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 2024.04.07 15:01:25
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.25
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ru_pv 28Jan2005
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= 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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (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 0.224 0.335 0.264- 4 1.42 57 1.42 63 1.42
2 0.099 0.339 0.722- 3 1.42 12 1.42 6 1.42
3 0.015 0.339 0.722- 2 1.42 163 1.42 165 1.42
4 0.140 0.335 0.264- 1 1.42 10 1.42 8 1.42
5 0.015 0.376 0.271- 10 1.42 157 1.42 169 1.42
6 0.140 0.298 0.717- 9 1.42 14 1.42 2 1.42
7 0.224 0.380 0.714- 12 1.42 67 1.42 55 1.42
8 0.099 0.294 0.270- 11 1.42 4 1.42 16 1.42
9 0.224 0.298 0.717- 6 1.42 69 1.42 55 1.42
10 0.099 0.376 0.270- 5 1.42 4 1.42 18 1.42
11 0.015 0.294 0.270- 8 1.42 175 1.42 157 1.42
12 0.140 0.380 0.714- 7 1.42 2 1.42 20 1.42
13 0.223 0.415 0.290- 18 1.42 73 1.42 57 1.42
14 0.099 0.259 0.698- 17 1.42 6 1.42 22 1.42
15 0.015 0.419 0.694- 20 1.42 163 1.42 179 1.42
16 0.140 0.255 0.289- 19 1.42 24 1.42 8 1.42
17 0.015 0.259 0.698- 14 1.42 165 1.42 181 1.42
18 0.140 0.415 0.290- 13 1.42 10 1.42 26 1.42
19 0.224 0.255 0.289- 16 1.42 79 1.42 63 1.42
20 0.099 0.419 0.694- 15 1.42 28 1.42 12 1.42
21 0.015 0.449 0.320- 26 1.42 185 1.42 169 1.42
22 0.140 0.225 0.668- 25 1.42 14 1.42 30 1.42
23 0.224 0.453 0.663- 28 1.42 83 1.42 67 1.43
24 0.099 0.221 0.321- 27 1.42 16 1.42 32 1.42
25 0.224 0.225 0.668- 22 1.42 69 1.42 85 1.42
26 0.099 0.449 0.320- 21 1.42 34 1.42 18 1.42
27 0.015 0.221 0.321- 24 1.42 175 1.42 191 1.42
28 0.140 0.453 0.663- 23 1.42 36 1.42 20 1.42
29 0.224 0.478 0.360- 34 1.42 73 1.42 89 1.42
30 0.099 0.196 0.627- 33 1.42 38 1.42 22 1.42
31 0.015 0.481 0.622- 36 1.42 179 1.42 195 1.42
32 0.140 0.194 0.363- 35 1.42 40 1.42 24 1.42
33 0.015 0.196 0.627- 30 1.42 197 1.42 181 1.42
34 0.140 0.478 0.360- 29 1.42 26 1.42 42 1.42
35 0.224 0.194 0.363- 32 1.42 79 1.42 95 1.42
36 0.099 0.481 0.622- 31 1.42 28 1.42 44 1.42
37 0.015 0.499 0.409- 42 1.42 185 1.42 201 1.43
38 0.140 0.176 0.578- 41 1.42 30 1.42 46 1.42
39 0.224 0.502 0.573- 44 1.42 99 1.43 83 1.43
40 0.099 0.175 0.413- 43 1.42 48 1.42 32 1.42
41 0.224 0.176 0.578- 38 1.42 85 1.42 101 1.42
42 0.098 0.499 0.409- 37 1.42 34 1.42 50 1.43
43 0.015 0.175 0.413- 40 1.42 207 1.42 191 1.42
44 0.140 0.501 0.573- 39 1.42 52 1.42 36 1.42
45 0.223 0.512 0.462- 50 1.41 99 1.43 89 1.43
46 0.099 0.166 0.524- 49 1.42 38 1.42 48 1.42
47 0.015 0.512 0.519- 52 1.42 195 1.42 201 1.42
48 0.140 0.165 0.467- 51 1.42 40 1.42 46 1.42
49 0.015 0.166 0.524- 46 1.42 197 1.42 207 1.42
50 0.140 0.511 0.462- 45 1.41 52 1.42 42 1.43
51 0.224 0.165 0.467- 48 1.42 95 1.42 101 1.42
52 0.098 0.512 0.519- 47 1.42 44 1.42 50 1.42
53 0.474 0.335 0.264- 56 1.42 109 1.42 115 1.42
54 0.349 0.339 0.722- 55 1.42 64 1.42 58 1.42
55 0.265 0.339 0.722- 54 1.42 9 1.42 7 1.42
56 0.390 0.335 0.264- 53 1.42 62 1.42 60 1.42
57 0.265 0.376 0.271- 62 1.42 1 1.42 13 1.42
58 0.390 0.298 0.717- 61 1.42 66 1.42 54 1.42
59 0.474 0.380 0.715- 64 1.42 119 1.42 107 1.42
60 0.349 0.294 0.270- 63 1.42 56 1.42 68 1.42
61 0.474 0.298 0.717- 58 1.42 121 1.42 107 1.42
62 0.349 0.376 0.271- 57 1.42 70 1.42 56 1.42
63 0.265 0.294 0.270- 60 1.42 19 1.42 1 1.42
64 0.390 0.380 0.715- 59 1.42 54 1.42 72 1.42
65 0.473 0.415 0.290- 70 1.42 125 1.42 109 1.42
66 0.349 0.259 0.699- 69 1.42 58 1.42 74 1.42
67 0.265 0.419 0.694- 72 1.42 7 1.42 23 1.43
68 0.390 0.255 0.289- 71 1.42 76 1.42 60 1.42
69 0.265 0.259 0.699- 66 1.42 9 1.42 25 1.42
70 0.390 0.415 0.290- 65 1.42 62 1.42 78 1.42
71 0.474 0.255 0.289- 68 1.42 131 1.42 115 1.42
72 0.349 0.418 0.694- 67 1.42 80 1.42 64 1.42
73 0.265 0.449 0.320- 78 1.42 13 1.42 29 1.42
74 0.390 0.225 0.668- 77 1.42 66 1.42 82 1.42
75 0.474 0.452 0.663- 80 1.42 135 1.42 119 1.42
76 0.349 0.221 0.321- 79 1.42 68 1.42 84 1.42
77 0.474 0.225 0.668- 74 1.42 121 1.42 137 1.42
78 0.348 0.449 0.321- 86 1.42 73 1.42 70 1.42
79 0.265 0.221 0.321- 76 1.42 19 1.42 35 1.42
80 0.390 0.452 0.663- 75 1.42 72 1.42 88 1.43
81 0.473 0.478 0.359- 125 1.42 86 1.42 141 1.43
82 0.349 0.196 0.627- 85 1.42 90 1.42 74 1.42
83 0.265 0.481 0.622- 88 1.42 23 1.42 39 1.43
84 0.390 0.194 0.363- 87 1.42 92 1.42 76 1.42
85 0.265 0.196 0.627- 82 1.42 41 1.42 25 1.42
86 0.390 0.478 0.360- 78 1.42 81 1.42 94 1.43
87 0.474 0.194 0.363- 84 1.42 131 1.42 147 1.42
88 0.349 0.481 0.622- 96 1.42 83 1.42 80 1.43
89 0.265 0.500 0.408- 94 1.41 29 1.42 45 1.43
90 0.390 0.176 0.578- 93 1.42 82 1.42 98 1.42
91 0.473 0.500 0.573- 135 1.41 96 1.41 151 1.44
92 0.349 0.175 0.413- 95 1.42 100 1.42 84 1.42
93 0.474 0.176 0.578- 90 1.42 137 1.42 153 1.42
94 0.348 0.500 0.408- 89 1.41 86 1.43 102 1.44
95 0.265 0.175 0.413- 92 1.42 51 1.42 35 1.42
96 0.390 0.502 0.573- 91 1.41 88 1.42 104 1.45
97 0.474 0.512 0.462- 102 1.43 141 1.44 151 1.45
98 0.349 0.166 0.524- 101 1.42 90 1.42 100 1.42
99 0.265 0.514 0.519- 39 1.43 45 1.43 104 1.43
100 0.390 0.165 0.467- 103 1.42 92 1.42 98 1.42
101 0.265 0.166 0.524- 98 1.42 41 1.42 51 1.42
