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 18:17:18
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 0.222 0.338 0.265- 4 1.42 57 1.42 63 1.42
2 0.097 0.343 0.721- 3 1.42 12 1.42 6 1.42
3 0.013 0.343 0.721- 2 1.42 163 1.42 165 1.42
4 0.138 0.338 0.265- 1 1.42 10 1.42 8 1.42
5 0.013 0.379 0.271- 10 1.42 157 1.42 169 1.42
6 0.138 0.302 0.716- 9 1.42 14 1.42 2 1.42
7 0.222 0.384 0.713- 12 1.42 67 1.42 55 1.42
8 0.097 0.297 0.271- 11 1.42 4 1.42 16 1.42
9 0.222 0.302 0.716- 6 1.42 69 1.42 55 1.42
10 0.097 0.379 0.271- 5 1.42 4 1.42 18 1.42
11 0.013 0.297 0.271- 8 1.42 175 1.42 157 1.42
12 0.138 0.384 0.713- 7 1.42 2 1.42 20 1.42
13 0.221 0.418 0.290- 18 1.42 73 1.42 57 1.43
14 0.097 0.263 0.698- 17 1.42 6 1.42 22 1.42
15 0.013 0.423 0.693- 20 1.42 163 1.42 179 1.42
16 0.138 0.258 0.290- 19 1.42 24 1.42 8 1.42
17 0.013 0.263 0.698- 14 1.42 165 1.42 181 1.42
18 0.138 0.418 0.290- 13 1.42 10 1.42 26 1.42
19 0.222 0.258 0.290- 16 1.42 79 1.42 63 1.42
20 0.097 0.423 0.693- 15 1.42 28 1.42 12 1.42
21 0.013 0.453 0.320- 26 1.42 185 1.42 169 1.42
22 0.138 0.228 0.668- 25 1.42 14 1.42 30 1.42
23 0.222 0.457 0.661- 28 1.42 83 1.42 67 1.43
24 0.097 0.224 0.321- 27 1.42 16 1.42 32 1.42
25 0.222 0.228 0.668- 22 1.42 69 1.42 85 1.42
26 0.097 0.453 0.320- 21 1.42 34 1.42 18 1.42
27 0.013 0.224 0.321- 24 1.42 175 1.42 191 1.42
28 0.138 0.457 0.662- 23 1.42 36 1.42 20 1.42
29 0.222 0.482 0.360- 34 1.42 73 1.42 89 1.43
30 0.097 0.200 0.627- 33 1.42 38 1.42 22 1.42
31 0.013 0.485 0.621- 36 1.42 179 1.42 195 1.42
32 0.138 0.196 0.363- 35 1.42 40 1.42 24 1.42
33 0.013 0.200 0.627- 30 1.42 197 1.42 181 1.42
34 0.138 0.482 0.360- 29 1.42 26 1.42 42 1.42
35 0.222 0.196 0.363- 32 1.42 79 1.42 95 1.42
36 0.097 0.485 0.621- 31 1.42 28 1.42 44 1.42
37 0.013 0.503 0.408- 42 1.42 185 1.42 201 1.43
38 0.138 0.180 0.578- 41 1.42 30 1.42 46 1.42
39 0.222 0.507 0.572- 44 1.42 99 1.43 83 1.43
40 0.097 0.177 0.413- 43 1.42 48 1.42 32 1.42
41 0.222 0.180 0.578- 38 1.42 85 1.42 101 1.42
42 0.096 0.503 0.408- 37 1.42 34 1.42 50 1.43
43 0.013 0.177 0.413- 40 1.42 207 1.42 191 1.42
44 0.138 0.506 0.572- 39 1.42 52 1.42 36 1.42
45 0.221 0.517 0.462- 50 1.41 99 1.43 89 1.43
46 0.097 0.169 0.524- 49 1.42 48 1.42 38 1.42
47 0.013 0.517 0.518- 52 1.41 195 1.42 201 1.42
48 0.138 0.168 0.468- 51 1.42 40 1.42 46 1.42
49 0.013 0.169 0.524- 46 1.42 197 1.42 207 1.42
50 0.138 0.516 0.462- 45 1.41 52 1.43 42 1.43
51 0.222 0.168 0.468- 48 1.42 95 1.42 101 1.42
52 0.096 0.517 0.518- 47 1.41 44 1.42 50 1.43
53 0.472 0.338 0.265- 56 1.42 109 1.42 115 1.42
54 0.347 0.343 0.721- 55 1.42 64 1.42 58 1.43
55 0.263 0.343 0.721- 54 1.42 9 1.42 7 1.42
56 0.388 0.338 0.265- 53 1.42 62 1.42 60 1.42
57 0.263 0.379 0.271- 62 1.42 1 1.42 13 1.43
58 0.388 0.302 0.716- 61 1.42 66 1.42 54 1.43
59 0.472 0.384 0.713- 64 1.42 119 1.42 107 1.42
60 0.347 0.297 0.271- 63 1.42 56 1.42 68 1.42
61 0.472 0.302 0.716- 58 1.42 121 1.42 107 1.42
62 0.347 0.379 0.271- 57 1.42 70 1.42 56 1.42
63 0.263 0.297 0.271- 60 1.42 19 1.42 1 1.42
64 0.388 0.384 0.713- 59 1.42 54 1.42 72 1.42
65 0.471 0.417 0.291- 70 1.42 125 1.42 109 1.42
66 0.347 0.263 0.698- 69 1.42 58 1.42 74 1.42
67 0.263 0.423 0.693- 72 1.42 7 1.42 23 1.43
68 0.388 0.258 0.290- 71 1.42 76 1.42 60 1.42
69 0.263 0.263 0.698- 66 1.42 9 1.42 25 1.42
70 0.388 0.417 0.291- 65 1.42 62 1.42 78 1.42
71 0.472 0.258 0.290- 68 1.42 131 1.42 115 1.42
72 0.347 0.422 0.693- 67 1.42 80 1.42 64 1.42
73 0.263 0.452 0.321- 78 1.42 13 1.42 29 1.42
74 0.388 0.228 0.668- 77 1.42 66 1.42 82 1.42
75 0.472 0.456 0.661- 80 1.42 135 1.42 119 1.42
76 0.347 0.224 0.321- 79 1.42 68 1.42 84 1.42
77 0.472 0.228 0.668- 74 1.42 121 1.42 137 1.42
78 0.346 0.452 0.321- 86 1.42 73 1.42 70 1.42
79 0.263 0.224 0.321- 76 1.42 19 1.42 35 1.42
80 0.388 0.457 0.661- 75 1.42 72 1.42 88 1.43
81 0.471 0.482 0.359- 125 1.41 86 1.42 141 1.43
82 0.347 0.200 0.627- 85 1.42 90 1.42 74 1.42
83 0.263 0.485 0.620- 88 1.42 23 1.42 39 1.43
84 0.388 0.196 0.363- 87 1.42 92 1.42 76 1.42
85 0.263 0.200 0.627- 82 1.42 41 1.42 25 1.42
86 0.387 0.482 0.360- 78 1.42 81 1.42 94 1.43
87 0.472 0.196 0.363- 84 1.42 131 1.42 147 1.42
88 0.347 0.485 0.620- 96 1.42 83 1.42 80 1.43
89 0.263 0.504 0.407- 94 1.41 29 1.43 45 1.43
90 0.388 0.180 0.578- 93 1.42 82 1.42 98 1.42
91 0.471 0.505 0.572- 135 1.41 96 1.41 151 1.44
92 0.347 0.177 0.413- 95 1.42 84 1.42 100 1.42
93 0.472 0.180 0.578- 90 1.42 137 1.42 153 1.42
94 0.346 0.505 0.407- 89 1.41 86 1.43 102 1.44
95 0.263 0.177 0.413- 92 1.42 51 1.42 35 1.42
96 0.388 0.506 0.572- 91 1.41 88 1.42 104 1.45
97 0.472 0.517 0.460- 102 1.43 141 1.44 151 1.46
98 0.347 0.169 0.524- 101 1.42 90 1.42 100 1.42
99 0.263 0.519 0.518- 39 1.43 45 1.43 104 1.43
100 0.388 0.168 0.468- 103 1.42 92 1.42 98 1.42
101 0.263 0.169 0.524- 98 1.42 41 1.42 51 1.42
102 0.388 0.519 0.460- 97 1.43 94 1.44 104 1.46
103 0.472 0.168 0.468- 100 1.42 147 1.42 153 1.42
