.37 91 2.37 36 2.37 20 2.37
29 0.060 0.376 0.641- 26 2.34 37 2.36 21 2.37 218 2.38
30 0.187 0.376 0.359- 25 2.37 89 2.37 38 2.37 22 2.37
31 0.105 0.370 0.808- 39 2.38 23 2.41 95 2.41
32 0.187 0.376 0.198- 258 1.49 274 1.49 24 2.37 40 2.37
33 0.062 0.501 0.279- 25 2.37 40 2.37 41 2.37 232 2.37
34 0.187 0.506 0.719- 42 2.34 103 2.36 26 2.38 39 2.44
35 0.062 0.501 0.440- 27 2.37 38 2.37 43 2.37 230 2.37
36 0.187 0.501 0.561- 28 2.37 44 2.37 101 2.38 37 2.38
37 0.061 0.501 0.601- 228 2.35 29 2.36 45 2.36 36 2.38
38 0.187 0.501 0.400- 30 2.37 35 2.37 46 2.37 99 2.37
39 0.066 0.484 0.765- 47 2.29 31 2.38 226 2.39 34 2.44
40 0.187 0.501 0.238- 32 2.37 33 2.37 48 2.37 97 2.37
41 0.062 0.626 0.319- 46 2.37 238 2.37 49 2.37 33 2.37
42 0.189 0.627 0.678- 50 2.33 34 2.34 109 2.34 45 2.34
43 0.062 0.626 0.480- 44 2.37 236 2.37 51 2.37 35 2.37
44 0.187 0.626 0.521- 43 2.37 107 2.37 52 2.37 36 2.37
45 0.060 0.625 0.642- 42 2.34 37 2.36 53 2.37 234 2.39
46 0.187 0.626 0.359- 41 2.37 105 2.37 54 2.37 38 2.37
47 0.114 0.619 0.782- 39 2.29 111 2.33 55 2.34
48 0.187 0.626 0.198- 275 1.49 259 1.49 40 2.37 56 2.37
49 0.062 0.751 0.279- 41 2.37 56 2.37 57 2.37 248 2.37
50 0.188 0.753 0.716- 42 2.33 58 2.34 55 2.36 119 2.38
51 0.062 0.751 0.440- 43 2.37 54 2.37 59 2.37 246 2.37
52 0.187 0.751 0.561- 44 2.37 60 2.37 117 2.38 53 2.38
53 0.061 0.750 0.601- 244 2.35 61 2.36 45 2.37 52 2.38
54 0.187 0.751 0.400- 46 2.37 51 2.37 62 2.37 115 2.37
55 0.070 0.756 0.760- 47 2.34 50 2.36 242 2.37 63 2.41
56 0.187 0.751 0.238- 48 2.37 49 2.37 64 2.37 113 2.37
57 0.062 0.876 0.319- 62 2.37 254 2.37 1 2.37 49 2.37
58 0.187 0.879 0.678- 2 2.34 61 2.34 50 2.34 125 2.34
59 0.062 0.876 0.480- 60 2.37 252 2.37 3 2.37 51 2.37
60 0.187 0.876 0.521- 59 2.37 123 2.37 4 2.37 52 2.37
61 0.060 0.876 0.641- 58 2.34 5 2.36 53 2.36 250 2.38
62 0.187 0.876 0.359- 57 2.37 121 2.37 6 2.37 54 2.37
63 0.104 0.871 0.806- 127 2.33 7 2.40 55 2.41
64 0.187 0.876 0.198- 260 1.49 276 1.49 8 2.37 56 2.37
65 0.312 0.001 0.279- 8 2.37 72 2.37 73 2.37 121 2.37
66 0.438 0.002 0.726- 74 2.39 122 2.39 71 2.39 135 2.40
67 0.312 0.001 0.440- 6 2.37 70 2.37 75 2.37 123 2.37
68 0.437 0.001 0.561- 69 2.35 133 2.35 124 2.37 76 2.37
69 0.313 0.002 0.601- 68 2.35 125 2.35 77 2.37 4 2.37
70 0.437 0.001 0.400- 67 2.37 78 2.37 126 2.37 131 2.37
71 0.306 0.010 0.763- 127 2.32 79 2.37 66 2.39 2 2.40
72 0.437 0.001 0.238- 65 2.37 80 2.37 128 2.37 129 2.37
73 0.312 0.126 0.319- 14 2.37 78 2.37 65 2.37 81 2.37
74 0.437 0.126 0.685- 77 2.39 141 2.39 66 2.39 82 2.39
75 0.312 0.126 0.480- 12 2.37 76 2.37 67 2.37 83 2.37
76 0.437 0.126 0.521- 75 2.37 139 2.37 84 2.37 68 2.37
77 0.315 0.126 0.642- 10 2.34 85 2.36 69 2.37 74 2.39
78 0.437 0.126 0.359- 73 2.37 137 2.37 86 2.37 70 2.37
79 0.271 0.127 0.806- 15 2.34 71 2.37 87 2.39
80 0.437 0.126 0.198- 261 1.49 277 1.49 72 2.37 88 2.37
81 0.312 0.251 0.279- 24 2.37 73 2.37 88 2.37 89 2.37
82 0.437 0.250 0.727- 74 2.39 90 2.39 87 2.39 151 2.40
83 0.312 0.251 0.440- 22 2.37 75 2.37 86 2.37 91 2.37
84 0.437 0.251 0.561- 149 2.35 85 2.36 92 2.37 76 2.37
85 0.313 0.251 0.601- 84 2.36 77 2.36 93 2.37 20 2.37
86 0.437 0.251 0.400- 78 2.37 83 2.37 94 2.37 147 2.37
87 0.305 0.246 0.764- 95 2.33 18 2.36 79 2.39 82 2.39
88 0.437 0.251 0.238- 80 2.37 81 2.37 96 2.37 145 2.37
89 0.312 0.376 0.319- 30 2.37 94 2.37 81 2.37 97 2.37
90 0.437 0.373 0.684- 98 2.37 157 2.39 93 2.39 82 2.39
91 0.312 0.376 0.480- 28 2.37 92 2.37 83 2.37 99 2.37
92 0.437 0.376 0.521- 91 2.37 155 2.37 100 2.37 84 2.37
93 0.313 0.376 0.642- 26 2.36 101 2.37 85 2.37 90 2.39
94 0.437 0.376 0.359- 89 2.37 153 2.37 102 2.37 86 2.37
95 0.257 0.372 0.794- 87 2.33 103 2.34 31 2.41
96 0.437 0.376 0.198- 262 1.49 278 1.49 88 2.37 104 2.37
97 0.312 0.501 0.279- 40 2.37 89 2.37 104 2.37 105 2.37
98 0.436 0.499 0.724- 167 2.37 90 2.37 103 2.37 106 2.38
99 0.312 0.501 0.440- 38 2.37 91 2.37 102 2.37 107 2.37
100 0.437 0.501 0.561- 101 2.35 165 2.35 108 2.37 92 2.37
101 0.314 0.500 0.601- 100 2.35 109 2.36 93 2.37 36 2.38
102 0.437 0.501 0.400- 94 2.37 99 2.37 110 2.37 163 2.37
103 0.308 0.497 0.762- 111 2.32 95 2.34 34 2.36 98 2.37
104 0.437 0.501 0.238- 96 2.37 97 2.37 112 2.37 161 2.37
105 0.312 0.626 0.319- 46 2.37 110 2.37 97 2.37 113 2.37
106 0.438 0.625 0.683- 114 2.38 173 2.38 109 2.38 98 2.38
107 0.312 0.626 0.480- 44 2.37 108 2.37 99 2.37 115 2.37
108 0.437 0.626 0.521- 107 2.37 171 2.37 116 2.37 100 2.37
109 0.316 0.625 0.641- 42 2.34 101 2.36 117 2.36 106 2.38
110 0.437 0.626 0.359- 105 2.37 169 2.37 118 2.37 102 2.37
111 0.263 0.624 0.791- 103 2.32 119 2.33 47 2.33
112 0.437 0.626 0.198- 279 1.49 263 1.49 104 2.37 120 2.37
113 0.312 0.751 0.279- 56 2.37 105 2.37 120 2.37 121 2.37
114 0.437 0.752 0.723- 183 2.37 119 2.37 122 2.37 106 2.38