102 0.390 0.514 0.461- 97 1.43 94 1.44 104 1.45
103 0.474 0.165 0.467- 100 1.42 147 1.42 153 1.42
104 0.349 0.516 0.519- 99 1.43 96 1.45 102 1.45
105 0.724 0.335 0.264- 108 1.42 161 1.42 167 1.42
106 0.599 0.339 0.723- 107 1.42 110 1.42 116 1.42
107 0.515 0.339 0.723- 106 1.42 61 1.42 59 1.42
108 0.640 0.335 0.264- 105 1.42 114 1.42 112 1.42
109 0.515 0.376 0.271- 114 1.42 53 1.42 65 1.42
110 0.640 0.298 0.717- 113 1.42 118 1.42 106 1.42
111 0.724 0.380 0.715- 116 1.42 159 1.42 171 1.42
112 0.599 0.294 0.270- 115 1.42 120 1.42 108 1.42
113 0.724 0.298 0.717- 110 1.42 173 1.42 159 1.42
114 0.599 0.376 0.271- 109 1.42 108 1.42 122 1.42
115 0.515 0.294 0.270- 112 1.42 71 1.42 53 1.42
116 0.640 0.380 0.715- 111 1.42 124 1.42 106 1.42
117 0.724 0.415 0.290- 122 1.42 161 1.42 177 1.42
118 0.599 0.259 0.699- 121 1.42 110 1.42 126 1.42
119 0.515 0.418 0.695- 124 1.42 59 1.42 75 1.42
120 0.640 0.255 0.290- 123 1.42 128 1.42 112 1.42
121 0.515 0.259 0.699- 118 1.42 61 1.42 77 1.42
122 0.640 0.415 0.290- 117 1.42 130 1.42 114 1.42
123 0.724 0.255 0.290- 120 1.42 183 1.42 167 1.42
124 0.599 0.418 0.694- 119 1.42 116 1.42 132 1.42
125 0.515 0.449 0.320- 81 1.42 65 1.42 130 1.43
126 0.640 0.225 0.668- 129 1.42 118 1.42 134 1.42
127 0.724 0.452 0.662- 132 1.42 171 1.42 187 1.43
128 0.599 0.221 0.321- 131 1.42 120 1.42 136 1.42
129 0.724 0.225 0.668- 126 1.42 173 1.42 189 1.42
130 0.599 0.449 0.320- 138 1.42 122 1.42 125 1.43
131 0.515 0.221 0.321- 128 1.42 71 1.42 87 1.42
132 0.640 0.452 0.662- 127 1.42 140 1.42 124 1.42
133 0.724 0.478 0.360- 138 1.42 177 1.42 193 1.43
134 0.599 0.196 0.627- 137 1.42 142 1.42 126 1.42
135 0.515 0.480 0.621- 91 1.41 75 1.42 140 1.43
136 0.640 0.194 0.363- 139 1.42 144 1.42 128 1.42
137 0.515 0.196 0.627- 134 1.42 93 1.42 77 1.42
138 0.640 0.479 0.359- 130 1.42 133 1.42 146 1.43
139 0.724 0.194 0.363- 136 1.42 199 1.42 183 1.42
140 0.599 0.480 0.621- 148 1.42 132 1.42 135 1.43
141 0.514 0.502 0.406- 81 1.43 146 1.44 97 1.44
142 0.640 0.176 0.578- 145 1.42 134 1.42 150 1.42
143 0.723 0.502 0.573- 148 1.41 187 1.42 203 1.44
144 0.599 0.174 0.413- 147 1.42 152 1.42 136 1.42
145 0.724 0.176 0.578- 142 1.42 189 1.42 205 1.42
146 0.599 0.502 0.406- 138 1.43 141 1.44 154 1.45
147 0.515 0.174 0.413- 144 1.42 103 1.42 87 1.42
148 0.640 0.501 0.573- 143 1.41 140 1.42 156 1.43
149 0.724 0.515 0.461- 154 1.43 193 1.44 203 1.45
150 0.599 0.166 0.524- 153 1.42 142 1.42 152 1.42
151 0.515 0.514 0.519- 156 1.42 91 1.44 97 1.45
152 0.640 0.165 0.467- 155 1.42 144 1.42 150 1.42
153 0.515 0.166 0.524- 150 1.42 93 1.42 103 1.42
154 0.640 0.514 0.461- 149 1.43 146 1.45 156 1.46
155 0.724 0.165 0.467- 152 1.42 199 1.42 205 1.42
156 0.599 0.514 0.519- 151 1.42 148 1.43 154 1.46
157 0.974 0.335 0.264- 160 1.42 5 1.42 11 1.42
158 0.849 0.339 0.722- 159 1.42 162 1.42 168 1.42
159 0.765 0.339 0.722- 158 1.42 111 1.42 113 1.42
160 0.890 0.335 0.264- 157 1.42 166 1.42 164 1.42
161 0.765 0.376 0.271- 166 1.42 105 1.42 117 1.42
162 0.890 0.298 0.717- 165 1.42 170 1.42 158 1.42
163 0.974 0.380 0.714- 168 1.42 3 1.42 15 1.42
164 0.849 0.294 0.270- 167 1.42 160 1.42 172 1.42
165 0.974 0.298 0.717- 162 1.42 17 1.42 3 1.42
166 0.849 0.376 0.271- 161 1.42 160 1.42 174 1.42
167 0.765 0.294 0.270- 164 1.42 105 1.42 123 1.42
168 0.890 0.380 0.714- 163 1.42 176 1.42 158 1.42
169 0.974 0.415 0.290- 174 1.42 21 1.42 5 1.42
170 0.849 0.259 0.698- 173 1.42 178 1.42 162 1.42
171 0.765 0.418 0.694- 176 1.42 127 1.42 111 1.42
172 0.890 0.255 0.289- 175 1.42 180 1.42 164 1.42
173 0.765 0.259 0.699- 170 1.42 113 1.42 129 1.42
174 0.890 0.415 0.290- 169 1.42 182 1.42 166 1.42
175 0.974 0.255 0.289- 172 1.42 27 1.42 11 1.42
176 0.849 0.419 0.694- 171 1.42 168 1.42 184 1.43
177 0.765 0.449 0.321- 182 1.42 133 1.42 117 1.42
178 0.890 0.225 0.668- 181 1.42 170 1.42 186 1.42
179 0.974 0.453 0.663- 184 1.42 31 1.42 15 1.42
180 0.849 0.221 0.321- 183 1.42 172 1.42 188 1.42
181 0.974 0.225 0.668- 178 1.42 17 1.42 33 1.42
182 0.849 0.449 0.321- 177 1.42 190 1.42 174 1.42
183 0.765 0.221 0.321- 180 1.42 123 1.42 139 1.42
184 0.890 0.453 0.663- 179 1.42 192 1.42 176 1.43
185 0.974 0.478 0.360- 190 1.42 21 1.42 37 1.42
186 0.849 0.196 0.627- 189 1.42 194 1.42 178 1.42
187 0.765 0.481 0.621- 143 1.42 192 1.42 127 1.43
188 0.890 0.194 0.363- 191 1.42 196 1.42 180 1.42
189 0.765 0.196 0.627- 186 1.42 145 1.42 129 1.42
190 0.890 0.478 0.361- 185 1.42 182 1.42 198 1.42
191 0.974 0.194 0.363- 188 1.42 27 1.42 43 1.42
192 0.849 0.481 0.622- 187 1.42 184 1.42 200 1.43
193 0.765 0.501 0.408- 198 1.41 133 1.43 149 1.44
194 0.890 0.176 0.578- 197 1.42 186 1.42 202 1.42
195 0.974 0.501 0.573- 200 1.42 47 1.42 31 1.42
196 0.849 0.175 0.413- 199 1.42 204 1.42 188 1.42
197 0.974 0.176 0.578- 194 1.42 33 1.42 49 1.42
198 0.849 0.500 0.408- 193 1.41 190 1.42 206 1.43
199 0.765 0.174 0.413- 196 1.42 155 1.42 139 1.42
200 0.890 0.502 0.573- 195 1.42 192 1.43 208 1.43
201 0.974 0.511 0.462- 206 1.41 47 1.42 37 1.43
202 0.849 0.166 0.524- 205 1.42 194 1.42 204 1.42
203 0.765 0.516 0.519- 208 1.43 143 1.44 149 1.45
204 0.890 0.165 0.467- 207 1.42 196 1.42 202 1.42
205 0.765 0.166 0.524- 202 1.42 145 1.42 155 1.42
