vasp.6.1.1 19Jun20 (build Jun 25 2020 01:26:52) complex
MD_VERSION_INFO: Compiled 2020-06-25T08:26:52-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/std from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.03.18 22:13:47
running on 28 total cores
distrk: each k-point on 28 cores, 1 groups
distr: one band on NCORE= 1 cores, 28 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 4 - approx SQRT(number of cores). |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: (SiO2)81 LSDA+U 3x3x3 (U-J 7.9eV)
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 0.153 0.000 0.111- 82 1.62 121 1.62 83 1.63 123 1.63
2 0.000 0.153 0.222- 191 1.62 86 1.62 85 1.63 192 1.63
3 0.181 0.181 0.000- 96 1.62 87 1.62 98 1.63 82 1.63
4 0.153 0.000 0.444- 88 1.62 127 1.62 129 1.63 89 1.63
5 0.000 0.153 0.556- 92 1.62 197 1.62 198 1.63 91 1.63
6 0.181 0.181 0.333- 84 1.62 93 1.62 86 1.63 88 1.63
7 0.153 0.000 0.778- 133 1.62 94 1.62 95 1.63 135 1.63
8 0.000 0.153 0.889- 98 1.62 203 1.62 204 1.63 97 1.63
9 0.181 0.181 0.667- 99 1.62 90 1.62 94 1.63 92 1.63
10 0.153 0.333 0.111- 100 1.62 85 1.62 101 1.63 87 1.63
11 0.000 0.486 0.222- 209 1.62 104 1.62 103 1.63 210 1.63
12 0.181 0.514 0.000- 114 1.62 105 1.62 116 1.63 100 1.63
13 0.153 0.333 0.444- 106 1.62 91 1.62 93 1.63 107 1.63
14 0.000 0.486 0.556- 110 1.62 215 1.62 216 1.63 109 1.63
15 0.181 0.514 0.333- 102 1.62 111 1.62 104 1.63 106 1.63
16 0.153 0.333 0.778- 97 1.62 112 1.62 113 1.63 99 1.63
17 0.000 0.486 0.889- 116 1.62 221 1.62 222 1.63 115 1.63
18 0.181 0.514 0.667- 117 1.62 108 1.62 112 1.63 110 1.63
19 0.153 0.667 0.111- 118 1.62 103 1.62 119 1.63 105 1.63
20 0.000 0.819 0.222- 227 1.62 122 1.62 121 1.63 228 1.63
21 0.181 0.847 0.000- 132 1.62 123 1.62 118 1.63 134 1.63
22 0.153 0.667 0.444- 124 1.62 109 1.62 111 1.63 125 1.63
23 0.000 0.819 0.556- 128 1.62 233 1.62 234 1.63 127 1.63
24 0.181 0.847 0.333- 120 1.62 129 1.62 122 1.63 124 1.63
25 0.153 0.667 0.778- 115 1.62 130 1.62 131 1.63 117 1.63
26 0.000 0.819 0.889- 134 1.62 239 1.62 240 1.63 133 1.63
27 0.181 0.847 0.667- 126 1.62 135 1.62 130 1.63 128 1.63
28 0.486 0.000 0.111- 136 1.62 175 1.62 177 1.63 137 1.63
29 0.333 0.153 0.222- 83 1.62 140 1.62 139 1.63 84 1.63
30 0.514 0.181 0.000- 150 1.62 141 1.62 136 1.63 152 1.63
31 0.486 0.000 0.444- 142 1.62 181 1.62 183 1.63 143 1.63
32 0.333 0.153 0.556- 146 1.62 89 1.62 90 1.63 145 1.63
33 0.514 0.181 0.333- 138 1.62 147 1.62 140 1.63 142 1.63
34 0.486 0.000 0.778- 187 1.62 148 1.62 149 1.63 189 1.63
35 0.333 0.153 0.889- 152 1.62 95 1.62 151 1.63 96 1.63
36 0.514 0.181 0.667- 153 1.62 144 1.62 148 1.63 146 1.63
37 0.486 0.333 0.111- 154 1.62 139 1.62 141 1.63 155 1.63
38 0.333 0.486 0.222- 101 1.62 158 1.62 157 1.63 102 1.63
39 0.514 0.514 0.000- 168 1.62 159 1.62 170 1.63 154 1.63
40 0.486 0.333 0.444- 160 1.62 145 1.62 147 1.63 161 1.63
41 0.333 0.486 0.556- 164 1.62 107 1.62 108 1.63 163 1.63
42 0.514 0.514 0.333- 156 1.62 165 1.62 158 1.63 160 1.63
43 0.486 0.333 0.778- 151 1.62 166 1.62 167 1.63 153 1.63
44 0.333 0.486 0.889- 170 1.62 113 1.62 114 1.63 169 1.63
45 0.514 0.514 0.667- 171 1.62 162 1.62 166 1.63 164 1.63