115 0.312 0.751 0.440- 54 2.37 107 2.37 118 2.37 123 2.37
116 0.437 0.751 0.561- 117 2.35 181 2.35 124 2.37 108 2.37
117 0.313 0.751 0.601- 116 2.35 109 2.36 125 2.37 52 2.38
118 0.437 0.751 0.400- 110 2.37 115 2.37 126 2.37 179 2.37
119 0.308 0.751 0.760- 111 2.33 127 2.33 114 2.37 50 2.38
120 0.437 0.751 0.238- 112 2.37 113 2.37 128 2.37 177 2.37
121 0.312 0.876 0.319- 62 2.37 126 2.37 113 2.37 65 2.37
122 0.438 0.879 0.684- 114 2.37 189 2.38 125 2.38 66 2.39
123 0.312 0.876 0.480- 60 2.37 124 2.37 115 2.37 67 2.37
124 0.437 0.876 0.521- 123 2.37 187 2.37 68 2.37 116 2.37
125 0.315 0.877 0.641- 58 2.34 69 2.35 117 2.37 122 2.38
126 0.437 0.876 0.359- 121 2.37 185 2.37 70 2.37 118 2.37
127 0.245 0.879 0.782- 71 2.32 63 2.33 119 2.33
128 0.437 0.876 0.198- 264 1.49 280 1.49 72 2.37 120 2.37
129 0.562 0.001 0.279- 72 2.37 136 2.37 137 2.37 185 2.37
130 0.687 0.001 0.719- 186 2.33 138 2.34 199 2.38 135 2.41
131 0.562 0.001 0.440- 70 2.37 134 2.37 139 2.37 187 2.37
132 0.687 0.001 0.561- 140 2.37 188 2.37 133 2.37 197 2.38
133 0.561 0.001 0.601- 68 2.35 189 2.36 141 2.36 132 2.37
134 0.687 0.001 0.400- 131 2.37 142 2.37 190 2.37 195 2.37
135 0.568 0.011 0.764- 191 2.29 143 2.38 66 2.40 130 2.41
136 0.687 0.001 0.238- 129 2.37 144 2.37 192 2.37 193 2.37
137 0.562 0.126 0.319- 78 2.37 142 2.37 129 2.37 145 2.37
138 0.686 0.126 0.680- 146 2.34 130 2.34 141 2.34 205 2.35
139 0.562 0.126 0.480- 76 2.37 140 2.37 131 2.37 147 2.37
140 0.687 0.126 0.521- 139 2.37 203 2.37 148 2.37 132 2.37
141 0.559 0.126 0.642- 138 2.34 149 2.36 133 2.36 74 2.39
142 0.687 0.126 0.359- 137 2.37 201 2.37 150 2.37 134 2.37
143 0.605 0.126 0.808- 207 2.37 135 2.38 151 2.38
144 0.687 0.126 0.198- 265 1.49 281 1.49 136 2.37 152 2.37
145 0.562 0.251 0.279- 88 2.37 137 2.37 152 2.37 153 2.37
146 0.687 0.250 0.719- 154 2.33 138 2.34 215 2.38 151 2.41
147 0.562 0.251 0.440- 86 2.37 139 2.37 150 2.37 155 2.37
148 0.687 0.251 0.561- 140 2.37 156 2.37 149 2.38 213 2.38
149 0.561 0.250 0.601- 84 2.35 157 2.36 141 2.36 148 2.38
150 0.687 0.251 0.400- 142 2.37 147 2.37 158 2.37 211 2.37
151 0.567 0.240 0.764- 159 2.29 143 2.38 82 2.40 146 2.41
152 0.687 0.251 0.238- 144 2.37 145 2.37 160 2.37 209 2.37
153 0.562 0.376 0.319- 94 2.37 158 2.37 145 2.37 161 2.37
154 0.687 0.373 0.680- 146 2.33 157 2.35 221 2.35 162 2.37
155 0.562 0.376 0.480- 92 2.37 156 2.37 147 2.37 163 2.37
156 0.687 0.376 0.521- 155 2.37 219 2.37 164 2.37 148 2.37
157 0.560 0.375 0.642- 154 2.35 149 2.36 165 2.37 90 2.39
158 0.687 0.376 0.359- 153 2.37 217 2.37 166 2.37 150 2.37
159 0.633 0.368 0.781- 151 2.29 167 2.34 223 2.34
160 0.687 0.376 0.198- 266 1.49 282 1.49 152 2.37 168 2.37
161 0.562 0.501 0.279- 104 2.37 153 2.37 168 2.37 169 2.37
162 0.690 0.501 0.718- 170 2.33 154 2.37 231 2.37 167 2.39
163 0.562 0.501 0.440- 102 2.37 155 2.37 166 2.37 171 2.37
164 0.687 0.501 0.561- 156 2.37 172 2.37 165 2.38 229 2.38
165 0.561 0.500 0.601- 100 2.35 173 2.36 157 2.37 164 2.38
166 0.687 0.501 0.400- 158 2.37 163 2.37 174 2.37 227 2.37
167 0.567 0.495 0.760- 175 2.30 159 2.34 98 2.37 162 2.39
168 0.687 0.501 0.238- 160 2.37 161 2.37 176 2.37 225 2.37
169 0.562 0.626 0.319- 110 2.37 174 2.37 161 2.37 177 2.37
170 0.689 0.625 0.679- 178 2.33 162 2.33 237 2.34 173 2.35
171 0.562 0.626 0.480- 108 2.37 172 2.37 163 2.37 179 2.37
172 0.687 0.626 0.521- 171 2.37 235 2.37 180 2.37 164 2.37
173 0.562 0.625 0.641- 170 2.35 165 2.36 181 2.36 106 2.38
174 0.687 0.626 0.359- 169 2.37 233 2.37 182 2.37 166 2.37
175 0.625 0.625 0.780- 239 2.26 167 2.30 183 2.30
176 0.687 0.626 0.198- 267 1.49 283 1.49 168 2.37 184 2.37
177 0.562 0.751 0.279- 120 2.37 169 2.37 184 2.37 185 2.37
178 0.691 0.750 0.718- 170 2.33 186 2.37 247 2.37 183 2.38
179 0.562 0.751 0.440- 118 2.37 171 2.37 182 2.37 187 2.37
180 0.687 0.751 0.561- 172 2.37 188 2.37 181 2.38 245 2.38
181 0.561 0.751 0.601- 116 2.35 173 2.36 189 2.37 180 2.38
182 0.687 0.751 0.400- 174 2.37 179 2.37 190 2.37 243 2.37
183 0.567 0.755 0.760- 175 2.30 191 2.34 114 2.37 178 2.38
184 0.687 0.751 0.238- 176 2.37 177 2.37 192 2.37 241 2.37
185 0.562 0.876 0.319- 126 2.37 190 2.37 177 2.37 129 2.37
186 0.687 0.878 0.680- 130 2.33 189 2.35 253 2.35 178 2.37
187 0.562 0.876 0.480- 124 2.37 188 2.37 179 2.37 131 2.37
188 0.687 0.876 0.521- 187 2.37 251 2.37 132 2.37 180 2.37
189 0.561 0.876 0.641- 186 2.35 133 2.36 181 2.37 122 2.38
190 0.687 0.876 0.359- 185 2.37 249 2.37 134 2.37 182 2.37
191 0.633 0.883 0.781- 135 2.29 183 2.34 255 2.34
192 0.687 0.876 0.198- 268 1.49 284 1.49 136 2.37 184 2.37
193 0.812 0.001 0.279- 136 2.37 200 2.37 201 2.37 249 2.37
194 0.938 1.000 0.726- 250 2.39 202 2.39 199 2.39 7 2.40
195 0.812 0.001 0.440- 134 2.37 198 2.37 203 2.37 251 2.37