104 0.347 0.522 0.519- 99 1.43 96 1.45 102 1.46
105 0.722 0.338 0.265- 108 1.42 161 1.42 167 1.42
106 0.597 0.343 0.722- 107 1.42 110 1.42 116 1.42
107 0.513 0.343 0.722- 106 1.42 61 1.42 59 1.42
108 0.638 0.338 0.265- 105 1.42 114 1.42 112 1.42
109 0.513 0.379 0.272- 53 1.42 114 1.42 65 1.42
110 0.638 0.302 0.716- 113 1.42 118 1.42 106 1.42
111 0.722 0.384 0.713- 116 1.42 159 1.42 171 1.42
112 0.597 0.297 0.271- 115 1.42 120 1.42 108 1.42
113 0.722 0.302 0.716- 110 1.42 173 1.42 159 1.42
114 0.597 0.379 0.272- 108 1.42 109 1.42 122 1.42
115 0.513 0.297 0.271- 112 1.42 71 1.42 53 1.42
116 0.638 0.384 0.713- 124 1.42 111 1.42 106 1.42
117 0.722 0.418 0.291- 122 1.42 161 1.42 177 1.42
118 0.597 0.263 0.698- 121 1.42 110 1.42 126 1.42
119 0.513 0.422 0.693- 124 1.42 59 1.42 75 1.42
120 0.638 0.258 0.290- 123 1.42 128 1.42 112 1.42
121 0.513 0.263 0.698- 118 1.42 61 1.42 77 1.42
122 0.638 0.418 0.291- 117 1.42 130 1.42 114 1.42
123 0.722 0.258 0.290- 120 1.42 183 1.42 167 1.42
124 0.597 0.422 0.693- 116 1.42 119 1.42 132 1.42
125 0.513 0.452 0.321- 81 1.41 65 1.42 130 1.43
126 0.638 0.228 0.668- 129 1.42 118 1.42 134 1.42
127 0.722 0.456 0.661- 132 1.42 171 1.42 187 1.43
128 0.597 0.224 0.321- 131 1.42 120 1.42 136 1.42
129 0.722 0.228 0.668- 126 1.42 173 1.42 189 1.42
130 0.597 0.453 0.321- 138 1.42 122 1.42 125 1.43
131 0.513 0.224 0.321- 128 1.42 71 1.42 87 1.42
132 0.638 0.456 0.661- 127 1.42 140 1.42 124 1.42
133 0.722 0.482 0.360- 138 1.42 177 1.42 193 1.43
134 0.597 0.200 0.627- 137 1.42 142 1.42 126 1.42
135 0.513 0.484 0.619- 91 1.41 75 1.42 140 1.43
136 0.638 0.196 0.363- 139 1.42 144 1.42 128 1.42
137 0.513 0.200 0.627- 134 1.42 93 1.42 77 1.42
138 0.639 0.482 0.359- 130 1.42 133 1.42 146 1.43
139 0.722 0.196 0.363- 136 1.42 199 1.42 183 1.42
140 0.597 0.484 0.619- 148 1.41 132 1.42 135 1.43
141 0.512 0.506 0.405- 81 1.43 146 1.44 97 1.44
142 0.638 0.180 0.578- 145 1.42 134 1.42 150 1.42
143 0.721 0.506 0.572- 148 1.41 187 1.42 203 1.45
144 0.597 0.177 0.413- 147 1.42 152 1.42 136 1.42
145 0.722 0.180 0.578- 142 1.42 189 1.42 205 1.42
146 0.597 0.507 0.404- 138 1.43 141 1.44 154 1.46
147 0.513 0.177 0.413- 144 1.42 103 1.42 87 1.42
148 0.638 0.505 0.572- 143 1.41 140 1.41 156 1.44
149 0.722 0.521 0.460- 154 1.44 193 1.44 203 1.46
150 0.597 0.169 0.524- 153 1.42 142 1.42 152 1.42
151 0.513 0.519 0.519- 156 1.42 91 1.44 97 1.46
152 0.638 0.168 0.468- 155 1.42 144 1.42 150 1.42
153 0.513 0.169 0.524- 150 1.42 93 1.42 103 1.42
154 0.637 0.520 0.460- 149 1.44 146 1.46 156 1.47
155 0.722 0.168 0.468- 152 1.42 199 1.42 205 1.42
156 0.597 0.520 0.519- 151 1.42 148 1.44 154 1.47
157 0.972 0.338 0.265- 160 1.42 5 1.42 11 1.42
158 0.847 0.343 0.721- 159 1.42 162 1.42 168 1.42
159 0.763 0.343 0.721- 158 1.42 111 1.42 113 1.42
160 0.888 0.338 0.265- 157 1.42 166 1.42 164 1.42
161 0.763 0.379 0.272- 166 1.42 105 1.42 117 1.42
162 0.888 0.302 0.716- 165 1.42 170 1.42 158 1.42
163 0.972 0.384 0.713- 168 1.42 3 1.42 15 1.42
164 0.847 0.297 0.271- 167 1.42 160 1.42 172 1.42
165 0.972 0.302 0.716- 162 1.42 17 1.42 3 1.42
166 0.847 0.379 0.272- 161 1.42 160 1.42 174 1.42
167 0.763 0.297 0.271- 164 1.42 105 1.42 123 1.42
168 0.888 0.384 0.713- 163 1.42 176 1.42 158 1.42
169 0.972 0.418 0.290- 174 1.42 21 1.42 5 1.42
170 0.847 0.263 0.698- 173 1.42 162 1.42 178 1.42
171 0.763 0.422 0.692- 176 1.42 127 1.42 111 1.42
172 0.888 0.258 0.290- 175 1.42 180 1.42 164 1.42
173 0.763 0.263 0.698- 170 1.42 113 1.42 129 1.42
174 0.888 0.418 0.291- 169 1.42 166 1.42 182 1.42
175 0.972 0.258 0.290- 172 1.42 27 1.42 11 1.42
176 0.847 0.423 0.692- 171 1.42 168 1.42 184 1.43
177 0.763 0.452 0.321- 182 1.42 133 1.42 117 1.42
178 0.888 0.228 0.668- 181 1.42 170 1.42 186 1.42
179 0.972 0.457 0.661- 184 1.42 31 1.42 15 1.42
180 0.847 0.224 0.321- 183 1.42 172 1.42 188 1.42
181 0.972 0.228 0.668- 178 1.42 17 1.42 33 1.42
182 0.847 0.452 0.321- 177 1.42 190 1.42 174 1.42
183 0.763 0.224 0.321- 180 1.42 123 1.42 139 1.42
184 0.888 0.457 0.661- 179 1.42 192 1.42 176 1.43
185 0.972 0.482 0.360- 190 1.42 21 1.42 37 1.42
186 0.847 0.200 0.627- 189 1.42 194 1.42 178 1.42
187 0.763 0.485 0.620- 143 1.42 192 1.42 127 1.43
188 0.888 0.196 0.363- 191 1.42 196 1.42 180 1.42
189 0.763 0.200 0.627- 186 1.42 145 1.42 129 1.42
190 0.888 0.482 0.360- 185 1.42 182 1.42 198 1.43
191 0.972 0.196 0.363- 188 1.42 27 1.42 43 1.42
192 0.847 0.485 0.620- 187 1.42 184 1.42 200 1.43
193 0.764 0.505 0.407- 198 1.41 133 1.43 149 1.44
194 0.888 0.180 0.578- 197 1.42 186 1.42 202 1.42
195 0.972 0.506 0.572- 200 1.42 47 1.42 31 1.42
196 0.847 0.177 0.413- 199 1.42 204 1.42 188 1.42
197 0.972 0.180 0.578- 194 1.42 33 1.42 49 1.42
198 0.847 0.504 0.408- 193 1.41 190 1.43 206 1.43
199 0.763 0.177 0.413- 196 1.42 155 1.42 139 1.42
200 0.888 0.507 0.572- 195 1.42 192 1.43 208 1.43
201 0.972 0.516 0.462- 206 1.41 47 1.42 37 1.43
202 0.847 0.169 0.524- 205 1.42 194 1.42 204 1.42