46 0.486 0.667 0.111- 172 1.62 157 1.62 159 1.63 173 1.63
47 0.333 0.819 0.222- 119 1.62 176 1.62 175 1.63 120 1.63
48 0.514 0.847 0.000- 186 1.62 177 1.62 172 1.63 188 1.63
49 0.486 0.667 0.444- 178 1.62 163 1.62 165 1.63 179 1.63
50 0.333 0.819 0.556- 182 1.62 125 1.62 126 1.63 181 1.63
51 0.514 0.847 0.333- 174 1.62 183 1.62 176 1.63 178 1.63
52 0.486 0.667 0.778- 169 1.62 184 1.62 185 1.63 171 1.63
53 0.333 0.819 0.889- 188 1.62 131 1.62 187 1.63 132 1.63
54 0.514 0.847 0.667- 180 1.62 189 1.62 184 1.63 182 1.63
55 0.819 0.000 0.111- 190 1.62 229 1.62 191 1.63 231 1.63
56 0.667 0.153 0.222- 137 1.62 194 1.62 193 1.63 138 1.63
57 0.847 0.181 0.000- 195 1.62 204 1.62 206 1.63 190 1.63
58 0.819 0.000 0.444- 196 1.62 235 1.62 237 1.63 197 1.63
59 0.667 0.153 0.556- 200 1.62 143 1.62 144 1.63 199 1.63
60 0.847 0.181 0.333- 201 1.62 192 1.62 194 1.63 196 1.63
61 0.819 0.000 0.778- 241 1.62 202 1.62 203 1.63 243 1.63
62 0.667 0.153 0.889- 206 1.62 149 1.62 205 1.63 150 1.63
63 0.847 0.181 0.667- 207 1.62 198 1.62 202 1.63 200 1.63
64 0.819 0.333 0.111- 208 1.62 193 1.62 209 1.63 195 1.63
65 0.667 0.486 0.222- 155 1.62 212 1.62 211 1.63 156 1.63
66 0.847 0.514 0.000- 213 1.62 222 1.62 224 1.63 208 1.63
67 0.819 0.333 0.444- 214 1.62 199 1.62 201 1.63 215 1.63
68 0.667 0.486 0.556- 218 1.62 161 1.62 162 1.63 217 1.63
69 0.847 0.514 0.333- 219 1.62 210 1.62 212 1.63 214 1.63
70 0.819 0.333 0.778- 205 1.62 220 1.62 221 1.63 207 1.63
71 0.667 0.486 0.889- 224 1.62 167 1.62 168 1.63 223 1.63
72 0.847 0.514 0.667- 225 1.62 216 1.62 220 1.63 218 1.63
73 0.819 0.667 0.111- 226 1.62 211 1.62 227 1.63 213 1.63
74 0.667 0.819 0.222- 173 1.62 230 1.62 229 1.63 174 1.63
75 0.847 0.847 0.000- 240 1.62 231 1.62 242 1.63 226 1.63
76 0.819 0.667 0.444- 232 1.62 217 1.62 219 1.63 233 1.63
77 0.667 0.819 0.556- 236 1.62 179 1.62 180 1.63 235 1.63
78 0.847 0.847 0.333- 228 1.62 237 1.62 230 1.63 232 1.63
79 0.819 0.667 0.778- 223 1.62 238 1.62 239 1.63 225 1.63
80 0.667 0.819 0.889- 242 1.62 185 1.62 241 1.63 186 1.63
81 0.847 0.847 0.667- 243 1.62 234 1.62 238 1.63 236 1.63
82 0.135 0.096 0.077- 1 1.62 3 1.63
83 0.238 0.039 0.188- 29 1.62 1 1.63
84 0.294 0.198 0.299- 6 1.62 29 1.63
85 0.039 0.238 0.146- 10 1.62 2 1.63
86 0.096 0.135 0.257- 2 1.62 6 1.63
87 0.198 0.294 0.034- 3 1.62 10 1.63
88 0.135 0.096 0.410- 4 1.62 6 1.63
89 0.238 0.039 0.521- 32 1.62 4 1.63
90 0.294 0.198 0.632- 9 1.62 32 1.63
91 0.039 0.238 0.479- 13 1.62 5 1.63
92 0.096 0.135 0.590- 5 1.62 9 1.63
93 0.198 0.294 0.368- 6 1.62 13 1.63
94 0.135 0.096 0.743- 7 1.62 9 1.63
95 0.238 0.039 0.854- 35 1.62 7 1.63
96 0.294 0.198 0.966- 3 1.62 35 1.63
97 0.039 0.238 0.812- 16 1.62 8 1.63
98 0.096 0.135 0.923- 8 1.62 3 1.63
99 0.198 0.294 0.701- 9 1.62 16 1.63
100 0.135 0.429 0.077- 10 1.62 12 1.63
101 0.238 0.373 0.188- 38 1.62 10 1.63
102 0.294 0.532 0.299- 15 1.62 38 1.63
103 0.039 0.571 0.146- 19 1.62 11 1.63
104 0.096 0.468 0.257- 11 1.62 15 1.63
105 0.198 0.627 0.034- 12 1.62 19 1.63
106 0.135 0.429 0.410- 13 1.62 15 1.63
107 0.238 0.373 0.521- 41 1.62 13 1.63
108 0.294 0.532 0.632- 18 1.62 41 1.63
109 0.039 0.571 0.479- 22 1.62 14 1.63