196 0.937 0.001 0.561- 5 2.35 197 2.36 204 2.37 252 2.37
197 0.813 0.001 0.601- 196 2.36 253 2.36 205 2.37 132 2.38
198 0.937 0.001 0.400- 3 2.37 195 2.37 206 2.37 254 2.37
199 0.807 0.994 0.763- 207 2.32 130 2.38 194 2.39 255 2.39
200 0.937 0.001 0.238- 1 2.37 193 2.37 208 2.37 256 2.37
201 0.812 0.126 0.319- 142 2.37 206 2.37 193 2.37 209 2.37
202 0.937 0.125 0.685- 210 2.38 194 2.39 13 2.39 205 2.40
203 0.812 0.126 0.480- 140 2.37 204 2.37 195 2.37 211 2.37
204 0.937 0.126 0.521- 11 2.37 203 2.37 196 2.37 212 2.37
205 0.814 0.125 0.642- 138 2.35 197 2.37 213 2.37 202 2.40
206 0.937 0.126 0.359- 9 2.37 201 2.37 198 2.37 214 2.37
207 0.747 0.125 0.782- 199 2.32 215 2.32 143 2.37
208 0.937 0.126 0.198- 269 1.49 285 1.49 200 2.37 216 2.37
209 0.812 0.251 0.279- 152 2.37 201 2.37 216 2.37 217 2.37
210 0.938 0.250 0.726- 202 2.38 215 2.39 218 2.39 23 2.39
211 0.812 0.251 0.440- 150 2.37 203 2.37 214 2.37 219 2.37
212 0.937 0.251 0.561- 21 2.35 213 2.36 204 2.37 220 2.37
213 0.813 0.250 0.602- 212 2.36 221 2.36 205 2.37 148 2.38
214 0.937 0.251 0.400- 19 2.37 206 2.37 211 2.37 222 2.37
215 0.806 0.257 0.763- 207 2.32 146 2.38 210 2.39 223 2.39
216 0.937 0.251 0.238- 17 2.37 208 2.37 209 2.37 224 2.37
217 0.812 0.376 0.319- 158 2.37 222 2.37 209 2.37 225 2.37
218 0.937 0.374 0.684- 226 2.38 29 2.38 221 2.38 210 2.39
219 0.812 0.376 0.480- 156 2.37 220 2.37 211 2.37 227 2.37
220 0.937 0.376 0.521- 27 2.37 219 2.37 212 2.37 228 2.37
221 0.814 0.375 0.642- 154 2.35 213 2.36 229 2.37 218 2.38
222 0.937 0.376 0.359- 25 2.37 217 2.37 214 2.37 230 2.37
223 0.773 0.373 0.807- 159 2.34 215 2.39 231 2.40
224 0.937 0.376 0.198- 270 1.49 286 1.49 216 2.37 232 2.37
225 0.812 0.501 0.279- 168 2.37 217 2.37 232 2.37 233 2.37
226 0.938 0.497 0.725- 218 2.38 231 2.38 39 2.39 234 2.40
227 0.812 0.501 0.440- 166 2.37 219 2.37 230 2.37 235 2.37
228 0.937 0.501 0.561- 37 2.35 229 2.35 220 2.37 236 2.37
229 0.813 0.500 0.601- 228 2.35 237 2.36 221 2.37 164 2.38
230 0.937 0.501 0.400- 35 2.37 222 2.37 227 2.37 238 2.37
231 0.808 0.489 0.763- 239 2.31 162 2.37 226 2.38 223 2.40
232 0.937 0.501 0.238- 33 2.37 224 2.37 225 2.37 240 2.37
233 0.812 0.626 0.319- 174 2.37 238 2.37 225 2.37 241 2.37
234 0.938 0.625 0.685- 242 2.39 45 2.39 237 2.39 226 2.40
235 0.812 0.626 0.480- 172 2.37 236 2.37 227 2.37 243 2.37
236 0.937 0.626 0.521- 43 2.37 235 2.37 228 2.37 244 2.37
237 0.816 0.625 0.641- 170 2.34 229 2.36 245 2.37 234 2.39
238 0.937 0.626 0.359- 41 2.37 233 2.37 230 2.37 246 2.37
239 0.771 0.625 0.784- 175 2.26 247 2.31 231 2.31
240 0.937 0.626 0.198- 271 1.49 287 1.49 232 2.37 248 2.37
241 0.812 0.751 0.279- 184 2.37 233 2.37 248 2.37 249 2.37
242 0.938 0.753 0.725- 55 2.37 250 2.38 247 2.38 234 2.39
243 0.812 0.751 0.440- 182 2.37 235 2.37 246 2.37 251 2.37
244 0.937 0.751 0.561- 53 2.35 245 2.35 236 2.37 252 2.37
245 0.814 0.750 0.601- 244 2.35 253 2.37 237 2.37 180 2.38
246 0.937 0.751 0.400- 51 2.37 238 2.37 243 2.37 254 2.37
247 0.809 0.761 0.762- 239 2.31 178 2.37 242 2.38 255 2.40
248 0.937 0.751 0.238- 49 2.37 240 2.37 241 2.37 256 2.37
249 0.812 0.876 0.319- 190 2.37 254 2.37 241 2.37 193 2.37
250 0.937 0.877 0.683- 242 2.38 61 2.38 253 2.38 194 2.39
251 0.812 0.876 0.480- 188 2.37 252 2.37 243 2.37 195 2.37
252 0.937 0.876 0.521- 59 2.37 251 2.37 244 2.37 196 2.37
253 0.814 0.876 0.641- 186 2.35 197 2.36 245 2.37 250 2.38
254 0.937 0.876 0.359- 57 2.37 249 2.37 246 2.37 198 2.37
255 0.773 0.877 0.807- 191 2.34 199 2.39 247 2.40
256 0.937 0.876 0.198- 272 1.49 288 1.49 200 2.37 248 2.37
257 0.137 0.126 0.161- 16 1.49
258 0.137 0.376 0.161- 32 1.49
259 0.096 0.626 0.184- 48 1.49
260 0.137 0.876 0.161- 64 1.49
261 0.387 0.126 0.161- 80 1.49
262 0.387 0.376 0.161- 96 1.49
263 0.346 0.626 0.184- 112 1.49
264 0.387 0.876 0.161- 128 1.49
265 0.637 0.126 0.161- 144 1.49
266 0.637 0.376 0.161- 160 1.49
267 0.737 0.626 0.160- 176 1.49
268 0.637 0.876 0.161- 192 1.49
269 0.887 0.126 0.161- 208 1.49
270 0.887 0.376 0.161- 224 1.49
271 0.987 0.626 0.160- 240 1.49
272 0.887 0.876 0.161- 256 1.49
273 0.278 0.126 0.184- 16 1.49
274 0.279 0.376 0.184- 32 1.49
275 0.237 0.626 0.160- 48 1.49
276 0.279 0.875 0.184- 64 1.49
277 0.528 0.126 0.184- 80 1.49
278 0.529 0.376 0.184- 96 1.49
279 0.488 0.626 0.160- 112 1.49
280 0.529 0.875 0.184- 128 1.49
281 0.778 0.126 0.184- 144 1.49
282 0.779 0.376 0.184- 160 1.49
283 0.596 0.626 0.184- 176 1.49
284 0.779 0.875 0.184- 192 1.49
285 0.028 0.126 0.184- 208 1.49
286 0.029 0.376 0.184- 224 1.49
287 0.846 0.626 0.184- 240 1.49
288 0.029 0.875 0.184- 256 1.49
289 0.288 0.614 0.860-
290 0.394 0.399 0.925- 292 1.02
291 0.321 0.421 0.871- 292 1.15
292 0.360 0.410 0.900- 290 1.02 291 1.15
LATTYP: Found a simple tetragonal cell.
