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 18:17:17
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 0.223 0.336 0.264- 4 1.42 57 1.42 63 1.42
2 0.098 0.341 0.721- 3 1.42 12 1.42 6 1.42
3 0.014 0.341 0.721- 2 1.42 163 1.42 165 1.42
4 0.139 0.336 0.264- 1 1.42 10 1.42 8 1.42
5 0.014 0.377 0.271- 10 1.42 157 1.42 169 1.42
6 0.139 0.300 0.716- 9 1.42 14 1.42 2 1.42
7 0.223 0.382 0.714- 12 1.42 67 1.42 55 1.42
8 0.098 0.295 0.270- 11 1.42 4 1.42 16 1.42
9 0.223 0.300 0.716- 6 1.42 69 1.42 55 1.42
10 0.098 0.377 0.271- 5 1.42 4 1.42 18 1.42
11 0.014 0.295 0.271- 8 1.42 175 1.42 157 1.42
12 0.139 0.382 0.714- 7 1.42 2 1.42 20 1.42
13 0.222 0.416 0.290- 18 1.42 73 1.42 57 1.42
14 0.098 0.261 0.698- 17 1.42 6 1.42 22 1.42
15 0.014 0.421 0.694- 20 1.42 163 1.42 179 1.42
16 0.139 0.257 0.290- 19 1.42 24 1.42 8 1.42
17 0.014 0.261 0.698- 14 1.42 165 1.42 181 1.42
18 0.139 0.416 0.290- 13 1.42 10 1.42 26 1.42
19 0.223 0.257 0.290- 16 1.42 79 1.42 63 1.42
20 0.098 0.421 0.694- 15 1.42 28 1.42 12 1.42
21 0.014 0.451 0.320- 26 1.42 185 1.42 169 1.42
22 0.139 0.227 0.668- 25 1.42 14 1.42 30 1.42
23 0.223 0.455 0.662- 28 1.42 83 1.42 67 1.43
24 0.098 0.223 0.321- 27 1.42 16 1.42 32 1.42
25 0.223 0.227 0.668- 22 1.42 69 1.42 85 1.42
26 0.098 0.451 0.320- 21 1.42 34 1.42 18 1.42
27 0.014 0.223 0.321- 24 1.42 175 1.42 191 1.42
28 0.139 0.455 0.662- 23 1.42 36 1.42 20 1.42
29 0.223 0.480 0.360- 34 1.42 73 1.42 89 1.43
30 0.098 0.198 0.627- 33 1.42 38 1.42 22 1.42
31 0.014 0.483 0.621- 36 1.42 179 1.42 195 1.42
32 0.139 0.195 0.363- 35 1.42 40 1.42 24 1.42
33 0.014 0.198 0.627- 30 1.42 197 1.42 181 1.42
34 0.139 0.480 0.360- 29 1.42 26 1.42 42 1.42
35 0.223 0.195 0.363- 32 1.42 79 1.42 95 1.42
36 0.098 0.483 0.621- 31 1.42 28 1.42 44 1.42
37 0.014 0.501 0.408- 42 1.42 185 1.42 201 1.43
38 0.139 0.178 0.578- 41 1.42 30 1.42 46 1.42
39 0.223 0.504 0.572- 44 1.42 99 1.43 83 1.43
40 0.098 0.176 0.413- 43 1.42 48 1.42 32 1.42
41 0.223 0.178 0.578- 38 1.42 85 1.42 101 1.42
42 0.097 0.501 0.408- 37 1.42 34 1.42 50 1.43
43 0.014 0.176 0.413- 40 1.42 207 1.42 191 1.42
44 0.139 0.504 0.572- 39 1.42 52 1.42 36 1.42
45 0.222 0.514 0.462- 50 1.41 99 1.43 89 1.43
46 0.098 0.167 0.524- 49 1.42 48 1.42 38 1.42
47 0.014 0.514 0.518- 52 1.41 195 1.42 201 1.42
48 0.139 0.166 0.468- 51 1.42 40 1.42 46 1.42
49 0.014 0.167 0.524- 46 1.42 197 1.42 207 1.42
50 0.139 0.513 0.462- 45 1.41 52 1.42 42 1.43
51 0.223 0.166 0.468- 48 1.42 95 1.42 101 1.42
52 0.097 0.514 0.518- 47 1.41 44 1.42 50 1.42
53 0.473 0.336 0.264- 56 1.42 109 1.42 115 1.42
54 0.348 0.341 0.722- 55 1.42 64 1.42 58 1.42
55 0.264 0.341 0.722- 54 1.42 9 1.42 7 1.42
56 0.389 0.336 0.264- 53 1.42 62 1.42 60 1.42
57 0.264 0.377 0.271- 62 1.42 1 1.42 13 1.42
58 0.389 0.300 0.717- 61 1.42 66 1.42 54 1.42
59 0.473 0.382 0.714- 64 1.42 119 1.42 107 1.42
60 0.348 0.295 0.270- 63 1.42 56 1.42 68 1.42
61 0.473 0.300 0.717- 58 1.42 121 1.42 107 1.42
62 0.348 0.377 0.271- 57 1.42 70 1.42 56 1.42
63 0.264 0.295 0.270- 60 1.42 19 1.42 1 1.42
64 0.389 0.382 0.714- 59 1.42 54 1.42 72 1.42
65 0.472 0.416 0.290- 70 1.42 125 1.42 109 1.42
66 0.348 0.261 0.698- 69 1.42 58 1.42 74 1.42
67 0.264 0.421 0.693- 72 1.42 7 1.42 23 1.43
68 0.389 0.257 0.290- 71 1.42 76 1.42 60 1.42
69 0.264 0.261 0.698- 66 1.42 9 1.42 25 1.42
70 0.389 0.416 0.290- 65 1.42 62 1.42 78 1.42
71 0.473 0.257 0.290- 68 1.42 131 1.42 115 1.42
72 0.348 0.420 0.693- 67 1.42 80 1.42 64 1.42
73 0.264 0.451 0.321- 78 1.42 13 1.42 29 1.42
74 0.389 0.226 0.668- 77 1.42 66 1.42 82 1.42
75 0.473 0.454 0.662- 80 1.42 135 1.42 119 1.42
76 0.348 0.223 0.321- 79 1.42 68 1.42 84 1.42
77 0.473 0.226 0.668- 74 1.42 121 1.42 137 1.42
78 0.347 0.451 0.321- 86 1.42 73 1.42 70 1.42
79 0.264 0.223 0.321- 76 1.42 19 1.42 35 1.42
80 0.389 0.455 0.662- 75 1.42 72 1.42 88 1.43
81 0.472 0.480 0.359- 125 1.41 86 1.42 141 1.43
82 0.348 0.198 0.627- 85 1.42 90 1.42 74 1.42
83 0.264 0.483 0.621- 88 1.42 23 1.42 39 1.43
84 0.389 0.195 0.363- 87 1.42 92 1.42 76 1.42
85 0.264 0.198 0.627- 82 1.42 41 1.42 25 1.42
86 0.389 0.480 0.360- 78 1.42 81 1.42 94 1.43
87 0.473 0.195 0.363- 84 1.42 131 1.42 147 1.42
88 0.348 0.483 0.621- 96 1.42 83 1.42 80 1.43
89 0.264 0.502 0.408- 94 1.41 29 1.43 45 1.43
90 0.389 0.178 0.578- 93 1.42 82 1.42 98 1.42
91 0.472 0.503 0.573- 135 1.41 96 1.41 151 1.44
92 0.348 0.176 0.413- 95 1.42 84 1.42 100 1.42
93 0.473 0.178 0.578- 90 1.42 137 1.42 153 1.42
94 0.347 0.503 0.407- 89 1.41 86 1.43 102 1.44
95 0.264 0.176 0.413- 92 1.42 51 1.42 35 1.42
96 0.389 0.504 0.573- 91 1.41 88 1.42 104 1.45
97 0.473 0.515 0.461- 102 1.43 141 1.44 151 1.46
98 0.348 0.167 0.524- 101 1.42 90 1.42 100 1.42
99 0.264 0.516 0.518- 39 1.43 45 1.43 104 1.43
100 0.389 0.166 0.468- 103 1.42 92 1.42 98 1.42
101 0.264 0.167 0.524- 98 1.42 41 1.42 51 1.42
102 0.389 0.517 0.461- 97 1.43 94 1.44 104 1.46
103 0.473 0.166 0.468- 100 1.42 147 1.42 153 1.42