206 0.890 0.512 0.462- 201 1.41 208 1.43 198 1.43
207 0.974 0.165 0.467- 204 1.42 43 1.42 49 1.42
208 0.849 0.514 0.519- 206 1.43 200 1.43 203 1.43
209 0.450 0.612 0.424- 219 2.57 217 2.57 216 2.61 215 2.62 211 2.63 210 2.69
210 0.369 0.631 0.526- 212 2.48 211 2.52 220 2.60 213 2.60 209 2.69 217 2.74
211 0.373 0.687 0.440- 212 2.50 220 2.52 210 2.52 223 2.62 218 2.62 209 2.63 219 2.63 214 2.66
212 0.303 0.704 0.537- 210 2.48 211 2.50 220 2.54 214 2.57 224 2.63 213 2.64
213 0.387 0.673 0.628- 225 2.52 220 2.53 221 2.56 210 2.60 212 2.64
214 0.298 0.764 0.455- 224 2.50 226 2.50 223 2.54 212 2.57 222 2.61 211 2.66
215 0.521 0.649 0.331- 218 2.50 219 2.52 228 2.54 209 2.62 216 2.68
216 0.604 0.613 0.421- 219 2.55 217 2.57 209 2.61 229 2.61 227 2.67 215 2.68
217 0.530 0.628 0.521- 221 2.55 216 2.57 209 2.57 219 2.60 220 2.64 230 2.69 210 2.74 227 2.83
218 0.449 0.721 0.348- 215 2.50 219 2.55 228 2.55 223 2.56 232 2.56 222 2.57 211 2.62
219 0.527 0.686 0.434- 215 2.52 218 2.55 216 2.55 228 2.56 209 2.57 217 2.60 220 2.60 230 2.62
211 2.63 229 2.65 223 2.71 233 2.71
220 0.452 0.703 0.534- 211 2.52 213 2.53 212 2.54 225 2.55 221 2.55 210 2.60 219 2.60 223 2.61
224 2.64 217 2.64 234 2.72 230 2.74
221 0.537 0.672 0.620- 220 2.55 230 2.55 217 2.55 235 2.56 225 2.56 213 2.56 231 2.56
222 0.373 0.795 0.360- 223 2.51 232 2.56 218 2.57 226 2.58 214 2.61
223 0.447 0.763 0.448- 222 2.51 224 2.52 226 2.54 214 2.54 218 2.56 232 2.57 220 2.61 234 2.61
211 2.62 236 2.64 219 2.71 233 2.74
224 0.379 0.780 0.547- 214 2.50 226 2.51 223 2.52 225 2.60 234 2.62 212 2.63 237 2.63 220 2.64
225 0.461 0.745 0.635- 213 2.52 220 2.55 221 2.56 235 2.57 238 2.58 234 2.58 224 2.60
226 0.373 0.836 0.462- 214 2.50 224 2.51 223 2.54 222 2.58 237 2.61 236 2.63
227 0.696 0.632 0.516- 239 2.47 229 2.53 230 2.58 231 2.63 216 2.67 217 2.83
228 0.599 0.721 0.343- 215 2.54 218 2.55 233 2.55 232 2.56 219 2.56 240 2.56 229 2.60
229 0.683 0.687 0.431- 239 2.50 230 2.52 227 2.53 228 2.60 216 2.61 233 2.62 219 2.65 241 2.67
230 0.614 0.703 0.530- 229 2.52 231 2.52 239 2.53 235 2.55 221 2.55 227 2.58 233 2.61 219 2.62
242 2.62 217 2.69 234 2.74 220 2.74
231 0.688 0.674 0.621- 235 2.51 230 2.52 221 2.56 227 2.63 239 2.66
232 0.524 0.794 0.357- 222 2.56 218 2.56 228 2.56 240 2.56 233 2.57 223 2.57 236 2.59
233 0.608 0.763 0.444- 240 2.51 242 2.52 243 2.55 241 2.55 228 2.55 232 2.57 234 2.60 230 2.61
229 2.62 236 2.64 219 2.71 223 2.74
234 0.533 0.781 0.544- 238 2.51 236 2.52 237 2.53 244 2.53 235 2.58 225 2.58 233 2.60 223 2.61
224 2.62 242 2.63 220 2.72 230 2.74
235 0.612 0.745 0.630- 231 2.51 230 2.55 221 2.56 238 2.56 225 2.57 234 2.58 242 2.61
236 0.528 0.838 0.459- 237 2.51 244 2.51 234 2.52 232 2.59 226 2.63 233 2.64 223 2.64 243 2.64
237 0.460 0.854 0.557- 244 2.50 236 2.51 234 2.53 238 2.58 226 2.61 224 2.63
238 0.538 0.819 0.646- 234 2.51 235 2.56 225 2.58 237 2.58 244 2.59
239 0.762 0.705 0.523- 227 2.47 229 2.50 230 2.53 241 2.57 242 2.62 231 2.66
240 0.674 0.795 0.351- 233 2.51 228 2.56 232 2.56 241 2.59 243 2.59
241 0.758 0.765 0.441- 243 2.49 242 2.50 233 2.55 239 2.57 240 2.59 229 2.67
242 0.687 0.780 0.538- 241 2.50 243 2.51 233 2.52 235 2.61 239 2.62 230 2.62 234 2.63 244 2.64
243 0.683 0.836 0.454- 241 2.49 242 2.51 233 2.55 244 2.59 240 2.59 236 2.64
244 0.607 0.855 0.553- 237 2.50 236 2.51 234 2.53 238 2.59 243 2.59 242 2.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.223548700 0.334981360 0.263734850
0.098618030 0.339327440 0.722169920
0.015110910 0.339327390 0.722131700
0.140011500 0.335003900 0.263742690
0.015003040 0.375923150 0.270536370
0.140093770 0.298267390 0.716797820
0.223608930 0.380107250 0.714446220
0.098570230 0.294030510 0.270100100
0.223593590 0.298214420 0.716859770
0.098543510 0.375926530 0.270457300
0.015079230 0.294021250 0.270117110
0.140043510 0.380155970 0.714464870
0.223441350 0.414642470 0.289728550
0.098670310 0.259321780 0.698397990
0.015049730 0.418717890 0.694416400
0.140090170 0.255312860 0.289453570
0.015126620 0.259324050 0.698405310
0.139961710 0.414694720 0.289611290
0.223626770 0.255297030 0.289436920
0.098621980 0.418716690 0.694458360
0.014987370 0.449355740 0.320205390
0.140158160 0.224668740 0.667967970
0.223665630 0.452840540 0.662773160
0.098659340 0.221153700 0.320908200
0.223642580 0.224643140 0.667983670
0.098542260 0.449361360 0.320126560
0.015135970 0.221135030 0.320910570
0.140097140 0.452903520 0.663017930
0.223515070 0.478166140 0.360448700
0.098700010 0.196446890 0.626944350
0.015019440 0.480982320 0.621863060
0.140162830 0.193637140 0.362804970
0.015183320 0.196445860 0.626957620
0.139970960 0.478098320 0.360360770
0.223641060 0.193643400 0.362817780
0.098619550 0.480972510 0.621890590
0.015149310 0.499301740 0.408595620
0.140168340 0.176379480 0.577864610
0.223536130 0.501752600 0.572952520
0.098710210 0.174567120 0.412664670
0.223706610 0.176378230 0.577877380
0.098485840 0.499266700 0.408569060
0.015171610 0.174567310 0.412663640
0.140055430 0.501264920 0.572937230
0.223336260 0.511865510 0.462421700
0.098692500 0.165644460 0.523576030
0.015201400 0.511752320 0.518621070