203 0.763 0.522 0.518- 208 1.43 143 1.45 149 1.46
204 0.888 0.168 0.468- 207 1.42 196 1.42 202 1.42
205 0.763 0.169 0.524- 202 1.42 145 1.42 155 1.42
206 0.888 0.517 0.462- 201 1.41 208 1.43 198 1.43
207 0.972 0.168 0.468- 204 1.42 43 1.42 49 1.42
208 0.847 0.519 0.518- 206 1.43 200 1.43 203 1.43
209 0.460 0.593 0.420- 219 2.58 217 2.60 211 2.63 215 2.63 216 2.64 210 2.73
210 0.379 0.609 0.524- 212 2.48 211 2.53 213 2.61 220 2.62 209 2.73 217 2.76
211 0.383 0.667 0.441- 212 2.50 220 2.51 210 2.53 223 2.62 209 2.63 218 2.63 219 2.63 214 2.67
212 0.315 0.682 0.539- 210 2.48 211 2.50 220 2.54 214 2.57 224 2.62 213 2.65
213 0.400 0.648 0.629- 225 2.51 220 2.54 221 2.56 210 2.61 212 2.65
214 0.309 0.744 0.459- 226 2.50 224 2.50 223 2.54 212 2.57 222 2.62 211 2.67
215 0.529 0.632 0.328- 218 2.49 219 2.53 228 2.54 209 2.63 216 2.70
216 0.615 0.594 0.416- 219 2.56 217 2.59 229 2.60 209 2.64 227 2.69 215 2.70
217 0.541 0.605 0.518- 221 2.55 216 2.59 209 2.60 219 2.62 220 2.65 230 2.70 210 2.76 227 2.88
218 0.458 0.703 0.349- 215 2.49 228 2.55 219 2.55 232 2.56 223 2.56 222 2.58 211 2.63
219 0.538 0.666 0.433- 215 2.53 218 2.55 216 2.56 228 2.56 209 2.58 220 2.61 217 2.62 211 2.63
230 2.63 229 2.65 233 2.72 223 2.72
220 0.464 0.681 0.535- 211 2.51 213 2.54 212 2.54 225 2.55 221 2.55 219 2.61 223 2.61 210 2.62
224 2.65 217 2.65 234 2.73 230 2.75
221 0.550 0.648 0.618- 217 2.55 220 2.55 230 2.56 235 2.56 225 2.56 231 2.56 213 2.56
222 0.383 0.777 0.365- 223 2.51 232 2.56 226 2.58 218 2.58 214 2.62
223 0.458 0.743 0.452- 222 2.51 224 2.52 214 2.54 226 2.54 218 2.56 232 2.58 234 2.61 220 2.61
211 2.62 236 2.64 219 2.72 233 2.74
224 0.391 0.758 0.552- 214 2.50 226 2.52 223 2.52 225 2.61 234 2.62 212 2.62 237 2.62 220 2.65
225 0.475 0.720 0.637- 213 2.51 220 2.55 221 2.56 235 2.57 238 2.58 234 2.59 224 2.61
226 0.384 0.816 0.469- 214 2.50 224 2.52 223 2.54 222 2.58 237 2.62 236 2.63
227 0.710 0.610 0.512- 239 2.46 229 2.54 230 2.60 231 2.64 216 2.69 217 2.88
228 0.608 0.703 0.343- 215 2.54 218 2.55 233 2.55 240 2.56 219 2.56 232 2.56 229 2.61
229 0.693 0.668 0.429- 239 2.49 230 2.52 227 2.54 216 2.60 228 2.61 233 2.62 219 2.65 241 2.68
230 0.626 0.681 0.529- 229 2.52 239 2.53 231 2.53 221 2.56 235 2.56 227 2.60 233 2.62 242 2.62
219 2.63 217 2.70 234 2.75 220 2.75
231 0.701 0.650 0.619- 235 2.50 230 2.53 221 2.56 227 2.64 239 2.68
232 0.533 0.777 0.361- 222 2.56 218 2.56 240 2.56 228 2.56 233 2.58 223 2.58 236 2.60
233 0.619 0.743 0.446- 240 2.52 242 2.52 241 2.55 243 2.55 228 2.55 232 2.58 234 2.60 230 2.62
229 2.62 236 2.65 219 2.72 223 2.74
234 0.545 0.759 0.547- 238 2.52 236 2.52 237 2.53 244 2.54 235 2.59 225 2.59 233 2.60 223 2.61
224 2.62 242 2.63 220 2.73 230 2.75
235 0.626 0.721 0.632- 231 2.50 230 2.56 221 2.56 238 2.57 225 2.57 234 2.59 242 2.62
236 0.539 0.817 0.465- 237 2.51 244 2.51 234 2.52 232 2.60 226 2.63 243 2.64 223 2.64 233 2.65
237 0.472 0.831 0.565- 244 2.50 236 2.51 234 2.53 238 2.58 226 2.62 224 2.62
238 0.551 0.794 0.651- 234 2.52 235 2.57 237 2.58 225 2.58 244 2.59
239 0.774 0.683 0.521- 227 2.46 229 2.49 230 2.53 241 2.58 242 2.61 231 2.68
240 0.683 0.777 0.353- 233 2.52 228 2.56 232 2.56 241 2.59 243 2.60
241 0.769 0.746 0.441- 243 2.50 242 2.50 233 2.55 239 2.58 240 2.59 229 2.68
242 0.699 0.757 0.540- 241 2.50 243 2.51 233 2.52 239 2.61 235 2.62 230 2.62 234 2.63 244 2.65
243 0.694 0.816 0.459- 241 2.50 242 2.51 233 2.55 244 2.59 240 2.60 236 2.64
244 0.619 0.832 0.559- 237 2.50 236 2.51 234 2.54 238 2.59 243 2.59 242 2.65
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)
0.221575250 0.337914470 0.264640510
0.096656160 0.343494300 0.720817870
0.013160840 0.343494280 0.720769400
0.138041450 0.337939930 0.264651710
0.013030270 0.378858530 0.271454000
0.138140750 0.302395550 0.715845710
0.221646620 0.384236140 0.712820340
0.096601490 0.296951870 0.270887080
0.221626670 0.302329940 0.715923670
0.096570560 0.378862380 0.271354310
0.013126720 0.296939940 0.270906800
0.138076920 0.384296390 0.712844620
0.221437510 0.417630700 0.290431780
0.096726260 0.263337570 0.697874220
0.013083690 0.422859690 0.692753360
0.138141970 0.258185990 0.290076950
0.013182880 0.263340150 0.697882150
0.137977960 0.417694940 0.290283200
0.221675880 0.258168770 0.290055640
0.096664790 0.422858160 0.692807640
0.013007800 0.452565470 0.320494490
0.138225260 0.228480400 0.667865550
0.221720160 0.457042120 0.661195770
0.096716780 0.223961200 0.321395660
0.221690370 0.228450050 0.667884560
0.096565310 0.452572840 0.320393250
0.013199260 0.223936850 0.321398780
0.138146270 0.457120720 0.661510180
0.221531000 0.481800880 0.360210080
0.096765480 0.200003510 0.627144600
0.013046900 0.485415140 0.620623720
0.138236540 0.196393820 0.363238910
0.013255930 0.200000830 0.627162000
0.137989080 0.481712760 0.360097230
0.221693860 0.196404980 0.363256640
0.096661720 0.485403140 0.620659330
0.013216210 0.503495790 0.407893840