104 0.348 0.519 0.519- 99 1.43 96 1.45 102 1.46
105 0.723 0.336 0.265- 108 1.42 161 1.42 167 1.42
106 0.598 0.341 0.722- 107 1.42 110 1.42 116 1.42
107 0.514 0.341 0.722- 106 1.42 61 1.42 59 1.42
108 0.639 0.336 0.265- 105 1.42 114 1.42 112 1.42
109 0.514 0.377 0.271- 114 1.42 53 1.42 65 1.42
110 0.639 0.300 0.717- 113 1.42 118 1.42 106 1.42
111 0.723 0.382 0.714- 116 1.42 159 1.42 171 1.42
112 0.598 0.295 0.271- 115 1.42 120 1.42 108 1.42
113 0.723 0.300 0.717- 110 1.42 173 1.42 159 1.42
114 0.598 0.377 0.271- 109 1.42 108 1.42 122 1.42
115 0.514 0.295 0.271- 112 1.42 71 1.42 53 1.42
116 0.639 0.382 0.714- 124 1.42 111 1.42 106 1.42
117 0.723 0.416 0.291- 122 1.42 161 1.42 177 1.42
118 0.598 0.261 0.698- 121 1.42 110 1.42 126 1.42
119 0.514 0.420 0.694- 124 1.42 59 1.42 75 1.42
120 0.639 0.257 0.290- 123 1.42 128 1.42 112 1.42
121 0.514 0.261 0.698- 118 1.42 61 1.42 77 1.42
122 0.639 0.416 0.291- 117 1.42 130 1.42 114 1.42
123 0.723 0.257 0.290- 120 1.42 183 1.42 167 1.42
124 0.598 0.420 0.694- 119 1.42 116 1.42 132 1.42
125 0.514 0.451 0.320- 81 1.41 65 1.42 130 1.43
126 0.639 0.226 0.668- 129 1.42 118 1.42 134 1.42
127 0.723 0.454 0.661- 132 1.42 171 1.42 187 1.43
128 0.598 0.222 0.321- 131 1.42 120 1.42 136 1.42
129 0.723 0.226 0.668- 126 1.42 173 1.42 189 1.42
130 0.598 0.451 0.321- 138 1.42 122 1.42 125 1.43
131 0.514 0.222 0.321- 128 1.42 71 1.42 87 1.42
132 0.639 0.454 0.662- 127 1.42 140 1.42 124 1.42
133 0.723 0.480 0.360- 138 1.42 177 1.42 193 1.43
134 0.598 0.198 0.627- 137 1.42 142 1.42 126 1.42
135 0.514 0.482 0.620- 91 1.41 75 1.42 140 1.43
136 0.639 0.195 0.363- 139 1.42 144 1.42 128 1.42
137 0.514 0.198 0.627- 134 1.42 93 1.42 77 1.42
138 0.640 0.480 0.359- 130 1.42 133 1.42 146 1.43
139 0.723 0.195 0.363- 136 1.42 199 1.42 183 1.42
140 0.598 0.482 0.620- 148 1.41 132 1.42 135 1.43
141 0.513 0.504 0.405- 81 1.43 146 1.44 97 1.44
142 0.639 0.178 0.578- 145 1.42 134 1.42 150 1.42
143 0.722 0.504 0.573- 148 1.41 187 1.42 203 1.45
144 0.598 0.176 0.413- 147 1.42 152 1.42 136 1.42
145 0.723 0.178 0.578- 142 1.42 189 1.42 205 1.42
146 0.598 0.505 0.405- 138 1.43 141 1.44 154 1.45
147 0.514 0.176 0.413- 144 1.42 103 1.42 87 1.42
148 0.639 0.503 0.572- 143 1.41 140 1.41 156 1.43
149 0.723 0.518 0.461- 154 1.44 193 1.44 203 1.46
150 0.598 0.167 0.524- 153 1.42 142 1.42 152 1.42
151 0.514 0.517 0.519- 156 1.42 91 1.44 97 1.46
152 0.639 0.166 0.468- 155 1.42 144 1.42 150 1.42
153 0.514 0.167 0.524- 150 1.42 93 1.42 103 1.42
154 0.638 0.517 0.461- 149 1.44 146 1.45 156 1.46
155 0.723 0.166 0.468- 152 1.42 199 1.42 205 1.42
156 0.598 0.517 0.519- 151 1.42 148 1.43 154 1.46
157 0.973 0.336 0.264- 160 1.42 5 1.42 11 1.42
158 0.848 0.341 0.722- 159 1.42 162 1.42 168 1.42
159 0.764 0.341 0.722- 158 1.42 111 1.42 113 1.42
160 0.889 0.336 0.264- 157 1.42 166 1.42 164 1.42
161 0.764 0.377 0.271- 166 1.42 105 1.42 117 1.42
162 0.889 0.300 0.716- 165 1.42 170 1.42 158 1.42
163 0.973 0.382 0.714- 168 1.42 3 1.42 15 1.42
164 0.848 0.295 0.271- 167 1.42 160 1.42 172 1.42
165 0.973 0.300 0.716- 162 1.42 17 1.42 3 1.42
166 0.848 0.377 0.271- 161 1.42 160 1.42 174 1.42
167 0.764 0.295 0.271- 164 1.42 105 1.42 123 1.42
168 0.889 0.382 0.713- 163 1.42 176 1.42 158 1.42
169 0.973 0.416 0.290- 174 1.42 21 1.42 5 1.42
170 0.848 0.261 0.698- 173 1.42 178 1.42 162 1.42
171 0.764 0.420 0.693- 176 1.42 127 1.42 111 1.42
172 0.889 0.257 0.290- 175 1.42 180 1.42 164 1.42
173 0.764 0.261 0.698- 170 1.42 113 1.42 129 1.42
174 0.889 0.416 0.290- 169 1.42 166 1.42 182 1.42
175 0.973 0.257 0.290- 172 1.42 27 1.42 11 1.42
176 0.848 0.421 0.693- 171 1.42 168 1.42 184 1.43
177 0.764 0.451 0.321- 182 1.42 133 1.42 117 1.42
178 0.889 0.227 0.668- 181 1.42 170 1.42 186 1.42
179 0.973 0.455 0.662- 184 1.42 31 1.42 15 1.42
180 0.848 0.223 0.321- 183 1.42 172 1.42 188 1.42
181 0.973 0.227 0.668- 178 1.42 17 1.42 33 1.42
182 0.848 0.451 0.321- 177 1.42 190 1.42 174 1.42
183 0.764 0.222 0.321- 180 1.42 123 1.42 139 1.42
184 0.889 0.455 0.662- 179 1.42 192 1.42 176 1.43
185 0.973 0.480 0.360- 190 1.42 21 1.42 37 1.42
186 0.848 0.198 0.627- 189 1.42 194 1.42 178 1.42
187 0.764 0.483 0.620- 143 1.42 192 1.42 127 1.43
188 0.889 0.195 0.363- 191 1.42 196 1.42 180 1.42
189 0.764 0.198 0.627- 186 1.42 145 1.42 129 1.42
190 0.889 0.480 0.361- 185 1.42 182 1.42 198 1.43
191 0.973 0.195 0.363- 188 1.42 27 1.42 43 1.42
192 0.848 0.483 0.621- 187 1.42 184 1.42 200 1.43
193 0.764 0.503 0.407- 198 1.41 133 1.43 149 1.44
194 0.889 0.178 0.578- 197 1.42 186 1.42 202 1.42
195 0.973 0.504 0.572- 200 1.42 47 1.42 31 1.42
196 0.848 0.176 0.413- 199 1.42 204 1.42 188 1.42
197 0.973 0.178 0.578- 194 1.42 33 1.42 49 1.42
198 0.848 0.502 0.408- 193 1.41 190 1.43 206 1.43
199 0.764 0.176 0.413- 196 1.42 155 1.42 139 1.42
200 0.889 0.504 0.572- 195 1.42 192 1.43 208 1.43
201 0.973 0.514 0.462- 206 1.41 47 1.42 37 1.43
202 0.848 0.167 0.524- 205 1.42 194 1.42 204 1.42