0.140181490 0.165037060 0.467359610
0.015209780 0.165648780 0.523578940
0.140144680 0.511101290 0.462441310
0.223700660 0.165033840 0.467363540
0.098462800 0.511716980 0.518617650
0.473631130 0.334934500 0.263845170
0.348548960 0.339156320 0.722482490
0.265065830 0.339249450 0.722287480
0.390048850 0.334926320 0.263738510
0.264978000 0.375872700 0.270519460
0.390081190 0.298098870 0.717132860
0.473599790 0.379877450 0.714957940
0.348575290 0.293970280 0.270013140
0.473616240 0.298032560 0.717236990
0.348543220 0.375817540 0.270518360
0.265070580 0.293996870 0.270022480
0.390011350 0.379966120 0.714736800
0.473490130 0.414528080 0.289861260
0.348643800 0.259204810 0.698590660
0.265085570 0.418546120 0.694251700
0.390092340 0.255256690 0.289430040
0.265083700 0.259266770 0.698507940
0.389989880 0.414506420 0.289842900
0.473646480 0.255235720 0.289462970
0.348572470 0.418408710 0.694338510
0.264828160 0.449205640 0.320374600
0.390152330 0.224579220 0.668075190
0.473524810 0.452131010 0.662678840
0.348654750 0.221132570 0.320921190
0.473646630 0.224550440 0.668082580
0.348333070 0.449012210 0.320514210
0.265114900 0.221145750 0.320915370
0.390076070 0.452455280 0.662640490
0.473041380 0.478156590 0.359499850
0.348679260 0.196414040 0.626993140
0.265024620 0.480978270 0.621667840
0.390156110 0.193612300 0.362831960
0.265154920 0.196432260 0.626985710
0.389588950 0.477963360 0.360283160
0.473630550 0.193575440 0.362820320
0.348637790 0.480709210 0.621547050
0.264940150 0.499949830 0.408250840
0.390160890 0.176361960 0.577891140
0.473340740 0.500467780 0.573127300
0.348697420 0.174545880 0.412686970
0.473709290 0.176348210 0.577883660
0.348108080 0.500302780 0.407735480
0.265147980 0.174562250 0.412680630
0.390206880 0.501624360 0.573295790
0.473671080 0.512295270 0.461599830
0.348677780 0.165622800 0.523600690
0.264664830 0.513633220 0.518832450
0.390175860 0.164988750 0.467374070
0.265188340 0.165635920 0.523602600
0.389868810 0.513794100 0.461385030
0.473703940 0.164961350 0.467362090
0.348641970 0.515763730 0.519270960
0.723653460 0.334958290 0.264055300
0.598619100 0.339043140 0.722760640
0.515115090 0.339052010 0.722813370
0.640084910 0.334947310 0.264063270
0.515070470 0.375784480 0.270725050
0.640152230 0.298034960 0.717183540
0.723702330 0.379932000 0.714503710
0.598599440 0.293952170 0.270197810
0.723688810 0.298078760 0.717052320
0.598659210 0.375801550 0.270905690
0.515137990 0.293945090 0.270123470
0.640109950 0.379869350 0.714790290
0.723677130 0.414557860 0.290271110
0.598679930 0.259123290 0.698676460
0.515065360 0.418213280 0.694544390
0.640109090 0.255234530 0.289510110
0.515110190 0.259137100 0.698694410
0.640190680 0.414552630 0.290168050
0.723656220 0.255249140 0.289517950
0.598636330 0.418191860 0.694424660
0.514816650 0.449232230 0.320240050
0.640183040 0.224535810 0.668086970
0.723588440 0.452344810 0.662296290
0.598646580 0.221062430 0.320913070
0.723682520 0.224545100 0.668065400
0.598872980 0.449333530 0.320362710
0.515115040 0.221077500 0.320919810
0.640165780 0.452076550 0.662404040
0.723892220 0.478379490 0.360433470
0.598699090 0.196365250 0.627005710
0.514938390 0.479620130 0.620905290
0.640158840 0.193530710 0.362795690
0.515159850 0.196381520 0.627008770
0.640451960 0.478608080 0.359381570
0.723644220 0.193543120 0.362795210
0.598774040 0.479595220 0.620721930
0.514293430 0.501561970 0.406095510
0.640170780 0.176317160 0.577893500
0.723412530 0.501630510 0.573013830
0.598699710 0.174452210 0.412660700
0.723733360 0.176325930 0.577884460
0.598882920 0.502345190 0.405662570
0.515145050 0.174473910 0.412662780
0.640276650 0.500562050 0.572840930
0.723818100 0.514915890 0.461298000
0.598686340 0.165568110 0.523599050
0.515020810 0.513867330 0.519394360
0.640174860 0.164927390 0.467362000
0.515191360 0.165585900 0.523600740
0.639527510 0.514039690 0.461264110
0.723711570 0.164944520 0.467353570
0.598536400 0.514047850 0.519358450
0.973581340 0.335003320 0.263831760
0.848660560 0.339228210 0.722177460
0.765183950 0.339148170 0.722322750
0.890066000 0.334979600 0.263891360
0.765112840 0.375838480 0.270913440
0.890167490 0.298209350 0.716813180
0.973645320 0.380140430 0.714379400
0.848615260 0.293998090 0.270134460
0.973667600 0.298260960 0.716764670
0.848624590 0.375870690 0.270810970
0.765132280 0.293986730 0.270188620
0.890072410 0.380090900 0.714304260
0.973547170 0.414677310 0.289776570
0.848722800 0.259237160 0.698489840
0.765118970 0.418357520 0.694030980
0.890108320 0.255277080 0.289453750
0.765162770 0.259185110 0.698568060
0.890086000 0.414630490 0.290008390
0.973640160 0.255292280 0.289457740
0.848600770 0.418500730 0.694044780
0.765202800 0.449141320 0.320851110
0.890192080 0.224617290 0.667994900
0.973543150 0.452901760 0.662968520
0.848674770 0.221114490 0.320911210
0.973678160 0.224654250 0.667969420
0.848679050 0.449221750 0.320661940
0.765134400 0.221087550 0.320924440
0.889966530 0.452830810 0.662627480
0.973580370 0.478104410 0.360472560
0.848717140 0.196397210 0.626977660
0.764929270 0.480635010 0.621160450
0.890173400 0.193598130 0.362794280
0.765187930 0.196378430 0.627004340