0.138239800 0.179673370 0.578266270
0.221555700 0.506648960 0.571962480
0.096783160 0.177346440 0.413119850
0.221774540 0.179674260 0.578282580
0.096493020 0.503451530 0.407859510
0.013246240 0.177345820 0.413118470
0.138094850 0.506021650 0.571943100
0.221300270 0.516827650 0.461504290
0.096757770 0.168684170 0.524062010
0.013282230 0.516681440 0.517699920
0.138259340 0.167907120 0.467845250
0.013293820 0.168688880 0.524066670
0.138210930 0.515846640 0.461529910
0.221769810 0.167905860 0.467850440
0.096462210 0.516635550 0.517695510
0.471679070 0.337858190 0.264780400
0.346567230 0.343279410 0.721220790
0.263104090 0.343397430 0.720969450
0.388086440 0.337845390 0.264645600
0.262999680 0.378797460 0.271432760
0.388120310 0.302184070 0.716276010
0.471632150 0.383944730 0.713480970
0.346608330 0.296879780 0.270775220
0.471652850 0.302099430 0.716409390
0.346569970 0.378727400 0.271430420
0.263117300 0.296912500 0.270786680
0.388031700 0.384057250 0.713195630
0.471498330 0.417488950 0.290597420
0.346692170 0.263192230 0.698121440
0.263131390 0.422642770 0.692543630
0.388141270 0.258119490 0.290047740
0.263128920 0.263270400 0.698013000
0.388010500 0.417458930 0.290576400
0.471698240 0.258093850 0.290088650
0.346600590 0.422468060 0.692657630
0.262804230 0.452377430 0.320708460
0.388213250 0.228371480 0.668001140
0.471537890 0.456135900 0.661080030
0.346710710 0.223939980 0.321413720
0.471692790 0.228335530 0.668010350
0.346296590 0.452130690 0.320886480
0.263173870 0.223955400 0.321407200
0.388115800 0.456551480 0.661030430
0.470919310 0.481792130 0.358987470
0.346738450 0.199967640 0.627205360
0.263054190 0.485415230 0.620375780
0.388224090 0.196368720 0.363275340
0.263221400 0.199988730 0.627196160
0.387494150 0.481543720 0.359995000
0.471677870 0.196321190 0.363259980
0.346685230 0.485072360 0.620223950
0.262948980 0.504330890 0.407449760
0.388225600 0.179657870 0.578299040
0.471302100 0.505002510 0.572190740
0.346766120 0.177325340 0.413149520
0.471774680 0.179640540 0.578289660
0.346007010 0.504785710 0.406786700
0.263217350 0.177345290 0.413142420
0.388285430 0.506488090 0.572407300
0.471727960 0.517379400 0.460447980
0.346738360 0.168661260 0.524094270
0.262592910 0.519097650 0.517971740
0.388247750 0.167850040 0.467864360
0.263267350 0.168676650 0.524096900
0.387851090 0.519305780 0.460172000
0.471770710 0.167815020 0.467848430
0.346691310 0.521837570 0.518535820
0.721707220 0.337885650 0.265051100
0.596659800 0.343133930 0.721578840
0.513167040 0.343146670 0.721647210
0.638135030 0.337872030 0.265062330
0.513118300 0.378687650 0.271694220
0.638213220 0.302101010 0.716342590
0.721763680 0.384011230 0.712894360
0.596641100 0.296856730 0.271012550
0.721745630 0.302155680 0.716171470
0.596721780 0.378707380 0.271927950
0.513203060 0.296849090 0.270915080
0.638161110 0.383932140 0.713264070
0.721738770 0.417522880 0.291127810
0.596740200 0.263087780 0.698231900
0.513106160 0.422218350 0.692923240
0.638164450 0.258090470 0.290149510
0.513162060 0.263106680 0.698253020
0.638271930 0.417517740 0.290995210
0.721709810 0.258108080 0.290159260
0.596686100 0.422189400 0.692768010
0.512789920 0.452415630 0.320532490
0.638254690 0.228314360 0.668017930
0.721620530 0.456406300 0.660583930
0.596701190 0.223850690 0.321403410
0.721737510 0.228324730 0.667989470
0.596994080 0.452544100 0.320691930
0.513173310 0.223870730 0.321412250
0.638235430 0.456063450 0.660725260
0.722013620 0.482075710 0.360190280
0.596764400 0.199905870 0.627220940
0.512945250 0.483673870 0.619399420
0.638229250 0.196263350 0.363228280
0.513226130 0.199927350 0.627224730
0.638606690 0.482372100 0.358836080
0.721694220 0.196277580 0.363228250
0.596865480 0.483640450 0.619162860
0.512117660 0.506404230 0.404678500
0.638239690 0.179599090 0.578302560
0.721395730 0.506494300 0.572042450
0.596770880 0.177206130 0.413115630
0.721804200 0.179608550 0.578290890
0.597006620 0.507411620 0.404122300
0.513213080 0.177233800 0.413118900
0.638380050 0.505122510 0.571822410
0.721917110 0.520749620 0.460060410
0.596750790 0.168591960 0.524092080
0.513051490 0.519400840 0.518695070
0.638248600 0.167770860 0.467848840
0.513270520 0.168614740 0.524094620
0.637416730 0.519623030 0.460016840
0.721779300 0.167792180 0.467837690
0.596560500 0.519632670 0.518649070
0.971615350 0.337939370 0.264763270
0.846709790 0.343366970 0.720827800
0.763253650 0.343266400 0.721014410
0.888109750 0.337908210 0.264842500
0.763170740 0.378752750 0.271938830
0.888233210 0.302320500 0.715865050
0.971692160 0.384276050 0.712734690
0.846657210 0.296910560 0.270930240
0.971720890 0.302386430 0.715801880
0.846673530 0.378791150 0.271807920
0.763193430 0.296898870 0.270999000
0.888113130 0.384211880 0.712637390
0.971572730 0.417672130 0.290494820
0.846791160 0.263228940 0.697992450
0.763172420 0.422398880 0.692258420
0.888163360 0.258140260 0.290077030
0.763226220 0.263164620 0.698090790