203 0.764 0.519 0.519- 208 1.43 143 1.45 149 1.46
204 0.889 0.166 0.468- 207 1.42 196 1.42 202 1.42
205 0.764 0.167 0.524- 202 1.42 145 1.42 155 1.42
206 0.889 0.514 0.462- 201 1.41 208 1.43 198 1.43
207 0.973 0.166 0.468- 204 1.42 43 1.42 49 1.42
208 0.848 0.516 0.518- 206 1.43 200 1.43 203 1.43
209 0.455 0.602 0.422- 219 2.57 217 2.59 215 2.62 216 2.63 211 2.63 210 2.71
210 0.374 0.620 0.525- 212 2.48 211 2.53 213 2.60 220 2.61 209 2.71 217 2.75
211 0.378 0.677 0.441- 212 2.49 220 2.52 210 2.53 223 2.62 218 2.62 209 2.63 219 2.63 214 2.67
212 0.309 0.693 0.538- 210 2.48 211 2.49 220 2.54 214 2.57 224 2.62 213 2.64
213 0.393 0.660 0.629- 225 2.52 220 2.54 221 2.56 210 2.60 212 2.64
214 0.304 0.754 0.457- 226 2.50 224 2.50 223 2.54 212 2.57 222 2.61 211 2.67
215 0.525 0.641 0.329- 218 2.49 219 2.52 228 2.54 209 2.62 216 2.69
216 0.609 0.603 0.419- 219 2.56 217 2.58 229 2.61 209 2.63 227 2.68 215 2.69
217 0.535 0.616 0.520- 221 2.55 216 2.58 209 2.59 219 2.61 220 2.64 230 2.70 210 2.75 227 2.86
218 0.453 0.712 0.348- 215 2.49 228 2.55 219 2.55 232 2.56 223 2.56 222 2.57 211 2.62
219 0.532 0.676 0.433- 215 2.52 218 2.55 216 2.56 228 2.56 209 2.57 220 2.60 217 2.61 230 2.63
211 2.63 229 2.65 223 2.71 233 2.72
220 0.458 0.692 0.534- 211 2.52 213 2.54 212 2.54 225 2.55 221 2.55 219 2.60 210 2.61 223 2.61
224 2.64 217 2.64 234 2.72 230 2.75
221 0.544 0.660 0.619- 217 2.55 220 2.55 230 2.55 235 2.56 225 2.56 213 2.56 231 2.56
222 0.378 0.786 0.362- 223 2.51 232 2.56 218 2.57 226 2.58 214 2.61
223 0.452 0.753 0.450- 222 2.51 224 2.52 214 2.54 226 2.54 218 2.56 232 2.57 234 2.61 220 2.61
211 2.62 236 2.64 219 2.71 233 2.74
224 0.385 0.769 0.550- 214 2.50 226 2.52 223 2.52 225 2.60 234 2.62 212 2.62 237 2.63 220 2.64
225 0.468 0.733 0.636- 213 2.52 220 2.55 221 2.56 235 2.57 238 2.58 234 2.59 224 2.60
226 0.379 0.826 0.466- 214 2.50 224 2.52 223 2.54 222 2.58 237 2.61 236 2.63
227 0.703 0.621 0.514- 239 2.46 229 2.53 230 2.59 231 2.63 216 2.68 217 2.86
228 0.603 0.712 0.343- 215 2.54 218 2.55 233 2.55 240 2.56 219 2.56 232 2.56 229 2.60
229 0.688 0.678 0.430- 239 2.49 230 2.52 227 2.53 228 2.60 216 2.61 233 2.62 219 2.65 241 2.68
230 0.620 0.692 0.529- 229 2.52 231 2.53 239 2.53 235 2.55 221 2.55 227 2.59 233 2.61 242 2.62
219 2.63 217 2.70 234 2.74 220 2.75
231 0.694 0.662 0.620- 235 2.51 230 2.53 221 2.56 227 2.63 239 2.66
232 0.528 0.785 0.359- 222 2.56 218 2.56 228 2.56 240 2.56 233 2.57 223 2.57 236 2.59
233 0.614 0.753 0.445- 240 2.52 242 2.52 241 2.55 243 2.55 228 2.55 232 2.57 234 2.60 230 2.61
229 2.62 236 2.64 219 2.72 223 2.74
234 0.539 0.770 0.545- 238 2.51 236 2.52 237 2.53 244 2.54 235 2.58 225 2.59 233 2.60 223 2.61
224 2.62 242 2.63 220 2.72 230 2.74
235 0.619 0.733 0.631- 231 2.51 230 2.55 221 2.56 238 2.57 225 2.57 234 2.58 242 2.61
236 0.534 0.828 0.462- 237 2.51 244 2.51 234 2.52 232 2.59 226 2.63 243 2.64 223 2.64 233 2.64
237 0.466 0.843 0.561- 244 2.50 236 2.51 234 2.53 238 2.58 226 2.61 224 2.63
238 0.545 0.806 0.648- 234 2.51 235 2.57 237 2.58 225 2.58 244 2.59
239 0.768 0.694 0.522- 227 2.46 229 2.49 230 2.53 241 2.57 242 2.61 231 2.66
240 0.679 0.786 0.352- 233 2.52 228 2.56 232 2.56 241 2.59 243 2.60
241 0.763 0.756 0.441- 243 2.50 242 2.50 233 2.55 239 2.57 240 2.59 229 2.68
242 0.693 0.769 0.539- 241 2.50 243 2.51 233 2.52 235 2.61 239 2.61 230 2.62 234 2.63 244 2.65
243 0.688 0.826 0.456- 241 2.50 242 2.51 233 2.55 244 2.59 240 2.60 236 2.64
244 0.613 0.843 0.556- 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)
0.222561980 0.336447920 0.264187680
0.097637090 0.341410870 0.721493890
0.014135880 0.341410840 0.721450550
0.139026470 0.336471910 0.264197200
0.014016650 0.377390840 0.270995190
0.139117260 0.300331470 0.716321770
0.222627780 0.382171690 0.713633280
0.097585860 0.295491190 0.270493590
0.222610130 0.300272180 0.716391720
0.097557030 0.377394460 0.270905810
0.014102980 0.295480590 0.270511950
0.139060210 0.382226180 0.713654750
0.222439430 0.416136590 0.290080170
0.097698280 0.261329670 0.698136100
0.014066710 0.420788790 0.693584880
0.139116070 0.256749420 0.289765260
0.014154750 0.261332100 0.698143730
0.138969830 0.416194830 0.289947240
0.222651330 0.256732900 0.289746280
0.097643380 0.420787430 0.693633000
0.013997580 0.450960600 0.320349940
0.139191710 0.226574570 0.667916760
0.222692900 0.454941330 0.661984470
0.097688060 0.222557450 0.321151930
0.222666480 0.226546590 0.667934110
0.097553790 0.450967100 0.320259910
0.014167620 0.222535940 0.321154670
0.139121710 0.455012120 0.662264050
0.222523040 0.479983510 0.360329390
0.097732750 0.198225200 0.627044480
0.014033170 0.483198730 0.621243390
0.139199680 0.195015480 0.363021940
0.014219620 0.198223340 0.627059810
0.138980020 0.479905540 0.360229000
0.222667460 0.195024190 0.363037210
0.097640630 0.483187820 0.621274960
0.014182760 0.501398770 0.408244730
0.139204070 0.178026430 0.578065440