0.890026330 0.478170950 0.360662640
0.973660950 0.193622320 0.362800470
0.848588890 0.480957860 0.621509960
0.765426510 0.500721900 0.407915170
0.890183580 0.176372450 0.577857190
0.973588090 0.501293090 0.572912970
0.848710960 0.174507320 0.412647270
0.973727940 0.176378310 0.577860370
0.848555070 0.500031600 0.408403140
0.765157500 0.174469980 0.412651640
0.890078370 0.501760810 0.572872030
0.973517260 0.511182870 0.462454420
0.848704030 0.165625760 0.523569090
0.764992630 0.515949540 0.519176950
0.890195100 0.165014480 0.467343040
0.765213950 0.165595420 0.523586970
0.890319030 0.511962290 0.462463930
0.973720940 0.165041880 0.467347400
0.848948630 0.513663010 0.518774580
0.450302290 0.612280130 0.423801740
0.368832480 0.630923270 0.525743680
0.372664220 0.687030120 0.440256630
0.302868400 0.704097280 0.537278600
0.386652450 0.672588460 0.628480280
0.298239200 0.764474440 0.454668120
0.520676910 0.649308150 0.330704980
0.603835670 0.613067570 0.421358980
0.529746860 0.627526410 0.521202360
0.448586110 0.720831020 0.347504020
0.527175560 0.685649650 0.433722440
0.452344720 0.703239030 0.534065140
0.536919170 0.672132480 0.619966310
0.373139620 0.794581640 0.359547480
0.447240310 0.763130640 0.448375250
0.378670220 0.779990960 0.547356470
0.461393670 0.745048110 0.634519840
0.373313670 0.835873450 0.462329920
0.696024840 0.631601050 0.516057270
0.598510270 0.721106780 0.343373730
0.682718370 0.687498370 0.430667570
0.613558740 0.703216710 0.529547280
0.687665290 0.673736440 0.620504000
0.523510310 0.794418630 0.356898640
0.608212710 0.763262810 0.443809000
0.532685310 0.781427020 0.543508400
0.612469440 0.745421450 0.630309080
0.528162280 0.837781440 0.458727330
0.459818020 0.854207330 0.557127250
0.537807990 0.818850580 0.645501230
0.762208120 0.704551220 0.523134830
0.674112190 0.794710970 0.350900870
0.757844860 0.765387720 0.440652400
0.687104240 0.779874010 0.538084600
0.683228180 0.836296780 0.454067440
0.606547280 0.854530530 0.552568050
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
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
----------------------------------------------------------------------------------------
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)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
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= 801
number of dos NEDOS = 301 number of ions NIONS = 244
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 36
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 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. 27.72 48.92 35.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
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= -0.660E-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 = 12.01101.07
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1336.0000 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 = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.98 310.31
Fermi-wavevector in a.u.,A,eV,Ry = 0.805402 1.521989 8.825723 0.648672
Thomas-Fermi vector in A = 1.913640
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 133
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 : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
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)
0.22354870 0.33498136 0.26373485
0.09861803 0.33932744 0.72216992
0.01511091 0.33932739 0.72213170
0.14001150 0.33500390 0.26374269
0.01500304 0.37592315 0.27053637
0.14009377 0.29826739 0.71679782
0.22360893 0.38010725 0.71444622
0.09857023 0.29403051 0.27010010
0.22359359 0.29821442 0.71685977
0.09854351 0.37592653 0.27045730
0.01507923 0.29402125 0.27011711
0.14004351 0.38015597 0.71446487
0.22344135 0.41464247 0.28972855
0.09867031 0.25932178 0.69839799
0.01504973 0.41871789 0.69441640
0.14009017 0.25531286 0.28945357
0.01512662 0.25932405 0.69840531
0.13996171 0.41469472 0.28961129
0.22362677 0.25529703 0.28943692
0.09862198 0.41871669 0.69445836
0.01498737 0.44935574 0.32020539
0.14015816 0.22466874 0.66796797
0.22366563 0.45284054 0.66277316
0.09865934 0.22115370 0.32090820
0.22364258 0.22464314 0.66798367
0.09854226 0.44936136 0.32012656
0.01513597 0.22113503 0.32091057
0.14009714 0.45290352 0.66301793
0.22351507 0.47816614 0.36044870
0.09870001 0.19644689 0.62694435
0.01501944 0.48098232 0.62186306
0.14016283 0.19363714 0.36280497
0.01518332 0.19644586 0.62695762
0.13997096 0.47809832 0.36036077
0.22364106 0.19364340 0.36281778
0.09861955 0.48097251 0.62189059
0.01514931 0.49930174 0.40859562
0.14016834 0.17637948 0.57786461
0.22353613 0.50175260 0.57295252
0.09871021 0.17456712 0.41266467
0.22370661 0.17637823 0.57787738
0.09848584 0.49926670 0.40856906
0.01517161 0.17456731 0.41266364
0.14005543 0.50126492 0.57293723
0.22333626 0.51186551 0.46242170
0.09869250 0.16564446 0.52357603
0.01520140 0.51175232 0.51862107
0.14018149 0.16503706 0.46735961
0.01520978 0.16564878 0.52357894
0.14014468 0.51110129 0.46244131
0.22370066 0.16503384 0.46736354
0.09846280 0.51171698 0.51861765
0.47363113 0.33493450 0.26384517
0.34854896 0.33915632 0.72248249
0.26506583 0.33924945 0.72228748
0.39004885 0.33492632 0.26373851