110 0.096 0.468 0.590- 14 1.62 18 1.63
111 0.198 0.627 0.368- 15 1.62 22 1.63
112 0.135 0.429 0.743- 16 1.62 18 1.63
113 0.238 0.373 0.854- 44 1.62 16 1.63
114 0.294 0.532 0.966- 12 1.62 44 1.63
115 0.039 0.571 0.812- 25 1.62 17 1.63
116 0.096 0.468 0.923- 17 1.62 12 1.63
117 0.198 0.627 0.701- 18 1.62 25 1.63
118 0.135 0.762 0.077- 19 1.62 21 1.63
119 0.238 0.706 0.188- 47 1.62 19 1.63
120 0.294 0.865 0.299- 24 1.62 47 1.63
121 0.039 0.904 0.146- 1 1.62 20 1.63
122 0.096 0.802 0.257- 20 1.62 24 1.63
123 0.198 0.961 0.034- 21 1.62 1 1.63
124 0.135 0.762 0.410- 22 1.62 24 1.63
125 0.238 0.706 0.521- 50 1.62 22 1.63
126 0.294 0.865 0.632- 27 1.62 50 1.63
127 0.039 0.904 0.479- 4 1.62 23 1.63
128 0.096 0.802 0.590- 23 1.62 27 1.63
129 0.198 0.961 0.368- 24 1.62 4 1.63
130 0.135 0.762 0.743- 25 1.62 27 1.63
131 0.238 0.706 0.854- 53 1.62 25 1.63
132 0.294 0.865 0.966- 21 1.62 53 1.63
133 0.039 0.904 0.812- 7 1.62 26 1.63
134 0.096 0.802 0.923- 26 1.62 21 1.63
135 0.198 0.961 0.701- 27 1.62 7 1.63
136 0.468 0.096 0.077- 28 1.62 30 1.63
137 0.571 0.039 0.188- 56 1.62 28 1.63
138 0.627 0.198 0.299- 33 1.62 56 1.63
139 0.373 0.238 0.146- 37 1.62 29 1.63
140 0.429 0.135 0.257- 29 1.62 33 1.63
141 0.532 0.294 0.034- 30 1.62 37 1.63
142 0.468 0.096 0.410- 31 1.62 33 1.63
143 0.571 0.039 0.521- 59 1.62 31 1.63
144 0.627 0.198 0.632- 36 1.62 59 1.63
145 0.373 0.238 0.479- 40 1.62 32 1.63
146 0.429 0.135 0.590- 32 1.62 36 1.63
147 0.532 0.294 0.368- 33 1.62 40 1.63
148 0.468 0.096 0.743- 34 1.62 36 1.63
149 0.571 0.039 0.854- 62 1.62 34 1.63
150 0.627 0.198 0.966- 30 1.62 62 1.63
151 0.373 0.238 0.812- 43 1.62 35 1.63
152 0.429 0.135 0.923- 35 1.62 30 1.63
153 0.532 0.294 0.701- 36 1.62 43 1.63
154 0.468 0.429 0.077- 37 1.62 39 1.63
155 0.571 0.373 0.188- 65 1.62 37 1.63
156 0.627 0.532 0.299- 42 1.62 65 1.63
157 0.373 0.571 0.146- 46 1.62 38 1.63
158 0.429 0.468 0.257- 38 1.62 42 1.63
159 0.532 0.627 0.034- 39 1.62 46 1.63
160 0.468 0.429 0.410- 40 1.62 42 1.63
161 0.571 0.373 0.521- 68 1.62 40 1.63
162 0.627 0.532 0.632- 45 1.62 68 1.63
163 0.373 0.571 0.479- 49 1.62 41 1.63
164 0.429 0.468 0.590- 41 1.62 45 1.63
165 0.532 0.627 0.368- 42 1.62 49 1.63
166 0.468 0.429 0.743- 43 1.62 45 1.63
167 0.571 0.373 0.854- 71 1.62 43 1.63
168 0.627 0.532 0.966- 39 1.62 71 1.63
169 0.373 0.571 0.812- 52 1.62 44 1.63
170 0.429 0.468 0.923- 44 1.62 39 1.63
171 0.532 0.627 0.701- 45 1.62 52 1.63
172 0.468 0.762 0.077- 46 1.62 48 1.63
173 0.571 0.706 0.188- 74 1.62 46 1.63
174 0.627 0.865 0.299- 51 1.62 74 1.63
175 0.373 0.904 0.146- 28 1.62 47 1.63
176 0.429 0.802 0.257- 47 1.62 51 1.63
177 0.532 0.961 0.034- 48 1.62 28 1.63
178 0.468 0.762 0.410- 49 1.62 51 1.63
179 0.571 0.706 0.521- 77 1.62 49 1.63
180 0.627 0.865 0.632- 54 1.62 77 1.63
181 0.373 0.904 0.479- 31 1.62 50 1.63
182 0.429 0.802 0.590- 50 1.62 54 1.63
183 0.532 0.961 0.368- 51 1.62 31 1.63
184 0.468 0.762 0.743- 52 1.62 54 1.63
185 0.571 0.706 0.854- 80 1.62 52 1.63
186 0.627 0.865 0.966- 48 1.62 80 1.63
187 0.373 0.904 0.812- 34 1.62 53 1.63
188 0.429 0.802 0.923- 53 1.62 48 1.63
189 0.532 0.961 0.701- 54 1.62 34 1.63
190 0.802 0.096 0.077- 55 1.62 57 1.63