0.222545910 0.504200780 0.572457500
0.097746680 0.175956780 0.412892260
0.222740570 0.178026250 0.578079980
0.097489430 0.501359110 0.408214280
0.014208920 0.175956570 0.412891060
0.139075140 0.503643290 0.572440170
0.222318270 0.514346580 0.461962990
0.097725130 0.167164310 0.523819020
0.014241810 0.514216880 0.518160490
0.139220410 0.166472090 0.467602430
0.014251800 0.167168830 0.523822800
0.139177810 0.513473970 0.461985610
0.222735230 0.166469850 0.467606990
0.097462510 0.514176260 0.518156580
0.472655100 0.336396350 0.264312790
0.347558100 0.341217870 0.721851640
0.264084960 0.341323440 0.721628470
0.389067650 0.336385850 0.264192060
0.263988840 0.377335080 0.270976110
0.389100750 0.300141470 0.716704430
0.472615970 0.381911090 0.714219450
0.347591810 0.295425030 0.270394180
0.472634550 0.300065990 0.716823190
0.347556590 0.377272470 0.270974390
0.264093940 0.295454680 0.270404580
0.389021520 0.382011680 0.713966220
0.472494230 0.416008520 0.290229340
0.347667980 0.261198520 0.698356050
0.264108480 0.420594450 0.693397660
0.389116800 0.256688090 0.289738890
0.264106310 0.261268590 0.698260470
0.389000190 0.415982670 0.290209650
0.472672360 0.256664780 0.289775810
0.347586530 0.420438390 0.693498070
0.263816190 0.450791540 0.320541530
0.389182790 0.226475350 0.668038160
0.472531350 0.454133450 0.661879440
0.347682730 0.222536280 0.321167460
0.472669710 0.226442990 0.668046460
0.347314830 0.450571450 0.320700340
0.264144390 0.222550580 0.321161290
0.389095940 0.454503380 0.661835460
0.471980350 0.479974360 0.359243660
0.347708850 0.198190840 0.627099250
0.264039400 0.483196750 0.621021810
0.389190100 0.194990510 0.363053650
0.264188160 0.198210500 0.627090930
0.388541550 0.479753540 0.360139080
0.472654210 0.194948310 0.363040150
0.347661510 0.482890780 0.620885500
0.263944570 0.502140360 0.407850300
0.389193240 0.178009910 0.578095090
0.472321420 0.502735150 0.572659020
0.347731770 0.175935610 0.412918250
0.472741990 0.177994370 0.578086660
0.347057540 0.502544240 0.407261090
0.264182660 0.175953770 0.412911530
0.389246160 0.504056220 0.572851550
0.472699520 0.514837340 0.461023900
0.347708070 0.167142030 0.523847480
0.263628870 0.516365430 0.518402100
0.389211800 0.166419390 0.467619220
0.264227850 0.167156280 0.523849750
0.388859950 0.516549940 0.460778520
0.472737330 0.166388190 0.467605260
0.347666640 0.518800650 0.518903390
0.722680340 0.336421970 0.264553200
0.597639450 0.341088530 0.722169740
0.514141060 0.341099340 0.722230290
0.639109970 0.336409670 0.264562800
0.514094380 0.377236060 0.271209640
0.639182730 0.300067980 0.716763060
0.722733010 0.381971610 0.713699040
0.597620270 0.295404450 0.270605180
0.722717220 0.300117220 0.716611900
0.597690490 0.377254470 0.271416820
0.514170520 0.295397090 0.270519270
0.639135530 0.381900750 0.714027180
0.722707950 0.416040370 0.290699460
0.597710060 0.261105540 0.698454180
0.514085760 0.420215810 0.693733810
0.639136770 0.256662500 0.289829810
0.514136130 0.261121890 0.698473720
0.639231310 0.416035190 0.290581630
0.722683020 0.256678610 0.289838600
0.597661220 0.420190630 0.693596330
0.513803280 0.450823930 0.320386270
0.639218860 0.226425080 0.668052450
0.722604480 0.454375550 0.661440110
0.597673880 0.222456560 0.321158240
0.722710020 0.226434910 0.668027430
0.597933530 0.450938810 0.320527320
0.514144180 0.222474110 0.321166030
0.639200600 0.454070000 0.661564650
0.722952920 0.480227600 0.360311880
0.597731750 0.198135560 0.627113330
0.513941820 0.481647000 0.620152350
0.639194040 0.194897030 0.363011990
0.514192990 0.198154440 0.627116750
0.639529330 0.480490090 0.359108820
0.722669220 0.194910350 0.363011730
0.597819760 0.481617840 0.619942400
0.513205550 0.503983100 0.405387000
0.639205230 0.177958130 0.578098030
0.722404130 0.504062400 0.572528140
0.597735290 0.175829170 0.412888160
0.722768780 0.177967240 0.578087670
0.597944770 0.504878410 0.404892430
0.514179070 0.175853860 0.412890840
0.639328350 0.502842280 0.572331670
0.722867600 0.517832750 0.460679210
0.597718570 0.167080040 0.523845570
0.514036150 0.516634090 0.519044710
0.639211730 0.166349130 0.467605420
0.514230940 0.167100320 0.523847680
0.638472120 0.516831360 0.460640480
0.722745440 0.166368350 0.467595630
0.597548450 0.516840260 0.519003760
0.972598340 0.336471340 0.264297510
0.847685180 0.341297590 0.721502630
0.764218800 0.341207290 0.721668580
0.889087880 0.336443900 0.264366930
0.764141790 0.377295620 0.271426140
0.889200350 0.300264920 0.716339110
0.972668740 0.382208240 0.713557050
0.847636230 0.295454330 0.270532350
0.972694240 0.300323700 0.716283280
0.847649060 0.377330920 0.271309450
0.764162850 0.295442800 0.270593810
0.889092770 0.382151390 0.713470820
0.972559950 0.416174720 0.290135700
0.847756980 0.261233050 0.698241150
0.764145690 0.420378200 0.693144700
0.889135840 0.256708670 0.289765390
0.764194500 0.261174870 0.698329430
0.889111400 0.416121120 0.290401340