0.888136790 0.417611750 0.290794290
0.971691140 0.258159390 0.290081300
0.846637070 0.422580730 0.692276430
0.763284420 0.452293350 0.321322660
0.888266160 0.228413630 0.667900290
0.971562890 0.457117200 0.661444860
0.846733780 0.223911820 0.321399790
0.971733950 0.228460450 0.667867650
0.846740470 0.452394630 0.321080510
0.763195560 0.223880220 0.321418150
0.887978860 0.457025930 0.661006940
0.971613870 0.481718210 0.360242880
0.846783970 0.199940260 0.627187340
0.762931980 0.484972710 0.619722820
0.888247590 0.196344070 0.363225460
0.763258960 0.199918610 0.627220600
0.888059000 0.481805190 0.360486320
0.971717230 0.196373320 0.363232780
0.846622680 0.485385210 0.620170890
0.763571950 0.505323160 0.407018870
0.888255990 0.179663930 0.578256930
0.971622260 0.506056180 0.571910400
0.846780560 0.177271320 0.413098070
0.971799460 0.179669960 0.578261210
0.846580790 0.504436420 0.407645650
0.763225830 0.177226140 0.413104440
0.888123860 0.506657970 0.571858340
0.971531340 0.515952580 0.461546350
0.846769290 0.168661360 0.524053740
0.763012780 0.522076750 0.518414980
0.888273440 0.167878650 0.467824380
0.763296080 0.168624290 0.524076970
0.888433660 0.516954580 0.461558940
0.971793140 0.167912510 0.467829410
0.847085590 0.519138080 0.517897580
0.459843530 0.592557470 0.419621260
0.378631300 0.608815780 0.524333680
0.383193720 0.667054680 0.440940440
0.314872730 0.682240050 0.539158940
0.400026280 0.648149000 0.628809830
0.308923770 0.744460150 0.459314740
0.529255280 0.632309460 0.327505050
0.615160000 0.593579840 0.416475100
0.540938140 0.605027990 0.518317690
0.458121080 0.703107620 0.348624250
0.537627690 0.665777990 0.432713250
0.464270720 0.680905270 0.534664630
0.550147780 0.647537710 0.618339510
0.382654820 0.776756990 0.364607860
0.457704270 0.742959370 0.451564430
0.390918670 0.757644630 0.551956380
0.474606540 0.720128870 0.637055250
0.384399950 0.815602120 0.469160960
0.710136980 0.609694540 0.511879150
0.607750220 0.703464490 0.343292240
0.693378050 0.667665640 0.428605910
0.625830320 0.680883160 0.528851590
0.700836680 0.649604500 0.618557440
0.532899510 0.776552920 0.360695650
0.618963120 0.743127030 0.445678730
0.544713510 0.759000010 0.546799470
0.625713210 0.720615920 0.631643050
0.538905680 0.817478460 0.464684470
0.472084620 0.831470680 0.564671310
0.551243740 0.793866210 0.650689720
0.774164280 0.682831460 0.520982670
0.683393050 0.776949750 0.353467630
0.768552780 0.745628720 0.441282880
0.699019530 0.757488680 0.540031750
0.693690720 0.816138970 0.458538310
0.618654970 0.831878170 0.558815170
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)
0.22157525 0.33791447 0.26464051
0.09665616 0.34349430 0.72081787
0.01316084 0.34349428 0.72076940
0.13804145 0.33793993 0.26465171
0.01303027 0.37885853 0.27145400
0.13814075 0.30239555 0.71584571
0.22164662 0.38423614 0.71282034
0.09660149 0.29695187 0.27088708
0.22162667 0.30232994 0.71592367
0.09657056 0.37886238 0.27135431
0.01312672 0.29693994 0.27090680
0.13807692 0.38429639 0.71284462
0.22143751 0.41763070 0.29043178
0.09672626 0.26333757 0.69787422
0.01308369 0.42285969 0.69275336
0.13814197 0.25818599 0.29007695
0.01318288 0.26334015 0.69788215
0.13797796 0.41769494 0.29028320
0.22167588 0.25816877 0.29005564
0.09666479 0.42285816 0.69280764
0.01300780 0.45256547 0.32049449
0.13822526 0.22848040 0.66786555
0.22172016 0.45704212 0.66119577
0.09671678 0.22396120 0.32139566
0.22169037 0.22845005 0.66788456
0.09656531 0.45257284 0.32039325
0.01319926 0.22393685 0.32139878
0.13814627 0.45712072 0.66151018
0.22153100 0.48180088 0.36021008
0.09676548 0.20000351 0.62714460
0.01304690 0.48541514 0.62062372
0.13823654 0.19639382 0.36323891
0.01325593 0.20000083 0.62716200
0.13798908 0.48171276 0.36009723
0.22169386 0.19640498 0.36325664
0.09666172 0.48540314 0.62065933
0.01321621 0.50349579 0.40789384
0.13823980 0.17967337 0.57826627
0.22155570 0.50664896 0.57196248
0.09678316 0.17734644 0.41311985
0.22177454 0.17967426 0.57828258
0.09649302 0.50345153 0.40785951
0.01324624 0.17734582 0.41311847
0.13809485 0.50602165 0.57194310
0.22130027 0.51682765 0.46150429
0.09675777 0.16868417 0.52406201
0.01328223 0.51668144 0.51769992
0.13825934 0.16790712 0.46784525
0.01329382 0.16868888 0.52406667
0.13821093 0.51584664 0.46152991
0.22176981 0.16790586 0.46785044
0.09646221 0.51663555 0.51769551
0.47167907 0.33785819 0.26478040
0.34656723 0.34327941 0.72122079
0.26310409 0.34339743 0.72096945
0.38808644 0.33784539 0.26464560
0.26299968 0.37879746 0.27143276
0.38812031 0.30218407 0.71627601
0.47163215 0.38394473 0.71348097
0.34660833 0.29687978 0.27077522
0.47165285 0.30209943 0.71640939
0.34656997 0.37872740 0.27143042
0.26311730 0.29691250 0.27078668
0.38803170 0.38405725 0.71319563
0.47149833 0.41748895 0.29059742
0.34669217 0.26319223 0.69812144
0.26313139 0.42264277 0.69254363
0.38814127 0.25811949 0.29004774
0.26312892 0.26327040 0.69801300