191 0.904 0.039 0.188- 2 1.62 55 1.63
192 0.961 0.198 0.299- 60 1.62 2 1.63
193 0.706 0.238 0.146- 64 1.62 56 1.63
194 0.762 0.135 0.257- 56 1.62 60 1.63
195 0.865 0.294 0.034- 57 1.62 64 1.63
196 0.802 0.096 0.410- 58 1.62 60 1.63
197 0.904 0.039 0.521- 5 1.62 58 1.63
198 0.961 0.198 0.632- 63 1.62 5 1.63
199 0.706 0.238 0.479- 67 1.62 59 1.63
200 0.762 0.135 0.590- 59 1.62 63 1.63
201 0.865 0.294 0.368- 60 1.62 67 1.63
202 0.802 0.096 0.743- 61 1.62 63 1.63
203 0.904 0.039 0.854- 8 1.62 61 1.63
204 0.961 0.198 0.966- 57 1.62 8 1.63
205 0.706 0.238 0.812- 70 1.62 62 1.63
206 0.762 0.135 0.923- 62 1.62 57 1.63
207 0.865 0.294 0.701- 63 1.62 70 1.63
208 0.802 0.429 0.077- 64 1.62 66 1.63
209 0.904 0.373 0.188- 11 1.62 64 1.63
210 0.961 0.532 0.299- 69 1.62 11 1.63
211 0.706 0.571 0.146- 73 1.62 65 1.63
212 0.762 0.468 0.257- 65 1.62 69 1.63
213 0.865 0.627 0.034- 66 1.62 73 1.63
214 0.802 0.429 0.410- 67 1.62 69 1.63
215 0.904 0.373 0.521- 14 1.62 67 1.63
216 0.961 0.532 0.632- 72 1.62 14 1.63
217 0.706 0.571 0.479- 76 1.62 68 1.63
218 0.762 0.468 0.590- 68 1.62 72 1.63
219 0.865 0.627 0.368- 69 1.62 76 1.63
220 0.802 0.429 0.743- 70 1.62 72 1.63
221 0.904 0.373 0.854- 17 1.62 70 1.63
222 0.961 0.532 0.966- 66 1.62 17 1.63
223 0.706 0.571 0.812- 79 1.62 71 1.63
224 0.762 0.468 0.923- 71 1.62 66 1.63
225 0.865 0.627 0.701- 72 1.62 79 1.63
226 0.802 0.762 0.077- 73 1.62 75 1.63
227 0.904 0.706 0.188- 20 1.62 73 1.63
228 0.961 0.865 0.299- 78 1.62 20 1.63
229 0.706 0.904 0.146- 55 1.62 74 1.63
230 0.762 0.802 0.257- 74 1.62 78 1.63
231 0.865 0.961 0.034- 75 1.62 55 1.63
232 0.802 0.762 0.410- 76 1.62 78 1.63
233 0.904 0.706 0.521- 23 1.62 76 1.63
234 0.961 0.865 0.632- 81 1.62 23 1.63
235 0.706 0.904 0.479- 58 1.62 77 1.63
236 0.762 0.802 0.590- 77 1.62 81 1.63
237 0.865 0.961 0.368- 78 1.62 58 1.63
238 0.802 0.762 0.743- 79 1.62 81 1.63
239 0.904 0.706 0.854- 26 1.62 79 1.63
240 0.961 0.865 0.966- 75 1.62 26 1.63
241 0.706 0.904 0.812- 61 1.62 80 1.63
242 0.762 0.802 0.923- 80 1.62 75 1.63
243 0.865 0.961 0.701- 81 1.62 61 1.63
LATTYP: Found a hexagonal cell.
ALAT = 14.4313214424
C/A-ratio = 1.1112962083
Lattice vectors:
A1 = ( 14.4313214400, 0.0000000000, 0.0000000000)
A2 = ( -7.2156607200, 12.4978909800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.0374728000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a hexagonal cell.
ALAT = 4.8104404327
C/A-ratio = 1.1112962083
Lattice vectors:
A1 = ( 4.8104404319, 0.0000000000, 0.0000000000)
A2 = ( -2.4052202159, 4.1659636183, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 5.3458242132)
27 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_2 .
The point group associated with its full space group is D_3 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a hexagonal cell.
ALAT = 4.8104404327
C/A-ratio = 1.1112962083
Lattice vectors:
A1 = ( 4.8104404319, 0.0000000000, 0.0000000000)
A2 = ( -2.4052202159, 4.1659636183, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 5.3458242132)
27 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_2 .
The point group associated with its full space group is D_3 .