0.972665650 0.256725830 0.289769520
0.847618920 0.420540730 0.693160600
0.764243610 0.450717340 0.321086890
0.889229120 0.226515460 0.667947590
0.972553020 0.455009480 0.662206690
0.847704270 0.222513150 0.321155500
0.972706060 0.226557350 0.667918540
0.847709760 0.450808190 0.320871220
0.764164980 0.222483880 0.321171300
0.888972700 0.454928370 0.661817210
0.972597120 0.479911310 0.360357720
0.847750560 0.198168730 0.627082500
0.763930630 0.482803860 0.620441640
0.889210490 0.194971100 0.363009870
0.764223440 0.198148520 0.627112470
0.889042660 0.479988070 0.360574480
0.972689090 0.194997820 0.363016630
0.847605780 0.483171530 0.620840430
0.764499230 0.503022530 0.407467020
0.889219790 0.178018190 0.578057060
0.972605170 0.503674640 0.572411680
0.847745760 0.175889320 0.412872670
0.972763700 0.178024130 0.578060790
0.847567930 0.502234010 0.408024390
0.764191660 0.175848060 0.412878040
0.889101120 0.504209390 0.572365190
0.972524300 0.513567730 0.462000380
0.847736660 0.167143560 0.523811420
0.764002710 0.519013150 0.518795960
0.889234270 0.166446560 0.467583710
0.764255010 0.167109850 0.523831970
0.889376340 0.514458440 0.462011440
0.972757040 0.166477190 0.467588410
0.848017110 0.516400550 0.518336080
0.455072910 0.602418800 0.421711500
0.373731890 0.619869520 0.525038680
0.377928970 0.677042400 0.440598540
0.308870570 0.693168660 0.538218770
0.393339370 0.660368730 0.628645060
0.303581480 0.754467300 0.456991430
0.524966090 0.640808800 0.329105010
0.609497840 0.603323710 0.418917040
0.535342500 0.616277200 0.519760030
0.453353590 0.711969320 0.348064130
0.532401620 0.675713820 0.433217840
0.458307720 0.692072150 0.534364880
0.543533470 0.659835100 0.619152910
0.377897220 0.785669310 0.362077670
0.452472290 0.753045000 0.449969840
0.384794450 0.768817790 0.549656430
0.468000100 0.732588490 0.635787540
0.378856810 0.825737780 0.465745440
0.703080910 0.620647800 0.513968210
0.603130250 0.712285640 0.343332980
0.688048210 0.677582000 0.429636740
0.619694530 0.692049930 0.529199430
0.694250990 0.661670470 0.619530720
0.528204910 0.785485770 0.358797150
0.613587920 0.753194920 0.444743860
0.538699410 0.770213520 0.545153930
0.619091320 0.733018690 0.630976060
0.533533980 0.827629950 0.461705900
0.465951320 0.842839000 0.560899280
0.544525870 0.806358400 0.648095480
0.768186200 0.693691340 0.522058750
0.678752620 0.785830360 0.352184250
0.763198820 0.755508220 0.440967640
0.693061890 0.768681350 0.539058180
0.688459450 0.826217870 0.456302870
0.612601130 0.843204350 0.555691610
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)
0.22256198 0.33644792 0.26418768
0.09763709 0.34141087 0.72149389
0.01413588 0.34141084 0.72145055
0.13902647 0.33647191 0.26419720
0.01401665 0.37739084 0.27099519
0.13911726 0.30033147 0.71632177
0.22262778 0.38217169 0.71363328
0.09758586 0.29549119 0.27049359
0.22261013 0.30027218 0.71639172
0.09755703 0.37739446 0.27090581
0.01410298 0.29548059 0.27051195
0.13906021 0.38222618 0.71365475
0.22243943 0.41613659 0.29008017
0.09769828 0.26132967 0.69813610
0.01406671 0.42078879 0.69358488
0.13911607 0.25674942 0.28976526
0.01415475 0.26133210 0.69814373
0.13896983 0.41619483 0.28994724
0.22265133 0.25673290 0.28974628
0.09764338 0.42078743 0.69363300
0.01399758 0.45096060 0.32034994
0.13919171 0.22657457 0.66791676
0.22269290 0.45494133 0.66198447
0.09768806 0.22255745 0.32115193
0.22266648 0.22654659 0.66793411
0.09755379 0.45096710 0.32025991
0.01416762 0.22253594 0.32115467
0.13912171 0.45501212 0.66226405
0.22252304 0.47998351 0.36032939
0.09773275 0.19822520 0.62704448
0.01403317 0.48319873 0.62124339
0.13919968 0.19501548 0.36302194
0.01421962 0.19822334 0.62705981
0.13898002 0.47990554 0.36022900
0.22266746 0.19502419 0.36303721
0.09764063 0.48318782 0.62127496
0.01418276 0.50139877 0.40824473
0.13920407 0.17802643 0.57806544
0.22254591 0.50420078 0.57245750
0.09774668 0.17595678 0.41289226
0.22274057 0.17802625 0.57807998
0.09748943 0.50135911 0.40821428
0.01420892 0.17595657 0.41289106
0.13907514 0.50364329 0.57244017
0.22231827 0.51434658 0.46196299
0.09772513 0.16716431 0.52381902
0.01424181 0.51421688 0.51816049
0.13922041 0.16647209 0.46760243
0.01425180 0.16716883 0.52382280
0.13917781 0.51347397 0.46198561
0.22273523 0.16646985 0.46760699
0.09746251 0.51417626 0.51815658
0.47265510 0.33639635 0.26431279
0.34755810 0.34121787 0.72185164
0.26408496 0.34132344 0.72162847
0.38906765 0.33638585 0.26419206
0.26398884 0.37733508 0.27097611
0.38910075 0.30014147 0.71670443
0.47261597 0.38191109 0.71421945
0.34759181 0.29542503 0.27039418
0.47263455 0.30006599 0.71682319
0.34755659 0.37727247 0.27097439
0.26409394 0.29545468 0.27040458
0.38902152 0.38201168 0.71396622
0.47249423 0.41600852 0.29022934
0.34766798 0.26119852 0.69835605
0.26410848 0.42059445 0.69339766
0.38911680 0.25668809 0.28973889
0.26410631 0.26126859 0.69826047
0.38900019 0.41598267 0.29020965