ALAT = 15.4689200000
C/A-ratio = 2.1899628416
Lattice vectors:
A1 = ( 15.4689200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.4689200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 33.8763600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The 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 : 8106.1890
direct lattice vectors reciprocal lattice vectors
15.468920000 0.000000000 0.000000000 0.064645754 0.000000000 0.000000000
0.000000000 15.468920000 0.000000000 0.000000000 0.064645754 0.000000000
0.000000000 0.000000000 33.876360000 0.000000000 0.000000000 0.029519110
length of vectors
15.468920000 15.468920000 33.876360000 0.064645754 0.064645754 0.029519110
position of ions in fractional coordinates (direct lattice)
0.062365130 0.000657090 0.278663400
0.187254070 0.003002900 0.718287320
0.062365130 0.000657090 0.440106070
0.187365130 0.000657090 0.561188070
0.061451900 0.001282590 0.601289160
0.187365130 0.000657090 0.399745400
0.069148840 0.990272130 0.763209930
0.187365130 0.000657090 0.238302730
0.062365130 0.125657090 0.319024070
0.187979180 0.128745440 0.679272090
0.062365130 0.125657090 0.480466740
0.187365130 0.125657090 0.520827400
0.059980580 0.125787030 0.642112570
0.187365130 0.125657090 0.359384730
0.127889240 0.122353550 0.782924090
0.187365130 0.125657090 0.197942060
0.062365130 0.250657090 0.278663400
0.187714200 0.252975130 0.718736840
0.062365130 0.250657090 0.440106070
0.187365130 0.250657090 0.561188070
0.061537500 0.250272480 0.601407960
0.187365130 0.250657090 0.399745400
0.069257310 0.253981330 0.763365670
0.187365130 0.250657090 0.238302730
0.062365130 0.375657090 0.319024070
0.185221380 0.378377150 0.680011190
0.062365130 0.375657090 0.480466740
0.187365130 0.375657090 0.520827400
0.059604980 0.375688780 0.641330560
0.187365130 0.375657090 0.359384730
0.104547730 0.369853780 0.807940020
0.187365130 0.375657090 0.197942060
0.062365130 0.500657090 0.278663400
0.187047890 0.506077500 0.719332430
0.062365130 0.500657090 0.440106070
0.187365130 0.500657090 0.561188070
0.061186610 0.500650220 0.601264610
0.187365130 0.500657090 0.399745400
0.066188340 0.484238970 0.764517400
0.187365130 0.500657090 0.238302730
0.062365130 0.625657090 0.319024070
0.188570980 0.626994940 0.677936340
0.062365130 0.625657090 0.480466740
0.187365130 0.625657090 0.520827400
0.059649120 0.625398220 0.641552250
0.187365130 0.625657090 0.359384730
0.113581380 0.619246590 0.781749270
0.187365130 0.625657090 0.197942060
0.062365130 0.750657090 0.278663400
0.187600240 0.752623860 0.716103070
0.062365130 0.750657090 0.440106070
0.187365130 0.750657090 0.561188070
0.061246110 0.750363020 0.601291660
0.187365130 0.750657090 0.399745400
0.069895160 0.756052920 0.760208590
0.187365130 0.750657090 0.238302730
0.062365130 0.875657090 0.319024070
0.187233680 0.879451820 0.678291740
0.062365130 0.875657090 0.480466740
0.187365130 0.875657090 0.520827400
0.059882960 0.876063090 0.640885440
0.187365130 0.875657090 0.359384730
0.103708950 0.870866410 0.805554260
0.187365130 0.875657090 0.197942060
0.312365130 0.000657090 0.278663400
0.437696940 0.001554920 0.726270030
0.312365130 0.000657090 0.440106070
0.437365130 0.000657090 0.561188070
0.313347870 0.001531470 0.601081280
0.437365130 0.000657090 0.399745400
0.306449260 0.009963040 0.763403870
0.437365130 0.000657090 0.238302730
0.312365130 0.125657090 0.319024070
0.436980760 0.125993620 0.684566040
0.312365130 0.125657090 0.480466740
0.437365130 0.125657090 0.520827400
0.314815210 0.126079110 0.641608950
0.437365130 0.125657090 0.359384730
0.270586160 0.126737350 0.805772960
0.437365130 0.125657090 0.197942060
0.312365130 0.250657090 0.278663400
0.436526190 0.249707890 0.726780330
0.312365130 0.250657090 0.440106070
0.437365130 0.250657090 0.561188070
0.312937050 0.250981700 0.601499280
0.437365130 0.250657090 0.399745400
0.304577050 0.245549660 0.763591690
0.437365130 0.250657090 0.238302730
0.312365130 0.375657090 0.319024070
0.437117940 0.372811570 0.684074320
0.312365130 0.375657090 0.480466740
0.437365130 0.375657090 0.520827400
0.313250220 0.375983220 0.642110250
0.437365130 0.375657090 0.359384730
0.257461560 0.372199300 0.793699070
0.437365130 0.375657090 0.197942060
0.312365130 0.500657090 0.278663400
0.436361090 0.499171200 0.723597830
0.312365130 0.500657090 0.440106070
0.437365130 0.500657090 0.561188070
0.313512400 0.499883290 0.601191740
0.437365130 0.500657090 0.399745400
0.307940240 0.496759140 0.761803660
0.437365130 0.500657090 0.238302730
0.312365130 0.625657090 0.319024070
0.438397570 0.625018930 0.682981850
0.312365130 0.625657090 0.480466740
0.437365130 0.625657090 0.520827400
0.315635570 0.625484110 0.640563420
0.437365130 0.625657090 0.359384730
0.262609220 0.624390720 0.791137170
0.437365130 0.625657090 0.197942060
0.312365130 0.750657090 0.278663400
0.437419460 0.751681400 0.722784280
0.312365130 0.750657090 0.440106070
0.437365130 0.750657090 0.561188070
0.313486510 0.751402830 0.601180530
0.437365130 0.750657090 0.399745400
0.307869820 0.750695620 0.759995480
0.437365130 0.750657090 0.238302730
0.312365130 0.875657090 0.319024070
0.437515380 0.878526590 0.683608240
0.312365130 0.875657090 0.480466740
0.437365130 0.875657090 0.520827400
0.314834640 0.876999540 0.641014460
0.437365130 0.875657090 0.359384730
0.245486170 0.879118710 0.782370340
0.437365130 0.875657090 0.197942060
0.562365130 0.000657090 0.278663400
0.687281000 0.001286730 0.718906820
0.562365130 0.000657090 0.440106070
0.687365130 0.000657090 0.561188070
0.561457450 0.000932730 0.601270610
0.687365130 0.000657090 0.399745400
0.567886500 0.011190970 0.764391230
0.687365130 0.000657090 0.238302730
0.562365130 0.125657090 0.319024070
0.685675120 0.125598430 0.679624280
0.562365130 0.125657090 0.480466740
0.687365130 0.125657090 0.520827400
0.559196580 0.125695350 0.641602020
0.687365130 0.125657090 0.359384730
0.604806630 0.125623120 0.808115390
0.687365130 0.125657090 0.197942060
0.562365130 0.250657090 0.278663400
0.687053480 0.249737180 0.719001500
0.562365130 0.250657090 0.440106070
0.687365130 0.250657090 0.561188070
0.561415790 0.250442640 0.601287840
0.687365130 0.250657090 0.399745400
0.567498440 0.240060620 0.764392530
0.687365130 0.250657090 0.238302730
0.562365130 0.375657090 0.319024070
0.686937270 0.373311220 0.679797600
0.562365130 0.375657090 0.480466740
0.687365130 0.375657090 0.520827400
0.560091530 0.374834700 0.641614690
0.687365130 0.375657090 0.359384730
0.633179830 0.367726410 0.780996690
0.687365130 0.375657090 0.197942060
0.562365130 0.500657090 0.278663400
0.690089260 0.501209500 0.718197970
0.562365130 0.500657090 0.440106070
0.687365130 0.500657090 0.561188070
0.561489090 0.499892600 0.601343470
0.687365130 0.500657090 0.399745400
0.566513830 0.495366740 0.760246600
0.687365130 0.500657090 0.238302730