Subroutine INISYM returns: Found 6 space group operations
(whereof 2 operations are pure point group operations),
and found 27 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 107.1310
direct lattice vectors reciprocal lattice vectors
4.810440432 0.000000000 0.000000000 0.207881173 0.120020251 0.000000000
-2.405220216 4.165963618 0.000000000 0.000000000 0.240040502 0.000000000
0.000000000 0.000000000 5.345824213 0.000000000 0.000000000 0.187061894
length of vectors
4.810440432 4.810440433 5.345824213 0.240040502 0.240040502 0.187061894
position of ions in fractional coordinates (direct lattice)
0.458027255 0.000000000 0.333333333
0.541972775 0.541972775 0.000000000
0.000000000 0.458027255 0.666666667
0.404907274 0.286516653 0.229839632
0.713483347 0.118390621 0.563172966
0.286516653 0.404907274 0.770160398
0.118390621 0.713483377 0.436827064
0.595092726 0.881609409 0.103493701
0.881609409 0.595092756 0.896506329
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 21
3 29
4 82
5 83
6 86
7 121
8 123
9 240
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 1.000000 180.000000 -0.500000 -0.866025 0.000000 0.000000 0.000000 0.000000
3 1.000000 120.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.111111
4 1.000000 120.000000 0.000000 0.000000 1.000000 0.000000 0.000000 -0.111111
5 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -0.111111
6 1.000000 180.000000 0.500000 -0.866025 0.000000 0.000000 0.000000 0.111111
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 3.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034647 0.020003 0.000000 3.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 784
number of dos NEDOS = 301 number of ions NIONS = 243
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 414720
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4993
dimension x,y,z NGX = 72 NGY = 72 NGZ = 80
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 160
support grid NGXF= 144 NGYF= 144 NGZF= 160
ions per type = 81 162
NGX,Y,Z is equivalent to a cutoff of 8.29, 8.29, 8.29 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.59, 16.59, 16.59 a.u.
SYSTEM = (SiO2)81 LSDA+U 3x3x3 (U-J 7.9eV)
POSCAR = (SiO2)81 LSDA+U 3x3x3 (U-J 7.9eV)
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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 23.53 23.53 26.15*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.476E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1296.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.32E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.90 80.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.252709 2.367277 21.351353 1.569280
Thomas-Fermi vector in A = 2.386597
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
LDA+U is selected, type is set to LDAUTYPE = 2
angular momentum for each species LDAUL = 1 -1
U (eV) for each species LDAUU = 7.9 0.0
J (eV) for each species LDAUJ = 0.0 0.0
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 136
reciprocal 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 : 2892.54
direct lattice vectors reciprocal lattice vectors
14.431321440 0.000000000 0.000000000 0.069293724 0.040006750 0.000000000
-7.215660720 12.497890980 0.000000000 0.000000000 0.080013500 0.000000000
0.000000000 0.000000000 16.037472800 0.000000000 0.000000000 0.062353964
length of vectors
14.431321440 14.431321442 16.037472800 0.080013500 0.080013500 0.062353964
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.03464686 0.02000338 0.00000000 0.750
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 -0.00000000 0.00000000 0.750
position of ions in fractional coordinates (direct lattice)
0.15267575 0.00000000 0.11111111
0.00000000 0.15267575 0.22222222
0.18065759 0.18065759 0.00000000
0.15267575 0.00000000 0.44444444
0.00000000 0.15267575 0.55555556
0.18065759 0.18065759 0.33333333
0.15267575 0.00000000 0.77777778
0.00000000 0.15267575 0.88888889
0.18065759 0.18065759 0.66666667
0.15267575 0.33333333 0.11111111
0.00000000 0.48600908 0.22222222
0.18065759 0.51399092 0.00000000
0.15267575 0.33333333 0.44444444
0.00000000 0.48600908 0.55555556
0.18065759 0.51399092 0.33333333
0.15267575 0.33333333 0.77777778