0.38801050 0.41745893 0.29057640
0.47169824 0.25809385 0.29008865
0.34660059 0.42246806 0.69265763
0.26280423 0.45237743 0.32070846
0.38821325 0.22837148 0.66800114
0.47153789 0.45613590 0.66108003
0.34671071 0.22393998 0.32141372
0.47169279 0.22833553 0.66801035
0.34629659 0.45213069 0.32088648
0.26317387 0.22395540 0.32140720
0.38811580 0.45655148 0.66103043
0.47091931 0.48179213 0.35898747
0.34673845 0.19996764 0.62720536
0.26305419 0.48541523 0.62037578
0.38822409 0.19636872 0.36327534
0.26322140 0.19998873 0.62719616
0.38749415 0.48154372 0.35999500
0.47167787 0.19632119 0.36325998
0.34668523 0.48507236 0.62022395
0.26294898 0.50433089 0.40744976
0.38822560 0.17965787 0.57829904
0.47130210 0.50500251 0.57219074
0.34676612 0.17732534 0.41314952
0.47177468 0.17964054 0.57828966
0.34600701 0.50478571 0.40678670
0.26321735 0.17734529 0.41314242
0.38828543 0.50648809 0.57240730
0.47172796 0.51737940 0.46044798
0.34673836 0.16866126 0.52409427
0.26259291 0.51909765 0.51797174
0.38824775 0.16785004 0.46786436
0.26326735 0.16867665 0.52409690
0.38785109 0.51930578 0.46017200
0.47177071 0.16781502 0.46784843
0.34669131 0.52183757 0.51853582
0.72170722 0.33788565 0.26505110
0.59665980 0.34313393 0.72157884
0.51316704 0.34314667 0.72164721
0.63813503 0.33787203 0.26506233
0.51311830 0.37868765 0.27169422
0.63821322 0.30210101 0.71634259
0.72176368 0.38401123 0.71289436
0.59664110 0.29685673 0.27101255
0.72174563 0.30215568 0.71617147
0.59672178 0.37870738 0.27192795
0.51320306 0.29684909 0.27091508
0.63816111 0.38393214 0.71326407
0.72173877 0.41752288 0.29112781
0.59674020 0.26308778 0.69823190
0.51310616 0.42221835 0.69292324
0.63816445 0.25809047 0.29014951
0.51316206 0.26310668 0.69825302
0.63827193 0.41751774 0.29099521
0.72170981 0.25810808 0.29015926
0.59668610 0.42218940 0.69276801
0.51278992 0.45241563 0.32053249
0.63825469 0.22831436 0.66801793
0.72162053 0.45640630 0.66058393
0.59670119 0.22385069 0.32140341
0.72173751 0.22832473 0.66798947
0.59699408 0.45254410 0.32069193
0.51317331 0.22387073 0.32141225
0.63823543 0.45606345 0.66072526
0.72201362 0.48207571 0.36019028
0.59676440 0.19990587 0.62722094
0.51294525 0.48367387 0.61939942
0.63822925 0.19626335 0.36322828
0.51322613 0.19992735 0.62722473
0.63860669 0.48237210 0.35883608
0.72169422 0.19627758 0.36322825
0.59686548 0.48364045 0.61916286
0.51211766 0.50640423 0.40467850
0.63823969 0.17959909 0.57830256
0.72139573 0.50649430 0.57204245
0.59677088 0.17720613 0.41311563
0.72180420 0.17960855 0.57829089
0.59700662 0.50741162 0.40412230
0.51321308 0.17723380 0.41311890
0.63838005 0.50512251 0.57182241
0.72191711 0.52074962 0.46006041
0.59675079 0.16859196 0.52409208
0.51305149 0.51940084 0.51869507
0.63824860 0.16777086 0.46784884
0.51327052 0.16861474 0.52409462
0.63741673 0.51962303 0.46001684
0.72177930 0.16779218 0.46783769
0.59656050 0.51963267 0.51864907
0.97161535 0.33793937 0.26476327
0.84670979 0.34336697 0.72082780
0.76325365 0.34326640 0.72101441
0.88810975 0.33790821 0.26484250
0.76317074 0.37875275 0.27193883
0.88823321 0.30232050 0.71586505
0.97169216 0.38427605 0.71273469
0.84665721 0.29691056 0.27093024
0.97172089 0.30238643 0.71580188
0.84667353 0.37879115 0.27180792
0.76319343 0.29689887 0.27099900
0.88811313 0.38421188 0.71263739
0.97157273 0.41767213 0.29049482
0.84679116 0.26322894 0.69799245
0.76317242 0.42239888 0.69225842
0.88816336 0.25814026 0.29007703
0.76322622 0.26316462 0.69809079
0.88813679 0.41761175 0.29079429
0.97169114 0.25815939 0.29008130
0.84663707 0.42258073 0.69227643
0.76328442 0.45229335 0.32132266
0.88826616 0.22841363 0.66790029
0.97156289 0.45711720 0.66144486
0.84673378 0.22391182 0.32139979
0.97173395 0.22846045 0.66786765
0.84674047 0.45239463 0.32108051
0.76319556 0.22388022 0.32141815
0.88797886 0.45702593 0.66100694
0.97161387 0.48171821 0.36024288
0.84678397 0.19994026 0.62718734
0.76293198 0.48497271 0.61972282
0.88824759 0.19634407 0.36322546
0.76325896 0.19991861 0.62722060
0.88805900 0.48180519 0.36048632
0.97171723 0.19637332 0.36323278
0.84662268 0.48538521 0.62017089
0.76357195 0.50532316 0.40701887
0.88825599 0.17966393 0.57825693
0.97162226 0.50605618 0.57191040
0.84678056 0.17727132 0.41309807
0.97179946 0.17966996 0.57826121
0.84658079 0.50443642 0.40764565
0.76322583 0.17722614 0.41310444
0.88812386 0.50665797 0.57185834
0.97153134 0.51595258 0.46154635
0.84676929 0.16866136 0.52405374
0.76301278 0.52207675 0.51841498
0.88827344 0.16787865 0.46782438
0.76329608 0.16862429 0.52407697
0.88843366 0.51695458 0.46155894
0.97179314 0.16791251 0.46782941
0.84708559 0.51913808 0.51789758
0.45984353 0.59255747 0.41962126
0.37863130 0.60881578 0.52433368
0.38319372 0.66705468 0.44094044
0.31487273 0.68224005 0.53915894
0.40002628 0.64814900 0.62880983
0.30892377 0.74446015 0.45931474
0.52925528 0.63230946 0.32750505
0.61516000 0.59357984 0.41647510
0.54093814 0.60502799 0.51831769