0.26497800 0.37587270 0.27051946
0.39008119 0.29809887 0.71713286
0.47359979 0.37987745 0.71495794
0.34857529 0.29397028 0.27001314
0.47361624 0.29803256 0.71723699
0.34854322 0.37581754 0.27051836
0.26507058 0.29399687 0.27002248
0.39001135 0.37996612 0.71473680
0.47349013 0.41452808 0.28986126
0.34864380 0.25920481 0.69859066
0.26508557 0.41854612 0.69425170
0.39009234 0.25525669 0.28943004
0.26508370 0.25926677 0.69850794
0.38998988 0.41450642 0.28984290
0.47364648 0.25523572 0.28946297
0.34857247 0.41840871 0.69433851
0.26482816 0.44920564 0.32037460
0.39015233 0.22457922 0.66807519
0.47352481 0.45213101 0.66267884
0.34865475 0.22113257 0.32092119
0.47364663 0.22455044 0.66808258
0.34833307 0.44901221 0.32051421
0.26511490 0.22114575 0.32091537
0.39007607 0.45245528 0.66264049
0.47304138 0.47815659 0.35949985
0.34867926 0.19641404 0.62699314
0.26502462 0.48097827 0.62166784
0.39015611 0.19361230 0.36283196
0.26515492 0.19643226 0.62698571
0.38958895 0.47796336 0.36028316
0.47363055 0.19357544 0.36282032
0.34863779 0.48070921 0.62154705
0.26494015 0.49994983 0.40825084
0.39016089 0.17636196 0.57789114
0.47334074 0.50046778 0.57312730
0.34869742 0.17454588 0.41268697
0.47370929 0.17634821 0.57788366
0.34810808 0.50030278 0.40773548
0.26514798 0.17456225 0.41268063
0.39020688 0.50162436 0.57329579
0.47367108 0.51229527 0.46159983
0.34867778 0.16562280 0.52360069
0.26466483 0.51363322 0.51883245
0.39017586 0.16498875 0.46737407
0.26518834 0.16563592 0.52360260
0.38986881 0.51379410 0.46138503
0.47370394 0.16496135 0.46736209
0.34864197 0.51576373 0.51927096
0.72365346 0.33495829 0.26405530
0.59861910 0.33904314 0.72276064
0.51511509 0.33905201 0.72281337
0.64008491 0.33494731 0.26406327
0.51507047 0.37578448 0.27072505
0.64015223 0.29803496 0.71718354
0.72370233 0.37993200 0.71450371
0.59859944 0.29395217 0.27019781
0.72368881 0.29807876 0.71705232
0.59865921 0.37580155 0.27090569
0.51513799 0.29394509 0.27012347
0.64010995 0.37986935 0.71479029
0.72367713 0.41455786 0.29027111
0.59867993 0.25912329 0.69867646
0.51506536 0.41821328 0.69454439
0.64010909 0.25523453 0.28951011
0.51511019 0.25913710 0.69869441
0.64019068 0.41455263 0.29016805
0.72365622 0.25524914 0.28951795
0.59863633 0.41819186 0.69442466
0.51481665 0.44923223 0.32024005
0.64018304 0.22453581 0.66808697
0.72358844 0.45234481 0.66229629
0.59864658 0.22106243 0.32091307
0.72368252 0.22454510 0.66806540
0.59887298 0.44933353 0.32036271
0.51511504 0.22107750 0.32091981
0.64016578 0.45207655 0.66240404
0.72389222 0.47837949 0.36043347
0.59869909 0.19636525 0.62700571
0.51493839 0.47962013 0.62090529
0.64015884 0.19353071 0.36279569
0.51515985 0.19638152 0.62700877
0.64045196 0.47860808 0.35938157
0.72364422 0.19354312 0.36279521
0.59877404 0.47959522 0.62072193
0.51429343 0.50156197 0.40609551
0.64017078 0.17631716 0.57789350
0.72341253 0.50163051 0.57301383
0.59869971 0.17445221 0.41266070
0.72373336 0.17632593 0.57788446
0.59888292 0.50234519 0.40566257
0.51514505 0.17447391 0.41266278
0.64027665 0.50056205 0.57284093
0.72381810 0.51491589 0.46129800
0.59868634 0.16556811 0.52359905
0.51502081 0.51386733 0.51939436
0.64017486 0.16492739 0.46736200
0.51519136 0.16558590 0.52360074
0.63952751 0.51403969 0.46126411
0.72371157 0.16494452 0.46735357
0.59853640 0.51404785 0.51935845
0.97358134 0.33500332 0.26383176
0.84866056 0.33922821 0.72217746
0.76518395 0.33914817 0.72232275
0.89006600 0.33497960 0.26389136
0.76511284 0.37583848 0.27091344
0.89016749 0.29820935 0.71681318
0.97364532 0.38014043 0.71437940
0.84861526 0.29399809 0.27013446
0.97366760 0.29826096 0.71676467
0.84862459 0.37587069 0.27081097
0.76513228 0.29398673 0.27018862
0.89007241 0.38009090 0.71430426
0.97354717 0.41467731 0.28977657
0.84872280 0.25923716 0.69848984
0.76511897 0.41835752 0.69403098
0.89010832 0.25527708 0.28945375
0.76516277 0.25918511 0.69856806
0.89008600 0.41463049 0.29000839
0.97364016 0.25529228 0.28945774
0.84860077 0.41850073 0.69404478
0.76520280 0.44914132 0.32085111
0.89019208 0.22461729 0.66799490
0.97354315 0.45290176 0.66296852
0.84867477 0.22111449 0.32091121
0.97367816 0.22465425 0.66796942
0.84867905 0.44922175 0.32066194
0.76513440 0.22108755 0.32092444
0.88996653 0.45283081 0.66262748
0.97358037 0.47810441 0.36047256
0.84871714 0.19639721 0.62697766
0.76492927 0.48063501 0.62116045
0.89017340 0.19359813 0.36279428
0.76518793 0.19637843 0.62700434
0.89002633 0.47817095 0.36066264
0.97366095 0.19362232 0.36280047
0.84858889 0.48095786 0.62150996
0.76542651 0.50072190 0.40791517
0.89018358 0.17637245 0.57785719
0.97358809 0.50129309 0.57291297
0.84871096 0.17450732 0.41264727
0.97372794 0.17637831 0.57786037
0.84855507 0.50003160 0.40840314
0.76515750 0.17446998 0.41265164
0.89007837 0.50176081 0.57287203
0.97351726 0.51118287 0.46245442
0.84870403 0.16562576 0.52356909
0.76499263 0.51594954 0.51917695
0.89019510 0.16501448 0.46734304
0.76521395 0.16559542 0.52358697
0.89031903 0.51196229 0.46246393
0.97372094 0.16504188 0.46734740
0.84894863 0.51366301 0.51877458
0.45030229 0.61228013 0.42380174
0.36883248 0.63092327 0.52574368
0.37266422 0.68703012 0.44025663