0.00000000 0.48600908 0.88888889
0.18065759 0.51399092 0.66666667
0.15267575 0.66666667 0.11111111
0.00000000 0.81934241 0.22222222
0.18065759 0.84732425 0.00000000
0.15267575 0.66666667 0.44444444
0.00000000 0.81934241 0.55555556
0.18065759 0.84732425 0.33333333
0.15267575 0.66666667 0.77777778
0.00000000 0.81934241 0.88888889
0.18065759 0.84732425 0.66666667
0.48600908 0.00000000 0.11111111
0.33333333 0.15267575 0.22222222
0.51399092 0.18065759 0.00000000
0.48600908 0.00000000 0.44444444
0.33333333 0.15267575 0.55555556
0.51399092 0.18065759 0.33333333
0.48600908 0.00000000 0.77777778
0.33333333 0.15267575 0.88888889
0.51399092 0.18065759 0.66666667
0.48600908 0.33333333 0.11111111
0.33333333 0.48600908 0.22222222
0.51399092 0.51399092 0.00000000
0.48600908 0.33333333 0.44444444
0.33333333 0.48600908 0.55555556
0.51399092 0.51399092 0.33333333
0.48600908 0.33333333 0.77777778
0.33333333 0.48600908 0.88888889
0.51399092 0.51399092 0.66666667
0.48600908 0.66666667 0.11111111
0.33333333 0.81934241 0.22222222
0.51399092 0.84732425 0.00000000
0.48600908 0.66666667 0.44444444
0.33333333 0.81934241 0.55555556
0.51399092 0.84732425 0.33333333
0.48600908 0.66666667 0.77777778
0.33333333 0.81934241 0.88888889
0.51399092 0.84732425 0.66666667
0.81934241 0.00000000 0.11111111
0.66666667 0.15267575 0.22222222
0.84732425 0.18065759 0.00000000
0.81934241 0.00000000 0.44444444
0.66666667 0.15267575 0.55555556
0.84732425 0.18065759 0.33333333
0.81934241 0.00000000 0.77777778
0.66666667 0.15267575 0.88888889
0.84732425 0.18065759 0.66666667
0.81934241 0.33333333 0.11111111
0.66666667 0.48600908 0.22222222
0.84732425 0.51399092 0.00000000
0.81934241 0.33333333 0.44444444
0.66666667 0.48600908 0.55555556
0.84732425 0.51399092 0.33333333
0.81934241 0.33333333 0.77777778
0.66666667 0.48600908 0.88888889
0.84732425 0.51399092 0.66666667
0.81934241 0.66666667 0.11111111
0.66666667 0.81934241 0.22222222
0.84732425 0.84732425 0.00000000
0.81934241 0.66666667 0.44444444
0.66666667 0.81934241 0.55555556
0.84732425 0.84732425 0.33333333
0.81934241 0.66666667 0.77777778
0.66666667 0.81934241 0.88888889
0.84732425 0.84732425 0.66666667
0.13496909 0.09550555 0.07661321
0.23782778 0.03946354 0.18772432
0.29386979 0.19836424 0.29883543
0.03946354 0.23782778 0.14560902
0.09550555 0.13496909 0.25672013
0.19836424 0.29386979 0.03449790
0.13496909 0.09550555 0.40994654
0.23782778 0.03946354 0.52105765
0.29386979 0.19836424 0.63216876
0.03946354 0.23782778 0.47894235
0.09550555 0.13496909 0.59005346
0.19836424 0.29386979 0.36783124
0.13496909 0.09550555 0.74327987
0.23782778 0.03946354 0.85439098
0.29386979 0.19836424 0.96550210
0.03946354 0.23782778 0.81227568
0.09550555 0.13496909 0.92338679
0.19836424 0.29386979 0.70116457
0.13496909 0.42883888 0.07661321
0.23782778 0.37279688 0.18772432
0.29386979 0.53169757 0.29883543
0.03946354 0.57116112 0.14560902
0.09550555 0.46830243 0.25672013
0.19836424 0.62720312 0.03449790
0.13496909 0.42883888 0.40994654
0.23782778 0.37279688 0.52105765
0.29386979 0.53169757 0.63216876
0.03946354 0.57116112 0.47894235
0.09550555 0.46830243 0.59005346
0.19836424 0.62720312 0.36783124
0.13496909 0.42883888 0.74327987
0.23782778 0.37279688 0.85439098
0.29386979 0.53169757 0.96550210
0.03946354 0.57116112 0.81227568
0.09550555 0.46830243 0.92338679
0.19836424 0.62720312 0.70116457
0.13496909 0.76217222 0.07661321
0.23782778 0.70613021 0.18772432
0.29386979 0.86503091 0.29883543
0.03946354 0.90449445 0.14560902
0.09550555 0.80163576 0.25672013
0.19836424 0.96053646 0.03449790
0.13496909 0.76217222 0.40994654
0.23782778 0.70613021 0.52105765
0.29386979 0.86503091 0.63216876
0.03946354 0.90449445 0.47894235
0.09550555 0.80163576 0.59005346
0.19836424 0.96053646 0.36783124
0.13496909 0.76217222 0.74327987
0.23782778 0.70613021 0.85439098
0.29386979 0.86503091 0.96550210
0.03946354 0.90449445 0.81227568
0.09550555 0.80163576 0.92338679
0.19836424 0.96053646 0.70116457
0.46830243 0.09550555 0.07661321
0.57116112 0.03946354 0.18772432
0.62720312 0.19836424 0.29883543
0.37279688 0.23782778 0.14560902
0.42883888 0.13496909 0.25672013
0.53169757 0.29386979 0.03449790