0.562365130 0.625657090 0.319024070
0.688840940 0.625279120 0.678987920
0.562365130 0.625657090 0.480466740
0.687365130 0.625657090 0.520827400
0.561764260 0.625401710 0.641063510
0.687365130 0.625657090 0.359384730
0.624721820 0.625335050 0.779705180
0.687365130 0.625657090 0.197942060
0.562365130 0.750657090 0.278663400
0.690608350 0.749531690 0.718063730
0.562365130 0.750657090 0.440106070
0.687365130 0.750657090 0.561188070
0.561487120 0.751128020 0.601376550
0.687365130 0.750657090 0.399745400
0.566876390 0.755311040 0.759979140
0.687365130 0.750657090 0.238302730
0.562365130 0.875657090 0.319024070
0.687495890 0.877571190 0.679782750
0.562365130 0.875657090 0.480466740
0.687365130 0.875657090 0.520827400
0.560828340 0.876397210 0.641490630
0.687365130 0.875657090 0.359384730
0.633340800 0.883166910 0.780597790
0.687365130 0.875657090 0.197942060
0.812365130 0.000657090 0.278663400
0.937746640 0.999735660 0.726055680
0.812365130 0.000657090 0.440106070
0.937365130 0.000657090 0.561188070
0.813136590 0.000825300 0.601467510
0.937365130 0.000657090 0.399745400
0.806529620 0.994187820 0.763123320
0.937365130 0.000657090 0.238302730
0.812365130 0.125657090 0.319024070
0.937332970 0.125416300 0.685156750
0.812365130 0.125657090 0.480466740
0.937365130 0.125657090 0.520827400
0.814068900 0.125274230 0.642371460
0.937365130 0.125657090 0.359384730
0.747001080 0.125347400 0.782124060
0.937365130 0.125657090 0.197942060
0.812365130 0.250657090 0.278663400
0.937731950 0.250338680 0.726214770
0.812365130 0.250657090 0.440106070
0.937365130 0.250657090 0.561188070
0.813164440 0.250049030 0.601553370
0.937365130 0.250657090 0.399745400
0.806344810 0.256622770 0.763135880
0.937365130 0.250657090 0.238302730
0.812365130 0.375657090 0.319024070
0.937082240 0.373594260 0.683732320
0.812365130 0.375657090 0.480466740
0.937365130 0.375657090 0.520827400
0.813780940 0.375012320 0.641601500
0.937365130 0.375657090 0.359384730
0.773366330 0.373362630 0.806835810
0.937365130 0.375657090 0.197942060
0.812365130 0.500657090 0.278663400
0.938240680 0.497093120 0.725416260
0.812365130 0.500657090 0.440106070
0.937365130 0.500657090 0.561188070
0.813433080 0.500204800 0.601382730
0.937365130 0.500657090 0.399745400
0.808105990 0.489098620 0.762532650
0.937365130 0.500657090 0.238302730
0.812365130 0.625657090 0.319024070
0.937834700 0.624675030 0.685052170
0.812365130 0.625657090 0.480466740
0.937365130 0.625657090 0.520827400
0.816070950 0.624988710 0.641479840
0.937365130 0.625657090 0.359384730
0.770512070 0.625303070 0.784366620
0.937365130 0.625657090 0.197942060
0.812365130 0.750657090 0.278663400
0.938024030 0.752587000 0.724524170
0.812365130 0.750657090 0.440106070
0.937365130 0.750657090 0.561188070
0.813522880 0.750311990 0.601435870
0.937365130 0.750657090 0.399745400
0.808786280 0.761131980 0.762376370
0.937365130 0.750657090 0.238302730
0.812365130 0.875657090 0.319024070
0.937480770 0.876949050 0.683408530
0.812365130 0.875657090 0.480466740
0.937365130 0.875657090 0.520827400
0.814076550 0.875733130 0.641415330
0.937365130 0.875657090 0.359384730
0.773452180 0.877078390 0.806540690
0.937365130 0.875657090 0.197942060
0.136894130 0.125646360 0.160558970
0.136992490 0.375522120 0.160525980
0.096079340 0.625651830 0.184058990
0.136993210 0.875764390 0.160526020
0.386888160 0.125648520 0.160559060
0.386987240 0.375525440 0.160524830
0.346090820 0.625651080 0.184042780
0.386993670 0.875766540 0.160524670
0.636886590 0.125647130 0.160561000
0.636975510 0.375523350 0.160530060
0.737480340 0.625644230 0.160447180
0.636987180 0.875768760 0.160527550
0.886889240 0.125646580 0.160560460
0.886975710 0.375524580 0.160530520
0.987491910 0.625658490 0.160451410
0.886982160 0.875766980 0.160528590
0.278489770 0.125644960 0.183860130
0.278533330 0.375812720 0.183917830
0.237490590 0.625642290 0.160450660
0.278535370 0.875477700 0.183920660
0.528479180 0.125647190 0.183845750
0.528519300 0.375814510 0.183899600
0.487500150 0.625641180 0.160451720
0.528530130 0.875468510 0.183913820
0.778484450 0.125645830 0.183853630
0.778521040 0.375813290 0.183903720
0.596077650 0.625652160 0.184061110
0.778530990 0.875477040 0.183916260
0.028488360 0.125649200 0.183858550
0.028525070 0.375817300 0.183907390
0.846078940 0.625648360 0.184058040
0.028527620 0.875477110 0.183910540
0.287828520 0.613911140 0.860469340
0.393591090 0.398779020 0.924927140
0.320863980 0.421460740 0.871172210
0.359616150 0.409604680 0.899741990
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
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----------------------------------------------------------------------------------------
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)
0.064645754 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.064645754 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.029519110 0.000000000 0.000000000 1.000000000
Length of vectors
0.064645754 0.064645754 0.029519110
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= 680
number of dos NEDOS = 301 number of ions NIONS = 292
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1274 max aug-charges IRDMAX= 4634
dimension x,y,z NGX = 80 NGY = 80 NGZ = 168
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 336
support grid NGXF= 160 NGYF= 160 NGZF= 336
ions per type = 256 34 2
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.60, 8.24 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 17.20, 16.49 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. 25.23 25.23 55.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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= -0.547E-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 1.00 12.01
Ionic Valenz
ZVAL = 4.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1066.0000 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 = 0.37E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 27.76 187.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.832508 1.573212 9.429780 0.693069
Thomas-Fermi vector in A = 1.945575
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 147
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 : 8106.19
direct lattice vectors reciprocal lattice vectors
15.468920000 0.000000000 0.000000000 0.064645754 0.000000000 0.000000000
0.000000000 15.468920000 0.000000000 0.000000000 0.064645754 0.000000000
0.000000000 0.000000000 33.876360000 0.000000000 0.000000000 0.029519110
length of vectors
15.468920000 15.468920000 33.876360000 0.064645754 0.064645754 0.029519110
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)
0.06236513 0.00065709 0.27866340
0.18725407 0.00300290 0.71828732
0.06236513 0.00065709 0.44010607
0.18736513 0.00065709 0.56118807
0.06145190 0.00128259 0.60128916
0.18736513 0.00065709 0.39974540
0.06914884 0.99027213 0.76320993
0.18736513 0.00065709 0.23830273