0.45812108 0.70310762 0.34862425
0.53762769 0.66577799 0.43271325
0.46427072 0.68090527 0.53466463
0.55014778 0.64753771 0.61833951
0.38265482 0.77675699 0.36460786
0.45770427 0.74295937 0.45156443
0.39091867 0.75764463 0.55195638
0.47460654 0.72012887 0.63705525
0.38439995 0.81560212 0.46916096
0.71013698 0.60969454 0.51187915
0.60775022 0.70346449 0.34329224
0.69337805 0.66766564 0.42860591
0.62583032 0.68088316 0.52885159
0.70083668 0.64960450 0.61855744
0.53289951 0.77655292 0.36069565
0.61896312 0.74312703 0.44567873
0.54471351 0.75900001 0.54679947
0.62571321 0.72061592 0.63164305
0.53890568 0.81747846 0.46468447
0.47208462 0.83147068 0.56467131
0.55124374 0.79386621 0.65068972
0.77416428 0.68283146 0.52098267
0.68339305 0.77694975 0.35346763
0.76855278 0.74562872 0.44128288
0.69901953 0.75748868 0.54003175
0.69369072 0.81613897 0.45853831
0.61865497 0.83187817 0.55881517
position of ions in cartesian coordinates (Angst):
3.76677925 10.13743410 5.82209122
1.64315472 10.30482900 15.85799314
0.22373428 10.30482840 15.85692680
2.34670465 10.13819790 5.82233762
0.22151459 11.36575590 5.97198800
2.34839275 9.07186650 15.74860562
3.76799254 11.52708420 15.68204748
1.64222533 8.90855610 5.95951576
3.76765339 9.06989820 15.75032074
1.64169952 11.36587140 5.96979482
0.22315424 8.90819820 5.95994960
2.34730764 11.52889170 15.68258164
3.76443767 12.52892100 6.38949916
1.64434642 7.90012710 15.35323284
0.22242273 12.68579070 15.24057392
2.34841349 7.74557970 6.38169290
0.22410896 7.90020450 15.35340730
2.34562532 12.53084820 6.38623040
3.76848996 7.74506310 6.38122408
1.64330143 12.68574480 15.24176808
0.22113260 13.57696410 7.05087878
2.34982942 6.85441200 14.69304210
3.76924272 13.71126360 14.54630694
1.64418526 6.71883600 7.07070452
3.76873629 6.85350150 14.69346032
1.64161027 13.57718520 7.04865150
0.22438742 6.71810550 7.07077316
2.34848659 13.71362160 14.55322396
3.76602700 14.45402640 7.92462176
1.64501316 6.00010530 13.79718120
0.22179730 14.56245420 13.65372184
2.35002118 5.89181460 7.99125602
0.22535081 6.00002490 13.79756400
2.34581436 14.45138280 7.92213906
3.76879562 5.89214940 7.99164608
1.64324924 14.56209420 13.65450526
0.22467557 15.10487370 8.97366448
2.35007660 5.39020110 12.72185794
3.76644690 15.19946880 12.58317456
1.64531372 5.32039320 9.08863670
3.77016718 5.39022780 12.72221676
1.64038134 15.10354590 8.97290922
0.22518608 5.32037460 9.08860634
2.34761245 15.18064950 12.58274820
3.76210459 15.50482950 10.15309438
1.64488209 5.06052510 11.52936422
0.22579791 15.50044320 11.38939824
2.35040878 5.03721360 10.29259550
0.22599494 5.06066640 11.52946674
2.34958581 15.47539920 10.15365802
3.77008677 5.03717580 10.29270968
1.63985757 15.49906650 11.38930122
8.01854419 10.13574570 5.82516880
5.89164291 10.29838230 15.86685738
4.47276953 10.30192290 15.86132790
6.59746948 10.13536170 5.82220320
4.47099456 11.36392380 5.97152072
6.59804527 9.06552210 15.75807222
8.01774655 11.51834190 15.69658134
5.89234161 8.90639340 5.95705484
8.01809845 9.06298290 15.76100658
5.89168949 11.36182200 5.97146924
4.47299410 8.90737500 5.95730696
6.59653890 11.52171750 15.69030386
8.01547161 12.52466850 6.39314324
5.89376689 7.89576690 15.35867168
4.47323363 12.67928310 15.23595986
6.59840159 7.74358470 6.38105028
4.47319164 7.89811200 15.35628600
6.59617850 12.52376790 6.39268080
8.01887008 7.74281550 6.38195030
5.89221003 12.67404180 15.23846786
4.46767191 13.57132290 7.05558612
6.59962525 6.85114440 14.69602508
8.01614413 13.68407700 14.54376066
5.89408207 6.71819940 7.07110184
8.01877743 6.85006590 14.69622770
5.88704203 13.56392070 7.05950256
4.47395579 6.71866200 7.07095840
6.59796860 13.69654440 14.54266946
8.00562827 14.45376390 7.89772434
5.89455365 5.99902920 13.79851792
4.47192123 14.56245690 13.64826716
6.59980953 5.89106160 7.99205748
4.47476380 5.99966190 13.79831552
6.58740055 14.44631160 7.91989000
8.01852379 5.88963570 7.99171956
5.89364891 14.55217080 13.64492690
4.47013266 15.12992670 8.96389472
6.59983520 5.38973610 12.72257888
8.01213570 15.15007530 12.58819628
5.89502404 5.31976020 9.08928944
8.02016956 5.38921620 12.72237252
5.88211917 15.14357130 8.94930740
4.47469495 5.32035870 9.08913324
6.60085231 15.19464270 12.59296060
8.01937532 15.52138200 10.12985556
5.89455212 5.05983780 11.53007394
4.46407947 15.57292950 11.39537828
6.60021175 5.03550120 10.29301592
4.47554495 5.06029950 11.53013180
6.59346853 15.57917340 10.12378400
8.02010207 5.03445060 10.29266546
5.89375227 15.65512710 11.40778804
12.26902274 10.13656950 5.83112420
10.14321660 10.29401790 15.87473448
8.72383968 10.29440010 15.87623862
10.84829551 10.13616090 5.83137126
8.72301110 11.36062950 5.97727284
10.84962474 9.06303030 15.75953698
12.26998256 11.52033690 15.68367592
10.14289870 8.90570190 5.96227610
12.26967571 9.06467040 15.75577234
10.14427026 11.36122140 5.98241490
8.72445202 8.90547270 5.96013176