0.47267236 0.25666478 0.28977581
0.34758653 0.42043839 0.69349807
0.26381619 0.45079154 0.32054153
0.38918279 0.22647535 0.66803816
0.47253135 0.45413345 0.66187944
0.34768273 0.22253628 0.32116746
0.47266971 0.22644299 0.66804646
0.34731483 0.45057145 0.32070034
0.26414439 0.22255058 0.32116129
0.38909594 0.45450338 0.66183546
0.47198035 0.47997436 0.35924366
0.34770885 0.19819084 0.62709925
0.26403940 0.48319675 0.62102181
0.38919010 0.19499051 0.36305365
0.26418816 0.19821050 0.62709093
0.38854155 0.47975354 0.36013908
0.47265421 0.19494831 0.36304015
0.34766151 0.48289078 0.62088550
0.26394457 0.50214036 0.40785030
0.38919324 0.17800991 0.57809509
0.47232142 0.50273515 0.57265902
0.34773177 0.17593561 0.41291825
0.47274199 0.17799437 0.57808666
0.34705754 0.50254424 0.40726109
0.26418266 0.17595377 0.41291153
0.38924616 0.50405622 0.57285155
0.47269952 0.51483734 0.46102390
0.34770807 0.16714203 0.52384748
0.26362887 0.51636543 0.51840210
0.38921180 0.16641939 0.46761922
0.26422785 0.16715628 0.52384975
0.38885995 0.51654994 0.46077852
0.47273733 0.16638819 0.46760526
0.34766664 0.51880065 0.51890339
0.72268034 0.33642197 0.26455320
0.59763945 0.34108853 0.72216974
0.51414106 0.34109934 0.72223029
0.63910997 0.33640967 0.26456280
0.51409438 0.37723606 0.27120964
0.63918273 0.30006798 0.71676306
0.72273301 0.38197161 0.71369904
0.59762027 0.29540445 0.27060518
0.72271722 0.30011722 0.71661190
0.59769049 0.37725447 0.27141682
0.51417052 0.29539709 0.27051927
0.63913553 0.38190075 0.71402718
0.72270795 0.41604037 0.29069946
0.59771006 0.26110554 0.69845418
0.51408576 0.42021581 0.69373381
0.63913677 0.25666250 0.28982981
0.51413613 0.26112189 0.69847372
0.63923131 0.41603519 0.29058163
0.72268302 0.25667861 0.28983860
0.59766122 0.42019063 0.69359633
0.51380328 0.45082393 0.32038627
0.63921886 0.22642508 0.66805245
0.72260448 0.45437555 0.66144011
0.59767388 0.22245656 0.32115824
0.72271002 0.22643491 0.66802743
0.59793353 0.45093881 0.32052732
0.51414418 0.22247411 0.32116603
0.63920060 0.45407000 0.66156465
0.72295292 0.48022760 0.36031188
0.59773175 0.19813556 0.62711333
0.51394182 0.48164700 0.62015235
0.63919404 0.19489703 0.36301199
0.51419299 0.19815444 0.62711675
0.63952933 0.48049009 0.35910882
0.72266922 0.19491035 0.36301173
0.59781976 0.48161784 0.61994240
0.51320555 0.50398310 0.40538700
0.63920523 0.17795813 0.57809803
0.72240413 0.50406240 0.57252814
0.59773529 0.17582917 0.41288816
0.72276878 0.17796724 0.57808767
0.59794477 0.50487841 0.40489243
0.51417907 0.17585386 0.41289084
0.63932835 0.50284228 0.57233167
0.72286760 0.51783275 0.46067921
0.59771857 0.16708004 0.52384557
0.51403615 0.51663409 0.51904471
0.63921173 0.16634913 0.46760542
0.51423094 0.16710032 0.52384768
0.63847212 0.51683136 0.46064048
0.72274544 0.16636835 0.46759563
0.59754845 0.51684026 0.51900376
0.97259834 0.33647134 0.26429751
0.84768518 0.34129759 0.72150263
0.76421880 0.34120729 0.72166858
0.88908788 0.33644390 0.26436693
0.76414179 0.37729562 0.27142614
0.88920035 0.30026492 0.71633911
0.97266874 0.38220824 0.71355705
0.84763623 0.29545433 0.27053235
0.97269424 0.30032370 0.71628328
0.84764906 0.37733092 0.27130945
0.76416285 0.29544280 0.27059381
0.88909277 0.38215139 0.71347082
0.97255995 0.41617472 0.29013570
0.84775698 0.26123305 0.69824115
0.76414569 0.42037820 0.69314470
0.88913584 0.25670867 0.28976539
0.76419450 0.26117487 0.69832943
0.88911140 0.41612112 0.29040134
0.97266565 0.25672583 0.28976952
0.84761892 0.42054073 0.69316060
0.76424361 0.45071734 0.32108689
0.88922912 0.22651546 0.66794759
0.97255302 0.45500948 0.66220669
0.84770427 0.22251315 0.32115550
0.97270606 0.22655735 0.66791854
0.84770976 0.45080819 0.32087122
0.76416498 0.22248388 0.32117130
0.88897270 0.45492837 0.66181721
0.97259712 0.47991131 0.36035772
0.84775056 0.19816873 0.62708250
0.76393063 0.48280386 0.62044164
0.88921049 0.19497110 0.36300987
0.76422344 0.19814852 0.62711247
0.88904266 0.47998807 0.36057448
0.97268909 0.19499782 0.36301663
0.84760578 0.48317153 0.62084043
0.76449923 0.50302253 0.40746702
0.88921979 0.17801819 0.57805706
0.97260517 0.50367464 0.57241168
0.84774576 0.17588932 0.41287267
0.97276370 0.17802413 0.57806079
0.84756793 0.50223401 0.40802439
0.76419166 0.17584806 0.41287804
0.88910112 0.50420939 0.57236519
0.97252430 0.51356773 0.46200038
0.84773666 0.16714356 0.52381142
0.76400271 0.51901315 0.51879596
0.88923427 0.16644656 0.46758371
0.76425501 0.16710985 0.52383197
0.88937634 0.51445844 0.46201144
0.97275704 0.16647719 0.46758841
0.84801711 0.51640055 0.51833608
0.45507291 0.60241880 0.42171150
0.37373189 0.61986952 0.52503868
0.37792897 0.67704240 0.44059854
0.30887057 0.69316866 0.53821877
0.39333937 0.66036873 0.62864506
0.30358148 0.75446730 0.45699143
0.52496609 0.64080880 0.32910501
0.60949784 0.60332371 0.41891704
0.53534250 0.61627720 0.51976003
0.45335359 0.71196932 0.34806413