0.06236513 0.12565709 0.31902407
0.18797918 0.12874544 0.67927209
0.06236513 0.12565709 0.48046674
0.18736513 0.12565709 0.52082740
0.05998058 0.12578703 0.64211257
0.18736513 0.12565709 0.35938473
0.12788924 0.12235355 0.78292409
0.18736513 0.12565709 0.19794206
0.06236513 0.25065709 0.27866340
0.18771420 0.25297513 0.71873684
0.06236513 0.25065709 0.44010607
0.18736513 0.25065709 0.56118807
0.06153750 0.25027248 0.60140796
0.18736513 0.25065709 0.39974540
0.06925731 0.25398133 0.76336567
0.18736513 0.25065709 0.23830273
0.06236513 0.37565709 0.31902407
0.18522138 0.37837715 0.68001119
0.06236513 0.37565709 0.48046674
0.18736513 0.37565709 0.52082740
0.05960498 0.37568878 0.64133056
0.18736513 0.37565709 0.35938473
0.10454773 0.36985378 0.80794002
0.18736513 0.37565709 0.19794206
0.06236513 0.50065709 0.27866340
0.18704789 0.50607750 0.71933243
0.06236513 0.50065709 0.44010607
0.18736513 0.50065709 0.56118807
0.06118661 0.50065022 0.60126461
0.18736513 0.50065709 0.39974540
0.06618834 0.48423897 0.76451740
0.18736513 0.50065709 0.23830273
0.06236513 0.62565709 0.31902407
0.18857098 0.62699494 0.67793634
0.06236513 0.62565709 0.48046674
0.18736513 0.62565709 0.52082740
0.05964912 0.62539822 0.64155225
0.18736513 0.62565709 0.35938473
0.11358138 0.61924659 0.78174927
0.18736513 0.62565709 0.19794206
0.06236513 0.75065709 0.27866340
0.18760024 0.75262386 0.71610307
0.06236513 0.75065709 0.44010607
0.18736513 0.75065709 0.56118807
0.06124611 0.75036302 0.60129166
0.18736513 0.75065709 0.39974540
0.06989516 0.75605292 0.76020859
0.18736513 0.75065709 0.23830273
0.06236513 0.87565709 0.31902407
0.18723368 0.87945182 0.67829174
0.06236513 0.87565709 0.48046674
0.18736513 0.87565709 0.52082740
0.05988296 0.87606309 0.64088544
0.18736513 0.87565709 0.35938473
0.10370895 0.87086641 0.80555426
0.18736513 0.87565709 0.19794206
0.31236513 0.00065709 0.27866340
0.43769694 0.00155492 0.72627003
0.31236513 0.00065709 0.44010607
0.43736513 0.00065709 0.56118807
0.31334787 0.00153147 0.60108128
0.43736513 0.00065709 0.39974540
0.30644926 0.00996304 0.76340387
0.43736513 0.00065709 0.23830273
0.31236513 0.12565709 0.31902407
0.43698076 0.12599362 0.68456604
0.31236513 0.12565709 0.48046674
0.43736513 0.12565709 0.52082740
0.31481521 0.12607911 0.64160895
0.43736513 0.12565709 0.35938473
0.27058616 0.12673735 0.80577296
0.43736513 0.12565709 0.19794206
0.31236513 0.25065709 0.27866340
0.43652619 0.24970789 0.72678033
0.31236513 0.25065709 0.44010607
0.43736513 0.25065709 0.56118807
0.31293705 0.25098170 0.60149928
0.43736513 0.25065709 0.39974540
0.30457705 0.24554966 0.76359169
0.43736513 0.25065709 0.23830273
0.31236513 0.37565709 0.31902407
0.43711794 0.37281157 0.68407432
0.31236513 0.37565709 0.48046674
0.43736513 0.37565709 0.52082740
0.31325022 0.37598322 0.64211025
0.43736513 0.37565709 0.35938473
0.25746156 0.37219930 0.79369907
0.43736513 0.37565709 0.19794206
0.31236513 0.50065709 0.27866340
0.43636109 0.49917120 0.72359783
0.31236513 0.50065709 0.44010607
0.43736513 0.50065709 0.56118807
0.31351240 0.49988329 0.60119174
0.43736513 0.50065709 0.39974540
0.30794024 0.49675914 0.76180366
0.43736513 0.50065709 0.23830273
0.31236513 0.62565709 0.31902407
0.43839757 0.62501893 0.68298185
0.31236513 0.62565709 0.48046674
0.43736513 0.62565709 0.52082740
0.31563557 0.62548411 0.64056342
0.43736513 0.62565709 0.35938473
0.26260922 0.62439072 0.79113717
0.43736513 0.62565709 0.19794206
0.31236513 0.75065709 0.27866340
0.43741946 0.75168140 0.72278428
0.31236513 0.75065709 0.44010607
0.43736513 0.75065709 0.56118807
0.31348651 0.75140283 0.60118053
0.43736513 0.75065709 0.39974540
0.30786982 0.75069562 0.75999548
0.43736513 0.75065709 0.23830273
0.31236513 0.87565709 0.31902407
0.43751538 0.87852659 0.68360824
0.31236513 0.87565709 0.48046674
0.43736513 0.87565709 0.52082740
0.31483464 0.87699954 0.64101446
0.43736513 0.87565709 0.35938473
0.24548617 0.87911871 0.78237034
0.43736513 0.87565709 0.19794206
0.56236513 0.00065709 0.27866340
0.68728100 0.00128673 0.71890682
0.56236513 0.00065709 0.44010607
0.68736513 0.00065709 0.56118807
0.56145745 0.00093273 0.60127061
0.68736513 0.00065709 0.39974540
0.56788650 0.01119097 0.76439123
0.68736513 0.00065709 0.23830273
0.56236513 0.12565709 0.31902407
0.68567512 0.12559843 0.67962428
0.56236513 0.12565709 0.48046674
0.68736513 0.12565709 0.52082740
0.55919658 0.12569535 0.64160202
0.68736513 0.12565709 0.35938473
0.60480663 0.12562312 0.80811539
0.68736513 0.12565709 0.19794206
0.56236513 0.25065709 0.27866340
0.68705348 0.24973718 0.71900150
0.56236513 0.25065709 0.44010607
0.68736513 0.25065709 0.56118807
0.56141579 0.25044264 0.60128784
0.68736513 0.25065709 0.39974540
0.56749844 0.24006062 0.76439253
0.68736513 0.25065709 0.23830273
0.56236513 0.37565709 0.31902407
0.68693727 0.37331122 0.67979760
0.56236513 0.37565709 0.48046674
0.68736513 0.37565709 0.52082740
0.56009153 0.37483470 0.64161469
0.68736513 0.37565709 0.35938473
0.63317983 0.36772641 0.78099669
0.68736513 0.37565709 0.19794206
0.56236513 0.50065709 0.27866340
0.69008926 0.50120950 0.71819797
0.56236513 0.50065709 0.44010607
0.68736513 0.50065709 0.56118807
0.56148909 0.49989260 0.60134347
0.68736513 0.50065709 0.39974540
0.56651383 0.49536674 0.76024660
0.68736513 0.50065709 0.23830273
0.56236513 0.62565709 0.31902407
0.68884094 0.62527912 0.67898792
0.56236513 0.62565709 0.48046674
0.68736513 0.62565709 0.52082740
0.56176426 0.62540171 0.64106351
0.68736513 0.62565709 0.35938473
0.62472182 0.62533505 0.77970518
0.68736513 0.62565709 0.19794206
0.56236513 0.75065709 0.27866340
0.69060835 0.74953169 0.71806373
0.56236513 0.75065709 0.44010607
0.68736513 0.75065709 0.56118807
0.56148712 0.75112802 0.60137655
0.68736513 0.75065709 0.39974540
0.56687639 0.75531104 0.75997914
0.68736513 0.75065709 0.23830273
0.56236513 0.87565709 0.31902407
0.68749589 0.87757119 0.67978275
0.56236513 0.87565709 0.48046674
0.68736513 0.87565709 0.52082740
0.56082834 0.87639721 0.64149063
0.68736513 0.87565709 0.35938473
0.63334080 0.88316691 0.78059779
0.68736513 0.87565709 0.19794206
0.81236513 0.00065709 0.27866340
0.93774664 0.99973566 0.72605568
0.81236513 0.00065709 0.44010607
0.93736513 0.00065709 0.56118807
0.81313659 0.00082530 0.60146751
0.93736513 0.00065709 0.39974540
0.80652962 0.99418782 0.76312332
0.93736513 0.00065709 0.23830273
0.81236513 0.12565709 0.31902407
0.93733297 0.12541630 0.68515675
0.81236513 0.12565709 0.48046674
0.93736513 0.12565709 0.52082740
0.81406890 0.12527423 0.64237146
0.93736513 0.12565709 0.35938473
0.74700108 0.12534740 0.78212406
0.93736513 0.12565709 0.19794206
0.81236513 0.25065709 0.27866340
0.93773195 0.25033868 0.72621477
0.81236513 0.25065709 0.44010607
0.93736513 0.25065709 0.56118807
0.81316444 0.25004903 0.60155337
0.93736513 0.25065709 0.39974540