0.46830243 0.09550555 0.40994654
0.57116112 0.03946354 0.52105765
0.62720312 0.19836424 0.63216876
0.37279688 0.23782778 0.47894235
0.42883888 0.13496909 0.59005346
0.53169757 0.29386979 0.36783124
0.46830243 0.09550555 0.74327987
0.57116112 0.03946354 0.85439098
0.62720312 0.19836424 0.96550210
0.37279688 0.23782778 0.81227568
0.42883888 0.13496909 0.92338679
0.53169757 0.29386979 0.70116457
0.46830243 0.42883888 0.07661321
0.57116112 0.37279688 0.18772432
0.62720312 0.53169757 0.29883543
0.37279688 0.57116112 0.14560902
0.42883888 0.46830243 0.25672013
0.53169757 0.62720312 0.03449790
0.46830243 0.42883888 0.40994654
0.57116112 0.37279688 0.52105765
0.62720312 0.53169757 0.63216876
0.37279688 0.57116112 0.47894235
0.42883888 0.46830243 0.59005346
0.53169757 0.62720312 0.36783124
0.46830243 0.42883888 0.74327987
0.57116112 0.37279688 0.85439098
0.62720312 0.53169757 0.96550210
0.37279688 0.57116112 0.81227568
0.42883888 0.46830243 0.92338679
0.53169757 0.62720312 0.70116457
0.46830243 0.76217222 0.07661321
0.57116112 0.70613021 0.18772432
0.62720312 0.86503091 0.29883543
0.37279688 0.90449445 0.14560902
0.42883888 0.80163576 0.25672013
0.53169757 0.96053646 0.03449790
0.46830243 0.76217222 0.40994654
0.57116112 0.70613021 0.52105765
0.62720312 0.86503091 0.63216876
0.37279688 0.90449445 0.47894235
0.42883888 0.80163576 0.59005346
0.53169757 0.96053646 0.36783124
0.46830243 0.76217222 0.74327987
0.57116112 0.70613021 0.85439098
0.62720312 0.86503091 0.96550210
0.37279688 0.90449445 0.81227568
0.42883888 0.80163576 0.92338679
0.53169757 0.96053646 0.70116457
0.80163576 0.09550555 0.07661321
0.90449445 0.03946354 0.18772432
0.96053646 0.19836424 0.29883543
0.70613021 0.23782778 0.14560902
0.76217222 0.13496909 0.25672013
0.86503091 0.29386979 0.03449790
0.80163576 0.09550555 0.40994654
0.90449445 0.03946354 0.52105765
0.96053646 0.19836424 0.63216876
0.70613021 0.23782778 0.47894235
0.76217222 0.13496909 0.59005346
0.86503091 0.29386979 0.36783124
0.80163576 0.09550555 0.74327987
0.90449445 0.03946354 0.85439098
0.96053646 0.19836424 0.96550210
0.70613021 0.23782778 0.81227568
0.76217222 0.13496909 0.92338679
0.86503091 0.29386979 0.70116457
0.80163576 0.42883888 0.07661321
0.90449445 0.37279688 0.18772432
0.96053646 0.53169757 0.29883543
0.70613021 0.57116112 0.14560902
0.76217222 0.46830243 0.25672013
0.86503091 0.62720312 0.03449790
0.80163576 0.42883888 0.40994654
0.90449445 0.37279688 0.52105765
0.96053646 0.53169757 0.63216876
0.70613021 0.57116112 0.47894235
0.76217222 0.46830243 0.59005346
0.86503091 0.62720312 0.36783124
0.80163576 0.42883888 0.74327987
0.90449445 0.37279688 0.85439098
0.96053646 0.53169757 0.96550210
0.70613021 0.57116112 0.81227568
0.76217222 0.46830243 0.92338679
0.86503091 0.62720312 0.70116457
0.80163576 0.76217222 0.07661321
0.90449445 0.70613021 0.18772432
0.96053646 0.86503091 0.29883543
0.70613021 0.90449445 0.14560902
0.76217222 0.80163576 0.25672013
0.86503091 0.96053646 0.03449790
0.80163576 0.76217222 0.40994654
0.90449445 0.70613021 0.52105765
0.96053646 0.86503091 0.63216876
0.70613021 0.90449445 0.47894235
0.76217222 0.80163576 0.59005346
0.86503091 0.96053646 0.36783124
0.80163576 0.76217222 0.74327987
0.90449445 0.70613021 0.85439098
0.96053646 0.86503091 0.96550210
0.70613021 0.90449445 0.81227568
0.76217222 0.80163576 0.92338679
0.86503091 0.96053646 0.70116457
position of ions in cartesian coordinates (Angst):
2.20331282 0.00000000 1.78194140
-1.10165641 1.90812488 3.56388281
1.30356388 2.25783886 0.00000000
2.20331282 0.00000000 7.12776562
-1.10165641 1.90812488 8.90970718
1.30356388 2.25783886 5.34582421
2.20331282 0.00000000 12.47358999
-1.10165641 1.90812488 14.25553140
1.30356388 2.25783886 10.69164859
-0.20190739 4.16596362 1.78194140
-3.50687663 6.07408850 3.56388281
-1.10165634 6.42380248 0.00000000
-0.20190739 4.16596362 7.12776562
-3.50687663 6.07408850 8.90970718
-1.10165634 6.42380248 5.34582421
-0.20190739 4.16596362 12.47358999
-3.50687663 6.07408850 14.25553140
-1.10165634 6.42380248 10.69164859
-2.60712768 8.33192736 1.78194140
-5.91209684 10.24005212 3.56388281
-3.50687656 10.58976610 0.00000000
-2.60712768 8.33192736 7.12776562