0.53240162 0.67571382 0.43321784
0.45830772 0.69207215 0.53436488
0.54353347 0.65983510 0.61915291
0.37789722 0.78566931 0.36207767
0.45247229 0.75304500 0.44996984
0.38479445 0.76881779 0.54965643
0.46800010 0.73258849 0.63578754
0.37885681 0.82573778 0.46574544
0.70308091 0.62064780 0.51396821
0.60313025 0.71228564 0.34333298
0.68804821 0.67758200 0.42963674
0.61969453 0.69204993 0.52919943
0.69425099 0.66167047 0.61953072
0.52820491 0.78548577 0.35879715
0.61358792 0.75319492 0.44474386
0.53869941 0.77021352 0.54515393
0.61909132 0.73301869 0.63097606
0.53353398 0.82762995 0.46170590
0.46595132 0.84283900 0.56089928
0.54452587 0.80635840 0.64809548
0.76818620 0.69369134 0.52205875
0.67875262 0.78583036 0.35218425
0.76319882 0.75550822 0.44096764
0.69306189 0.76868135 0.53905818
0.68845945 0.82621787 0.45630287
0.61260113 0.84320435 0.55569161
position of ions in cartesian coordinates (Angst):
3.78355366 10.09343760 5.81212896
1.65983053 10.24232610 15.87286558
0.24030996 10.24232520 15.87191210
2.36344999 10.09415730 5.81233840
0.23828305 11.32172520 5.96189418
2.36499342 9.00994410 15.75907894
3.78467226 11.46515070 15.69993216
1.65895962 8.86473570 5.95085898
3.78437221 9.00816540 15.76061784
1.65846951 11.32183380 5.95992782
0.23975066 8.86441770 5.95126290
2.36402357 11.46678540 15.70040450
3.78147031 12.48409770 6.38176374
1.66087076 7.83989010 15.35899420
0.23913407 12.62366370 15.25886736
2.36497319 7.70248260 6.37483572
0.24063075 7.83996300 15.35916206
2.36248711 12.48584490 6.37883928
3.78507261 7.70198700 6.37441816
1.65993746 12.62362290 15.25992600
0.23795886 13.52881800 7.04769868
2.36625907 6.79723710 14.69416872
3.78577930 13.64823990 14.56365834
1.66069702 6.67672350 7.06534246
3.78533016 6.79639770 14.69455042
1.65841443 13.52901300 7.04571802
0.24084954 6.67607820 7.06540274
2.36506907 13.65036360 14.56980910
3.78289168 14.39950530 7.92724658
1.66145675 5.94675600 13.79497856
0.23856389 14.49596190 13.66735458
2.36639456 5.85046440 7.98648268
0.24173354 5.94670020 13.79531582
2.36266034 14.39716620 7.92503800
3.78534682 5.85072570 7.98681862
1.65989071 14.49563460 13.66804912
0.24110692 15.04196310 8.98138406
2.36646919 5.34079290 12.71743968
3.78328047 15.12602340 12.59406500
1.66169356 5.27870340 9.08362972
3.78658969 5.34078750 12.71775956
1.65732031 15.04077330 8.98071416
0.24155164 5.27869710 9.08360332
2.36427738 15.10929870 12.59368374
3.77941059 15.43039740 10.16318578
1.66132721 5.01492930 11.52401844
0.24211077 15.42650640 11.39953078
2.36674697 4.99416270 10.28725346
0.24228060 5.01506490 11.52410160
2.36602277 15.40421910 10.16368342
3.78649891 4.99409550 10.28735378
1.65686267 15.42528780 11.39944476
8.03513670 10.09189050 5.81488138
5.90848770 10.23653610 15.88073608
4.48944432 10.23970320 15.87582634
6.61415005 10.09157550 5.81222532
4.48781028 11.32005240 5.96147442
6.61471275 9.00424410 15.76749746
8.03447149 11.45733270 15.71282790
5.90906077 8.86275090 5.94867196
8.03478735 9.00197970 15.77011018
5.90846203 11.31817410 5.96143658
4.48959698 8.86364040 5.94890076
6.61336584 11.46035040 15.70725684
8.03240191 12.48025560 6.38504548
5.91035566 7.83595560 15.36383310
4.48984416 12.61783350 15.25474852
6.61498560 7.70064270 6.37425558
4.48980727 7.83805770 15.36173034
6.61300323 12.47948010 6.38461230
8.03543012 7.69994340 6.37506782
5.90897101 12.61315170 15.25695754
4.48487523 13.52374620 7.05191366
6.61610743 6.79426050 14.69683952
8.03303295 13.62400350 14.56134768
5.91060641 6.67608840 7.06568412
8.03538507 6.79328970 14.69702212
5.90435211 13.51714350 7.05540748
4.49045463 6.67651740 7.06554838
6.61463098 13.63510140 14.56038012
8.02366595 14.39923080 7.90336052
5.91105045 5.94572520 13.79618350
4.48866980 14.49590250 13.66247982
6.61623170 5.84971530 7.98718030
4.49119872 5.94631500 13.79600046
6.60520635 14.39260620 7.92305976
8.03512157 5.84844930 7.98688330
5.91024567 14.48672340 13.65948100
4.48705769 15.06421080 8.97270660
6.61628508 5.34029730 12.71809198
8.02946414 15.08205450 12.59849844
5.91144009 5.27806830 9.08420150
8.03661383 5.33983110 12.71790652
5.89997818 15.07632720 8.95974398
4.49110522 5.27861310 9.08405366
6.61718472 15.12168660 12.60273410
8.03589184 15.44512020 10.14252580
5.91103719 5.01426090 11.52464456
4.48169079 15.49096290 11.40484620
6.61660060 4.99258170 10.28762284
4.49187345 5.01468840 11.52469450
6.61061915 15.49649820 10.13712744
8.03653461 4.99164570 10.28731572
5.91033288 15.56401950 11.41587458
12.28556578 10.09265910 5.82017040
10.15987065 10.23265590 15.88773428
8.74039802 10.23298020 15.88906638
10.86486949 10.09229010 5.82038160
8.73960446 11.31708180 5.96661208
10.86610641 9.00203940 15.76878732
12.28646117 11.45914830 15.70137888
10.15954459 8.86213350 5.95331396
12.28619274 9.00351660 15.76546180
10.16073833 11.31763410 5.97117004
8.74089884 8.86191270 5.95142394
10.86530401 11.45702250 15.70859796