0.80634481 0.25662277 0.76313588
0.93736513 0.25065709 0.23830273
0.81236513 0.37565709 0.31902407
0.93708224 0.37359426 0.68373232
0.81236513 0.37565709 0.48046674
0.93736513 0.37565709 0.52082740
0.81378094 0.37501232 0.64160150
0.93736513 0.37565709 0.35938473
0.77336633 0.37336263 0.80683581
0.93736513 0.37565709 0.19794206
0.81236513 0.50065709 0.27866340
0.93824068 0.49709312 0.72541626
0.81236513 0.50065709 0.44010607
0.93736513 0.50065709 0.56118807
0.81343308 0.50020480 0.60138273
0.93736513 0.50065709 0.39974540
0.80810599 0.48909862 0.76253265
0.93736513 0.50065709 0.23830273
0.81236513 0.62565709 0.31902407
0.93783470 0.62467503 0.68505217
0.81236513 0.62565709 0.48046674
0.93736513 0.62565709 0.52082740
0.81607095 0.62498871 0.64147984
0.93736513 0.62565709 0.35938473
0.77051207 0.62530307 0.78436662
0.93736513 0.62565709 0.19794206
0.81236513 0.75065709 0.27866340
0.93802403 0.75258700 0.72452417
0.81236513 0.75065709 0.44010607
0.93736513 0.75065709 0.56118807
0.81352288 0.75031199 0.60143587
0.93736513 0.75065709 0.39974540
0.80878628 0.76113198 0.76237637
0.93736513 0.75065709 0.23830273
0.81236513 0.87565709 0.31902407
0.93748077 0.87694905 0.68340853
0.81236513 0.87565709 0.48046674
0.93736513 0.87565709 0.52082740
0.81407655 0.87573313 0.64141533
0.93736513 0.87565709 0.35938473
0.77345218 0.87707839 0.80654069
0.93736513 0.87565709 0.19794206
0.13689413 0.12564636 0.16055897
0.13699249 0.37552212 0.16052598
0.09607934 0.62565183 0.18405899
0.13699321 0.87576439 0.16052602
0.38688816 0.12564852 0.16055906
0.38698724 0.37552544 0.16052483
0.34609082 0.62565108 0.18404278
0.38699367 0.87576654 0.16052467
0.63688659 0.12564713 0.16056100
0.63697551 0.37552335 0.16053006
0.73748034 0.62564423 0.16044718
0.63698718 0.87576876 0.16052755
0.88688924 0.12564658 0.16056046
0.88697571 0.37552458 0.16053052
0.98749191 0.62565849 0.16045141
0.88698216 0.87576698 0.16052859
0.27848977 0.12564496 0.18386013
0.27853333 0.37581272 0.18391783
0.23749059 0.62564229 0.16045066
0.27853537 0.87547770 0.18392066
0.52847918 0.12564719 0.18384575
0.52851930 0.37581451 0.18389960
0.48750015 0.62564118 0.16045172
0.52853013 0.87546851 0.18391382
0.77848445 0.12564583 0.18385363
0.77852104 0.37581329 0.18390372
0.59607765 0.62565216 0.18406111
0.77853099 0.87547704 0.18391626
0.02848836 0.12564920 0.18385855
0.02852507 0.37581730 0.18390739
0.84607894 0.62564836 0.18405804
0.02852762 0.87547711 0.18391054
0.28782852 0.61391114 0.86046934
0.39359109 0.39877902 0.92492714
0.32086398 0.42146074 0.87117221
0.35961615 0.40960468 0.89974199
position of ions in cartesian coordinates (Angst):
0.96472121 0.01016447 9.44010166
2.89661823 0.04645162 24.33295984
0.96472121 0.01016447 14.90919167
2.89833621 0.01016447 19.01100909
0.95059452 0.01984028 20.36948805
2.89833621 0.01016447 13.54191908
1.06965787 15.31844036 25.85477434
2.89833621 0.01016447 8.07282907
0.96472121 1.94377947 10.80737424
2.90783490 1.99155291 23.01126586
0.96472121 1.94377947 16.27646425
2.89833621 1.94377947 17.64373650
0.92783479 1.94578950 21.75243658
2.89833621 1.94377947 12.17464649
1.97830842 1.89267728 26.52261833
2.89833621 1.94377947 6.70555648
0.96472121 3.87739447 9.44010166
2.90373594 3.91325205 24.34818794
0.96472121 3.87739447 14.90919167
2.89833621 3.87739447 19.01100909
0.95191866 3.87144497 20.37351256
2.89833621 3.87739447 13.54191908
1.07133579 3.92881688 25.86005025
2.89833621 3.87739447 8.07282907
0.96472121 5.81100947 10.80737424
2.86517471 5.85308586 23.03630388
0.96472121 5.81100947 16.27646425
2.89833621 5.81100947 17.64373650
0.92202467 5.81149968 21.72594493
2.89833621 5.81100947 12.17464649
1.61724047 5.72123853 27.37006698
2.89833621 5.81100947 6.70555648
0.96472121 7.74462447 9.44010166
2.89342885 7.82847236 24.36836436
0.96472121 7.74462447 14.90919167
2.89833621 7.74462447 19.01100909
0.94649078 7.74451820 20.36865638
2.89833621 7.74462447 13.54191908
1.02386214 7.49065389 25.89906667
2.89833621 7.74462447 8.07282907
0.96472121 9.67823947 10.80737424
2.91698940 9.69893457 22.96601551
0.96472121 9.67823947 16.27646425
2.89833621 9.67823947 17.64373650
0.92270747 9.67423503 21.73345498
2.89833621 9.67823947 12.17464649
1.75698128 9.57907596 26.48281970
2.89833621 9.67823947 6.70555648
0.96472121 11.61185447 9.44010166
2.90197310 11.64227828 24.25896540
0.96472121 11.61185447 14.90919167
2.89833621 11.61185447 19.01100909
0.94741118 11.60730553 20.36957274
2.89833621 11.61185447 13.54191908
1.08120264 11.69532214 25.75309987
2.89833621 11.61185447 8.07282907
0.96472121 13.54546947 10.80737424
2.89630282 13.60416985 22.97805517
0.96472121 13.54546947 16.27646425
2.89833621 13.54546947 17.64373650
0.92632472 13.55174985 21.71086588
2.89833621 13.54546947 12.17464649
1.60426545 13.47136283 27.28924611
2.89833621 13.54546947 6.70555648
4.83195121 0.01016447 9.44010166
6.77069895 0.02405293 24.60338499
4.83195121 0.01016447 14.90919167
6.76556621 0.01016447 19.01100909
4.84715313 0.02369019 20.36244583
6.76556621 0.01016447 13.54191908
4.74043909 0.15411747 25.86134433
6.76556621 0.01016447 8.07282907
4.83195121 1.94377947 10.80737424
6.75962042 1.94898523 23.19060561
4.83195121 1.94377947 16.27646425
6.76556621 1.94377947 17.64373650
4.86985130 1.95030767 21.73537577
6.76556621 1.94377947 12.17464649
4.18567566 1.96048993 27.29665487
6.76556621 1.94377947 6.70555648
4.83195121 3.87739447 9.44010166
6.75258871 3.86271137 24.62067210
4.83195121 3.87739447 14.90919167
6.76556621 3.87739447 19.01100909
4.84079819 3.88241584 20.37660615
6.76556621 3.87739447 13.54191908
4.71147802 3.79838805 25.86770698
6.76556621 3.87739447 8.07282907
4.83195121 5.81100947 10.80737424
6.76174244 5.76699235 23.17394793
4.83195121 5.81100947 16.27646425
6.76556621 5.81100947 17.64373650
4.84564259 5.81605435 21.75235799
6.76556621 5.81100947 12.17464649
3.98265227 5.75752120 26.88763543
6.76556621 5.81100947 6.70555648
4.83195121 7.74462447 9.44010166
6.75003479 7.72163936 24.51286058
4.83195121 7.74462447 14.90919167
6.76556621 7.74462447 19.01100909
4.84969823 7.73265462 20.36618781
6.76556621 7.74462447 13.54191908
4.76350294 7.68432740 25.80713504
6.76556621 7.74462447 8.07282907
4.83195121 9.67823947 10.80737424
6.78153694 9.66836783 23.13693902
4.83195121 9.67823947 16.27646425
6.76556621 9.67823947 17.64373650
4.88254138 9.67556366 21.69995702
6.76556621 9.67823947 12.17464649
4.06228102 9.65865010 26.80084758
6.76556621 9.67823947 6.70555648
4.83195121 11.61185447 9.44010166
6.76640663 11.62769944 24.48530047
4.83195121 11.61185447 14.90919167
6.76556621 11.61185447 19.01100909
4.84929774 11.62339027 20.36580806
6.76556621 11.61185447 13.54191908
4.76241362 11.61245049 25.74588048
6.76556621 11.61185447 8.07282907
4.83195121 13.54546947 10.80737424
6.76789041 13.58985754 23.15815884
4.83195121 13.54546947 16.27646425