10.84873887 11.51796420 15.69180954
12.26955909 12.52568640 6.40481182
10.14458340 7.89263340 15.36110180
8.72280472 12.66655050 15.24431128
10.84879565 7.74271410 6.38328922
8.72375502 7.89320040 15.36156644
10.85062281 12.52553220 6.40189462
12.26906677 7.74324240 6.38350372
10.14366370 12.66568200 15.24089622
8.71742864 13.57246890 7.05171478
10.85032973 6.84943080 14.69639446
12.26754901 13.69218900 14.53284646
10.14392023 6.71552070 7.07087502
12.26953767 6.84974190 14.69576834
10.14889936 13.57632300 7.05522246
8.72394627 6.71612190 7.07106950
10.85000231 13.68190350 14.53595572
12.27423154 14.46227130 7.92418616
10.14499480 5.99717610 13.79886068
8.72006925 14.51021610 13.62678724
10.84989725 5.88790050 7.99102216
8.72484421 5.99782050 13.79894406
10.85631373 14.47116300 7.89439376
12.26880174 5.88832740 7.99102150
10.14671316 14.50921350 13.62158292
8.70600022 15.19212690 8.90292700
10.85007473 5.38797270 12.72265632
12.26372741 15.19482900 12.58493390
10.14510496 5.31618390 9.08854386
12.27067140 5.38825650 12.72239958
10.14911254 15.22234860 8.89069060
8.72462236 5.31701400 9.08861580
10.85246085 15.15367530 12.58009302
12.27259087 15.62248860 10.12132902
10.14476343 5.05775880 11.53002576
8.72187533 15.58202520 11.41129154
10.85022620 5.03312580 10.29267448
8.72559884 5.05844220 11.53008164
10.83608441 15.58869090 10.12037048
12.27024810 5.03376540 10.29242918
10.14152850 15.58898010 11.41027954
16.51746095 10.13818110 5.82479194
14.39406643 10.30100910 15.85821160
12.97531205 10.29799200 15.86231702
15.09786575 10.13724630 5.82653500
12.97390258 11.36258250 5.98265426
15.09996457 9.06961500 15.74903110
16.51876672 11.52828150 15.68016318
14.39317257 8.90731680 5.96046528
16.51925513 9.07159290 15.74764136
14.39345001 11.36373450 5.97977424
12.97428831 8.90696610 5.96197800
15.09792321 11.52635640 15.67802258
16.51673641 12.53016390 6.39088604
14.39544972 7.89686820 15.35583390
12.97393114 12.67196640 15.22968524
15.09877712 7.74420780 6.38169466
12.97484574 7.89493860 15.35799738
15.09832543 12.52835250 6.39747438
16.51874938 7.74478170 6.38178860
14.39283019 12.67742190 15.23008146
12.97583514 13.56880050 7.06909852
15.10052472 6.85240890 14.69380638
16.51656913 13.71351600 14.55178692
14.39447426 6.71735460 7.07079538
16.51947715 6.85381350 14.69308830
14.39458799 13.57183890 7.06377122
12.97432452 6.71640660 7.07119930
15.09564062 13.71077790 14.54215268
16.51743579 14.45154630 7.92534336
14.39532749 5.99820780 13.79812148
12.96984366 14.54918130 13.63390204
15.10020903 5.89032210 7.99096012
12.97540232 5.99755830 13.79885320
15.09700300 14.45415570 7.93069904
16.51919291 5.89119960 7.99112116
14.39258556 14.56155630 13.64375958
12.98072315 15.15969480 8.95441514
15.10035183 5.38991790 12.72165246
16.51757842 15.18168540 12.58202880
14.39526952 5.31813960 9.08815754
16.52059082 5.39009880 12.72174662
14.39187343 15.13309260 8.96820430
12.97483911 5.31678420 9.08829768
15.09810562 15.19973910 12.58088348
16.51603278 15.47857740 10.15401970
14.39507793 5.05984080 11.52918228
12.97121726 15.66230250 11.40512956
15.10064848 5.03635950 10.29213636
12.97603336 5.05872870 11.52969334
15.10337222 15.50863740 10.15429668
16.52048338 5.03737530 10.29224702
14.40045503 15.57414240 11.39374676
7.81734001 17.77672410 9.23166772
6.43673210 18.26447340 11.53534096
6.51429324 20.01164040 9.70068968
5.35283641 20.46720150 11.86149668
6.80044676 19.44447000 13.83381626
5.25170409 22.33380450 10.10492428
8.99733976 18.96928380 7.20511110
10.45772000 17.80739520 9.16245220
9.19594838 18.15083970 11.40298918
7.78805836 21.09322860 7.66973350
9.13967073 19.97333970 9.51969150
7.89260224 20.42715810 11.76262186
9.35251226 19.42613130 13.60346922
6.50513194 23.30270970 8.02137292
7.78097259 22.28878110 9.93441746
6.64561739 22.72933890 12.14304036
8.06831118 21.60386610 14.01521550
6.53479915 24.46806360 10.32154112
12.07232866 18.29083620 11.26134130
10.33175374 21.10393470 7.55242928
11.78742685 20.02996920 9.42933002
10.63911544 20.42649480 11.63473498
11.91422356 19.48813500 13.60826368
9.05929167 23.29658760 7.93530430
10.52237304 22.29381090 9.80493206
9.26012967 22.77000030 12.02958834
10.63712457 21.61847760 13.89614710
9.16139656 24.52435380 10.22305834
8.02543854 24.94412040 12.42276882
9.37114358 23.81598630 14.31517384
13.16079276 20.48494380 11.46161874
11.61768185 23.30849250 7.77628786
13.06539726 22.36886160 9.70822336
11.88333201 22.72466040 11.88069850
11.79274224 24.48416910 10.08784282
10.51713449 24.95634510 12.29393374
--------------------------------------------------------------------------------------------------------
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 1334712. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32861. 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 1707
Maximum index for augmentation-charges 1828 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------