0.30286840 0.70409728 0.53727860
0.38665245 0.67258846 0.62848028
0.29823920 0.76447444 0.45466812
0.52067691 0.64930815 0.33070498
0.60383567 0.61306757 0.42135898
0.52974686 0.62752641 0.52120236
0.44858611 0.72083102 0.34750402
0.52717556 0.68564965 0.43372244
0.45234472 0.70323903 0.53406514
0.53691917 0.67213248 0.61996631
0.37313962 0.79458164 0.35954748
0.44724031 0.76313064 0.44837525
0.37867022 0.77999096 0.54735647
0.46139367 0.74504811 0.63451984
0.37331367 0.83587345 0.46232992
0.69602484 0.63160105 0.51605727
0.59851027 0.72110678 0.34337373
0.68271837 0.68749837 0.43066757
0.61355874 0.70321671 0.52954728
0.68766529 0.67373644 0.62050400
0.52351031 0.79441863 0.35689864
0.60821271 0.76326281 0.44380900
0.53268531 0.78142702 0.54350840
0.61246944 0.74542145 0.63030908
0.52816228 0.83778144 0.45872733
0.45981802 0.85420733 0.55712725
0.53780799 0.81885058 0.64550123
0.76220812 0.70455122 0.52313483
0.67411219 0.79471097 0.35090087
0.75784486 0.76538772 0.44065240
0.68710424 0.77987401 0.53808460
0.68322818 0.83629678 0.45406744
0.60654728 0.85453053 0.55256805
position of ions in cartesian coordinates (Angst):
3.80032790 10.04944080 5.80216670
1.67650651 10.17982320 15.88773824
0.25688547 10.17982170 15.88689740
2.38019550 10.05011700 5.80233918
0.25505168 11.27769450 5.95180014
2.38159409 8.94802170 15.76955204
3.80135181 11.40321750 15.71781684
1.67569391 8.82091530 5.94220220
3.80109103 8.94643260 15.77091494
1.67523967 11.27779590 5.95006060
0.25634691 8.82063750 5.94257642
2.38073967 11.40467910 15.71822714
3.79850295 12.43927410 6.37402810
1.67739527 7.77965340 15.36475578
0.25584541 12.56153670 15.27716080
2.38153289 7.65938580 6.36797854
0.25715254 7.77972150 15.36491682
2.37934907 12.44084160 6.37144838
3.80165509 7.65891090 6.36761224
1.67657366 12.56150070 15.27808392
0.25478529 13.48067220 7.04451858
2.38268872 6.74006220 14.69529534
3.80231571 13.58521620 14.58100952
1.67720878 6.63461100 7.05998040
3.80192386 6.73929420 14.69564074
1.67521842 13.48084080 7.04278432
0.25731149 6.63405090 7.06003254
2.38165138 13.58710560 14.58639446
3.79975619 14.34498420 7.92987140
1.67790017 5.89340670 13.79277570
0.25533048 14.42946960 13.68098732
2.38276811 5.80911420 7.98170934
0.25811644 5.89337580 13.79306764
2.37950632 14.34294960 7.92793694
3.80189802 5.80930200 7.98199116
1.67653235 14.42917530 13.68159298
0.25753827 14.97905220 8.98910364
2.38286178 5.29138440 12.71302142
3.80011421 15.05257800 12.60495544
1.67807357 5.23701360 9.07862274
3.80301237 5.29134690 12.71330236
1.67425928 14.97800100 8.98851932
0.25791737 5.23701930 9.07860008
2.38094231 15.03794760 12.60461906
3.79671642 15.35596530 10.17327740
1.67777250 4.96933380 11.51867266
0.25842380 15.35256960 11.40966354
2.38308533 4.95111180 10.28191142
0.25856626 4.96946340 11.51873668
2.38245956 15.33303870 10.17370882
3.80291122 4.95101520 10.28199788
1.67386760 15.35150940 11.40958830
8.05172921 10.04803500 5.80459374
5.92533232 10.17468960 15.89461478
4.50611911 10.17748350 15.89032456
6.63083045 10.04778960 5.80224722
4.50462600 11.27618100 5.95142812
6.63138023 8.94296610 15.77692292
8.05119643 11.39632350 15.72907468
5.92577993 8.81910840 5.94028908
8.05147608 8.94097680 15.77921378
5.92523474 11.27452620 5.95140392
4.50619986 8.81990610 5.94049456
6.63019295 11.39898360 15.72420960
8.04933221 12.43584240 6.37694772
5.92694460 7.77614430 15.36899452
4.50645469 12.55638360 15.27353740
6.63156978 7.65770070 6.36746088
4.50642290 7.77800310 15.36717468
6.62982796 12.43519260 6.37654380
8.05199016 7.65707160 6.36818534
5.92573199 12.55226130 15.27544722
4.50207872 13.47616920 7.04824120
6.63258961 6.73737660 14.69765418
8.04992177 13.56393030 14.57893448
5.92713075 6.63397710 7.06026618
8.05199271 6.73651320 14.69781676
5.92166219 13.47036630 7.05131262
4.50695330 6.63437250 7.06013814
6.63129319 13.57365840 14.57809078
8.04170346 14.34469770 7.90899670
5.92754742 5.89242120 13.79384908
4.50541854 14.42934810 13.67669248
6.63265387 5.80836900 7.98230312
4.50763364 5.89296780 13.79368562
6.62301215 14.33890080 7.92622952
8.05171935 5.80726320 7.98204704
5.92684243 14.42127630 13.67403510
4.50398255 14.99849490 8.98151848
6.63273513 5.29085880 12.71360508
8.04679258 15.01403340 12.60880060
5.92785614 5.23637640 9.07911334
8.05305793 5.29044630 12.71344052
5.91783736 15.00908340 8.97018056
4.50751566 5.23686750 9.07897386
6.63351696 15.04873080 12.61250738
8.05240836 15.36885810 10.15519626
5.92752226 4.96868400 11.51921518
4.49930211 15.40899660 11.41431390
6.63298962 4.94966250 10.28222954
4.50820178 4.96907760 11.51925720
6.62776977 15.41382300 10.15047066
8.05296698 4.94884050 10.28196598
5.92691349 15.47291190 11.42396112
12.30210882 10.04874870 5.80921660
10.17652470 10.17129420 15.90073408
8.75695653 10.17156030 15.90189414
10.88144347 10.04841930 5.80939194
8.75619799 11.27353440 5.95595110
10.88258791 8.94104880 15.77803788
12.30293961 11.39796000 15.71908162
10.17619048 8.81856510 5.94435182
12.30270977 8.94236280 15.77515104
10.17720657 11.27404650 5.95992518
8.75734583 8.81835270 5.94271634
10.88186915 11.39608050 15.72538638