6.76556621 13.54546947 17.64373650
4.87015186 13.56623572 21.71523661
6.76556621 13.54546947 12.17464649
3.79740592 13.59901700 26.50385929
6.76556621 13.54546947 6.70555648
8.69918121 0.01016447 9.44010166
10.63149481 0.01990432 24.35394624
8.69918121 0.01016447 14.90919167
10.63279621 0.01016447 19.01100909
8.68514038 0.01442833 20.36885964
10.63279621 0.01016447 13.54191908
8.78459084 0.17311222 25.89479249
10.63279621 0.01016447 8.07282907
8.69918121 1.94377947 10.80737424
10.60665358 1.94287207 23.02319677
8.69918121 1.94377947 16.27646425
10.63279621 1.94377947 17.64373650
8.65016716 1.94437131 21.73514101
10.63279621 1.94377947 12.17464649
9.35570537 1.94325399 27.37600787
10.63279621 1.94377947 6.70555648
8.69918121 3.87739447 9.44010166
10.62797532 3.86316446 24.35715365
8.69918121 3.87739447 14.90919167
10.63279621 3.87739447 19.01100909
8.68449594 3.87407716 20.36944333
10.63279621 3.87739447 13.54191908
8.77858797 3.71347853 25.89483653
10.63279621 3.87739447 8.07282907
8.69918121 5.81100947 10.80737424
10.62617767 5.77472140 23.02906822
8.69918121 5.81100947 16.27646425
10.63279621 5.81100947 17.64373650
8.66401107 5.79828799 21.73557022
10.63279621 5.81100947 12.17464649
9.79460814 5.68833042 26.45732503
10.63279621 5.81100947 6.70555648
8.69918121 7.74462447 9.44010166
10.67493556 7.75316966 24.32993298
8.69918121 7.74462447 14.90919167
10.63279621 7.74462447 19.01100909
8.68562981 7.73279864 20.37132787
10.63279621 7.74462447 13.54191908
8.76335712 7.66278847 25.75438751
10.63279621 7.74462447 8.07282907
8.69918121 9.67823947 10.80737424
10.65562539 9.67239268 23.00163921
8.69918121 9.67823947 16.27646425
10.63279621 9.67823947 17.64373650
8.68988640 9.67428902 21.71689825
10.63279621 9.67823947 12.17464649
9.66377186 9.67325786 26.41357337
10.63279621 9.67823947 6.70555648
8.69918121 11.61185447 9.44010166
10.68296532 11.59444575 24.32538542
8.69918121 11.61185447 14.90919167
10.63279621 11.61185447 19.01100909
8.68559934 11.61913925 20.37244850
10.63279621 11.61185447 13.54191908
8.76896553 11.68384605 25.74532694
10.63279621 11.61185447 8.07282907
8.69918121 13.54546947 10.80737424
10.63481892 13.57507853 23.02856516
8.69918121 13.54546947 16.27646425
10.63279621 13.54546947 17.64373650
8.67540873 13.55691833 21.73136752
10.63279621 13.54546947 12.17464649
9.79709817 13.66163828 26.44381175
10.63279621 13.54546947 6.70555648
12.56641121 0.01016447 9.44010166
14.50592775 15.46483095 24.59612360
12.56641121 0.01016447 14.90919167
14.50002621 0.01016447 19.01100909
12.57834486 0.01276650 20.37552990
14.50002621 0.01016447 13.54191908
12.47614217 15.37901185 25.85184031
14.50002621 0.01016447 8.07282907
12.56641121 1.94377947 10.80737424
14.49952873 1.94005471 23.21061672
12.56641121 1.94377947 16.27646425
14.50002621 1.94377947 17.64373650
12.59276669 1.93785704 21.76120683
14.50002621 1.94377947 12.17464649
11.55529995 1.93898890 26.49551622
14.50002621 1.94377947 6.70555648
12.56641121 3.87739447 9.44010166
14.50570052 3.87246901 24.60151299
12.56641121 3.87739447 14.90919167
14.50002621 3.87739447 19.01100909
12.57877567 3.86798844 20.37843852
14.50002621 3.87739447 13.54191908
12.47328336 3.96967710 25.85226580
14.50002621 3.87739447 8.07282907
12.56641121 5.81100947 10.80737424
14.49565020 5.77909972 23.16236222
12.56641121 5.81100947 16.27646425
14.50002621 5.81100947 17.64373650
12.58831226 5.80103558 21.73512339
14.50002621 5.81100947 12.17464649
11.96314189 5.77551665 27.33266036
14.50002621 5.81100947 6.70555648
12.56641121 7.74462447 9.44010166
14.51357002 7.68949371 24.57446237
12.56641121 7.74462447 14.90919167
14.50002621 7.74462447 19.01100909
12.58293124 7.73762803 20.37265786
14.50002621 7.74462447 13.54191908
12.50052691 7.56582742 25.83183056
14.50002621 7.74462447 8.07282907
12.56641121 9.67823947 10.80737424
14.50728995 9.66304807 23.20707393
12.56641121 9.67823947 16.27646425
14.50002621 9.67823947 17.64373650
12.62373624 9.66790036 21.73100199
14.50002621 9.67823947 12.17464649
11.91898957 9.67276317 26.57148599
14.50002621 9.67823947 6.70555648
12.56641121 11.61185447 9.44010166
14.51021868 11.64170810 24.54424161
12.56641121 11.61185447 14.90919167
14.50002621 11.61185447 19.01100909
12.58432035 11.60651615 20.37445805
14.50002621 11.61185447 13.54191908
12.51105026 11.77388971 25.82653637
14.50002621 11.61185447 8.07282907
12.56641121 13.54546947 10.80737424
14.50181503 13.56545470 23.15139339
12.56641121 13.54546947 16.27646425
14.50002621 13.54546947 17.64373650
12.59288503 13.54664573 21.72881663
14.50002621 13.54546947 12.17464649
11.96446990 13.56745545 27.32266277
14.50002621 13.54546947 6.70555648
2.11760435 1.94361349 5.43915347
2.11912587 5.80892163 5.43803589
1.48624362 9.67815811 6.23524861
2.11913701 13.54712929 5.43803724
5.98474200 1.94364690 5.43915652
5.98627466 5.80897299 5.43799693
5.35365121 9.67814650 6.23469947
5.98637412 13.54716255 5.43799151
9.85194771 1.94362540 5.43922224
9.85332321 5.80894066 5.43817410
11.40802438 9.67804054 5.43536643
9.85350373 13.54719689 5.43808907
13.71921870 1.94361689 5.43920394
13.72055630 5.80895969 5.43818969
15.27543336 9.67826113 5.43550973
13.72065607 13.54716935 5.43812431
4.30793597 1.94359183 6.22851195
4.30860980 5.81341690 6.23046662
3.67372294 9.67801053 5.43548432
4.30864136 13.54269450 6.23056249
8.17500216 1.94362633 6.22802481
8.17562277 5.81344459 6.22984905
7.54110082 9.67799336 5.43552023
8.17579030 13.54255234 6.23033078
12.04231368 1.94360529 6.22829176
12.04287969 5.81342572 6.22998862
9.22067748 9.67816321 6.23532042
12.04303360 13.54268429 6.23041343
0.44068416 1.94365742 6.22845843
0.44125203 5.81348775 6.23011295
13.08792744 9.67810443 6.23521642
0.44129147 13.54268538 6.23021966
4.45239635 9.49654231 29.14956913
6.08842908 6.16868076 31.33316477
4.96341924 6.51954247 29.51214341
5.56287346 6.33614203 30.47998356
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 147159
maximum and minimum number of plane-waves per node : 147159 147159
maximum number of plane-waves: 147159
maximum index in each direction:
IXMAX= 25 IYMAX= 25 IZMAX= 55
IXMIN= -25 IYMIN= -25 IZMIN= -55
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 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 224 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 1338284. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25774. kBytes
fftplans : 149320. kBytes
grid : 319590. kBytes
one-center: 897. kBytes
wavefun : 812703. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 51 NGZ =111
(NGX =160 NGY =160 NGZ =336)
gives a total of 288711 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1066.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1190
Maximum index for augmentation-charges 2170 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.088
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------