12.28603515 12.48121110 6.39538812
10.16107102 7.83316620 15.36599196
8.73945792 12.60647430 15.26214382
10.86532509 7.69987500 6.37625582
8.74031421 7.83365670 15.36642184
10.86693227 12.48105570 6.39279586
12.28561134 7.70035830 6.37644920
10.16024074 12.60571890 15.25911926
8.73465576 13.52471790 7.04849794
10.86672062 6.79275240 14.69715390
12.28427616 13.63126650 14.55168242
10.16045596 6.67369680 7.06548128
12.28607034 6.79304730 14.69660346
10.16487001 13.52816430 7.05160104
8.74045106 6.67422330 7.06565266
10.86641020 13.62210000 14.55442230
12.29019964 14.40682800 7.92686136
10.16143975 5.94406680 13.79649326
8.73701094 14.44941000 13.64335170
10.86629868 5.84691090 7.98626378
8.74128083 5.94463320 13.79656850
10.87199861 14.41470270 7.90039404
12.28537674 5.84731050 7.98625806
10.16293592 14.44853520 13.63873280
8.72449435 15.11949300 8.91851400
10.86648891 5.33874390 12.71815666
12.28087021 15.12187200 12.59561908
10.16149993 5.27487510 9.08353952
12.28706926 5.33901720 12.71792874
10.16506109 15.14635230 8.90763346
8.74104419 5.27561580 9.08359848
10.86858195 15.08526840 12.59129674
12.28874920 15.53498250 10.13494262
10.16121569 5.01240120 11.52460254
8.73861455 15.49902270 11.41898362
10.86659941 4.99047390 10.28731924
8.74192598 5.01300960 11.52464896
10.85402604 15.50494080 10.13409056
12.28667248 4.99105050 10.28710386
10.15832365 15.50520780 11.41808272
16.53417178 10.09414020 5.81454522
14.41064806 10.23892770 15.87305786
12.99171960 10.23621870 15.87670876
15.11449396 10.09331700 5.81607246
12.99041043 11.31886860 5.97137508
15.11640595 9.00794760 15.75946042
16.53536858 11.46624720 15.69825510
14.40981591 8.86362990 5.95171170
16.53580208 9.00971100 15.75823216
14.41003402 11.31992760 5.96880790
12.99076845 8.86328400 5.95306382
15.11457709 11.46454170 15.69635804
16.53351915 12.48524160 6.38298540
14.41186866 7.83699150 15.36130530
12.99047673 12.61134600 15.24918340
15.11530928 7.70126010 6.37483858
12.99130650 7.83524610 15.36324746
15.11489380 12.48363360 6.38882948
16.53531605 7.70177490 6.37492944
14.40952164 12.61622190 15.24953320
12.99214137 13.52152020 7.06391158
15.11689504 6.79546380 14.69484698
16.53340134 13.65028440 14.56854718
14.41097259 6.67539450 7.06542100
16.53600302 6.79672050 14.69420788
14.41106592 13.52424570 7.05916684
12.99080466 6.67451640 7.06576860
15.11253590 13.64785110 14.55997862
16.53415104 14.39733930 7.92786984
14.41175952 5.94506190 13.79581500
12.98682071 14.48411580 13.64971608
15.11657833 5.84913300 7.98621714
12.99179848 5.94445560 13.79647434
15.11372522 14.39964210 7.93263856
16.53571453 5.84993460 7.98636586
14.40929826 14.49514590 13.65848946
12.99648691 15.09067590 8.96427444
15.11673643 5.34054570 12.71725532
16.53428789 15.11023920 12.59305696
14.41167792 5.27667960 9.08319874
16.53698290 5.34072390 12.71733738
14.40865481 15.06702030 8.97653658
12.99125822 5.27544180 9.08331688
15.11471904 15.12628170 12.59203418
16.53291310 15.40703190 10.16400836
14.41152322 5.01430680 11.52385124
12.98804607 15.57039450 11.41351112
15.11698259 4.99339680 10.28684162
12.99233517 5.01329550 11.52430334
15.11939778 15.43375320 10.16425168
16.53686968 4.99431570 10.28694502
14.41629087 15.49201650 11.40339376
7.73623947 18.07256400 9.27765300
6.35344213 18.59608560 11.55085096
6.42479249 20.31127200 9.69316788
5.25079969 20.79505980 11.84081294
6.68676929 19.81106190 13.83019132
5.16088516 22.63401900 10.05381146
8.92442353 19.22426400 7.24031022
10.36146328 18.09971130 9.21617488
9.10082250 18.48831600 11.43472066
7.70701103 21.35907960 7.65741086
9.05082754 20.27141460 9.53079248
7.79123124 20.76216450 11.75602736
9.24006899 19.79505300 13.62136402
6.42425274 23.57007930 7.96570874
7.69202893 22.59135000 9.89933648
6.54150565 23.06453370 12.09244146
7.95600170 21.97765470 13.98732588
6.44056577 24.77213340 10.24639968
11.95237547 18.61943400 11.30730062
10.25321425 21.36856920 7.55332556
11.69681957 20.32746000 9.45200828
10.53480701 20.76149790 11.64238746
11.80226683 19.85011410 13.62967584
8.97948347 23.56457310 7.89353730
10.43099464 22.59584760 9.78436492
9.15788997 23.10640560 11.99338646
10.52455244 21.99056070 13.88147332
9.07007766 24.82889850 10.15752980
7.92117244 25.28517000 12.33978416
9.25693979 24.19075200 14.25810056
13.05916540 20.81074020 11.48529250
11.53879454 23.57491080 7.74805350
12.97437994 22.66524660 9.70128808
11.78205213 23.06044050 11.85927996
11.70381065 24.78653610 10.03866314
10.41421921 25.29613050 12.22521542
--------------------------------------------------------------------------------------------------------
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 1334758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32907. 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 1712
Maximum index for augmentation-charges 1825 (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) ---------------------------------------