12.30251121 12.43673580 6.38596442
10.17755881 7.77369870 15.37088212
8.75611112 12.54639840 15.27997658
10.88185453 7.65703590 6.36922242
8.75687323 7.77411300 15.37127702
10.88324156 12.43657890 6.38369710
12.30215574 7.65747420 6.36939490
10.17681761 12.54575580 15.27734252
8.75188305 13.47696690 7.04528110
10.88311168 6.73607430 14.69791334
12.30100348 13.57034430 14.57051838
10.17699186 6.63187290 7.06008754
12.30260284 6.73635300 14.69743880
10.18084066 13.48000590 7.04797962
8.75695568 6.63232500 7.06023582
10.88281826 13.56229650 14.57288888
12.30616774 14.35138470 7.92953634
10.17788453 5.89095750 13.79412562
8.75395263 14.38860390 13.65991638
10.88270028 5.80592130 7.98150518
8.75771745 5.89144560 13.79419294
10.88768332 14.35824240 7.90639454
12.30195174 5.80629360 7.98149462
10.17915868 14.38785660 13.65588246
8.74298831 15.04685910 8.93410122
10.88290326 5.28951480 12.71365700
12.29801301 15.04891530 12.60630426
10.17789507 5.23356630 9.07853540
12.30346712 5.28977790 12.71345812
10.18100964 15.07035570 8.92457654
8.75746585 5.23421730 9.07858116
10.88470305 15.01686150 12.60250046
12.30490770 15.44747670 10.14855600
10.17766778 4.96704330 11.51917910
8.75535377 15.41601990 11.42667592
10.88297262 4.94782170 10.28196400
8.75825312 4.96757700 11.51921628
10.87196767 15.42119070 10.14781042
12.30309669 4.94833560 10.28177854
10.17511880 15.42143550 11.42588590
16.55088278 10.05009960 5.80429872
14.42722952 10.17684630 15.88790412
13.00812715 10.17444510 15.89110050
15.13112200 10.04938800 5.80560992
13.00691828 11.27515440 5.96009568
15.13284733 8.94628050 15.76988996
16.55197044 11.40421290 15.71634680
14.42645942 8.81994270 5.94295812
16.55234920 8.94782880 15.76882274
14.42661803 11.27612070 5.95784134
13.00724876 8.81960190 5.94414964
15.13123097 11.40272700 15.71469372
16.55030189 12.44031930 6.37508454
14.42828760 7.77711480 15.36677648
13.00702249 12.55072560 15.26868156
15.13184144 7.65831240 6.36798250
13.00776709 7.77555330 15.36849732
15.13146200 12.43891470 6.38018458
16.55188272 7.65876840 6.36807028
14.42621309 12.55502190 15.26898516
13.00844760 13.47423960 7.05872442
15.13326536 6.73851870 14.69588780
16.55023355 13.58705280 14.58530744
14.42747109 6.63343470 7.06004662
16.55252872 6.73962750 14.69532724
14.42754385 13.47665250 7.05456268
13.00728480 6.63262650 7.06033768
15.12943101 13.58492430 14.57780456
16.55086629 14.34313230 7.93039632
14.42819138 5.89191630 13.79350852
13.00379759 14.41905030 13.66552990
15.13294780 5.80794390 7.98147416
13.00819481 5.89135290 13.79409548
15.13044761 14.34512850 7.93457808
16.55223615 5.80866960 7.98161034
14.42601113 14.42873580 13.67321912
13.01225067 15.02165700 8.97413374
15.13312086 5.29117350 12.71285818
16.55099753 15.03879270 12.60408534
14.42808632 5.23521960 9.07823994
16.55337498 5.29134930 12.71292814
14.42543619 15.00094800 8.98486908
13.00767750 5.23409940 9.07833608
15.13133229 15.05282430 12.60318466
16.54979342 15.33548610 10.17399724
14.42796851 4.96877280 11.51851998
13.00487471 15.47848620 11.42189290
15.13331670 4.95043440 10.28154688
13.00863715 4.96786260 11.51891334
15.13542351 15.35886870 10.17420646
16.55325598 4.95125640 10.28164280
14.43212671 15.40989030 11.41304076
7.65513893 18.36840390 9.32363828
6.27015216 18.92769810 11.56636096
6.33529174 20.61090360 9.68564586
5.14876280 21.12291840 11.82012920
6.57309165 20.17765380 13.82656616
5.07006640 22.93423320 10.00269864
8.85150747 19.47924450 7.27550956
10.26520639 18.39202710 9.26989756
9.00569662 18.82579230 11.46645192
7.62596387 21.62493060 7.64508844
8.96198452 20.56948950 9.54189368
7.68986024 21.09717090 11.74943308
9.12762589 20.16397440 13.63925882
6.34337354 23.83744920 7.91004456
7.60308527 22.89391920 9.86425550
6.43739374 23.39972880 12.04184234
7.84369239 22.35144330 13.95943648
6.34633239 25.07620350 10.17125824
11.83242228 18.94803150 11.35325994
10.17467459 21.63320340 7.55422206
11.60621229 20.62495110 9.47468654
10.43049858 21.09650130 11.65004016
11.69030993 20.21209320 13.65108800
8.89967527 23.83255890 7.85177008
10.33961607 22.89788430 9.76379800
9.05565027 23.44281060 11.95718480
10.41198048 22.36264350 13.86679976
8.97875876 25.13344320 10.09200126
7.81690634 25.62621990 12.25679950
9.14273583 24.56551740 14.20102706
12.95753804 21.13653660 11.50896626
11.45990723 23.84132910 7.71981914
12.88336262 22.96163160 9.69435280
11.68077208 23.39622030 11.83786120
11.61487906 25.08890340 9.98948368
10.31130376 25.63591590 12.15649710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817
maximum and minimum number of plane-waves per node : 203817 203817
maximum number of plane-waves: 203817
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= -27 IYMIN= -48 IZMIN= -35
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 1334747. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32896. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3794. kBytes
wavefun : 880587. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1336.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1709
Maximum index for augmentation-charges 1827 (set IRDMAX)