-5.91209684 10.24005212 8.90970718
-3.50687656 10.58976610 5.34582421
-2.60712768 8.33192736 12.47358999
-5.91209684 10.24005212 14.25553140
-3.50687656 10.58976610 10.69164859
7.01375326 0.00000000 1.78194140
3.70878402 1.90812488 3.56388281
6.11400431 2.25783886 0.00000000
7.01375326 0.00000000 7.12776562
3.70878402 1.90812488 8.90970718
6.11400431 2.25783886 5.34582421
7.01375326 0.00000000 12.47358999
3.70878402 1.90812488 14.25553140
6.11400431 2.25783886 10.69164859
4.60853304 4.16596362 1.78194140
1.30356380 6.07408850 3.56388281
3.70878409 6.42380248 0.00000000
4.60853304 4.16596362 7.12776562
1.30356380 6.07408850 8.90970718
3.70878409 6.42380248 5.34582421
4.60853304 4.16596362 12.47358999
1.30356380 6.07408850 14.25553140
3.70878409 6.42380248 10.69164859
2.20331275 8.33192736 1.78194140
-1.10165641 10.24005212 3.56388281
1.30356388 10.58976610 0.00000000
2.20331275 8.33192736 7.12776562
-1.10165641 10.24005212 8.90970718
1.30356388 10.58976610 5.34582421
2.20331275 8.33192736 12.47358999
-1.10165641 10.24005212 14.25553140
1.30356388 10.58976610 10.69164859
11.82419369 0.00000000 1.78194140
8.51922460 1.90812488 3.56388281
10.92444474 2.25783886 0.00000000
11.82419369 0.00000000 7.12776562
8.51922460 1.90812488 8.90970718
10.92444474 2.25783886 5.34582421
11.82419369 0.00000000 12.47358999
8.51922460 1.90812488 14.25553140
10.92444474 2.25783886 10.69164859
9.41897347 4.16596362 1.78194140
6.11400438 6.07408850 3.56388281
8.51922452 6.42380248 0.00000000
9.41897347 4.16596362 7.12776562
6.11400438 6.07408850 8.90970718
8.51922452 6.42380248 5.34582421
9.41897347 4.16596362 12.47358999
6.11400438 6.07408850 14.25553140
8.51922452 6.42380248 10.69164859
7.01375318 8.33192736 1.78194140
3.70878416 10.24005212 3.56388281
6.11400431 10.58976610 0.00000000
7.01375318 8.33192736 7.12776562
3.70878416 10.24005212 8.90970718
6.11400431 10.58976610 5.34582421
7.01375318 8.33192736 12.47358999
3.70878416 10.24005212 14.25553140
6.11400431 10.58976610 10.69164859
1.25864668 1.19361795 1.22868227
3.14741363 0.49321102 3.01062368
2.80960035 2.47913465 4.79256508
-1.14657354 2.97234567 2.33520070
0.40438013 1.68682897 4.11714210
0.74219341 3.67275260 0.55325913
1.25864668 1.19361795 6.57450648
3.14741363 0.49321102 8.35644789
2.80960035 2.47913465 10.13838929
-1.14657354 2.97234567 7.68102491
0.40438013 1.68682897 9.46296632
0.74219341 3.67275260 5.89908351
1.25864668 1.19361795 11.92033070
3.14741363 0.49321102 13.70227210
2.80960035 2.47913465 15.48421367
-1.14657354 2.97234567 13.02684912
0.40438013 1.68682897 14.80879053
0.74219341 3.67275260 11.24490772
-1.14657354 5.35958157 1.22868227
0.74219334 4.65917476 3.01062368
0.40438013 6.64509826 4.79256508
-3.55179383 7.13830941 2.33520070
-2.00084016 5.85279272 4.11714210
-1.66302681 7.83871622 0.55325913
-1.14657354 5.35958157 6.57450648
0.74219334 4.65917476 8.35644789
0.40438013 6.64509826 10.13838929
-3.55179383 7.13830941 7.68102491
-2.00084016 5.85279272 9.46296632
-1.66302681 7.83871622 5.89908351
-1.14657354 5.35958157 11.92033070
0.74219334 4.65917476 13.70227210
0.40438013 6.64509826 15.48421367
-3.55179383 7.13830941 13.02684912
-2.00084016 5.85279272 14.80879053
-1.66302681 7.83871622 11.24490772
-3.55179383 9.52554531 1.22868227
-1.66302688 8.82513838 3.01062368
-2.00084016 10.81106201 4.79256508
-5.95701404 11.30427303 2.33520070
-4.40606037 10.01875633 4.11714210
-4.06824709 12.00467996 0.55325913
-3.55179383 9.52554531 6.57450648
-1.66302688 8.82513838 8.35644789
-2.00084016 10.81106201 10.13838929
-5.95701404 11.30427303 7.68102491
-4.40606037 10.01875633 9.46296632
-4.06824709 12.00467996 5.89908351
-3.55179383 9.52554531 11.92033070
-1.66302688 8.82513838 13.70227210
-2.00084016 10.81106201 15.48421367
-5.95701404 11.30427303 13.02684912
-4.40606037 10.01875633 14.80879053
-4.06824709 12.00467996 11.24490772
6.06908725 1.19361795 1.22868227
7.95785420 0.49321102 3.01062368
7.62004078 2.47913465 4.79256508
3.66386704 2.97234567 2.33520070
5.21482056 1.68682897 4.11714210
5.55263384 3.67275260 0.55325913
6.06908725 1.19361795 6.57450648
7.95785420 0.49321102 8.35644789
7.62004078 2.47913465 10.13838929
3.66386704 2.97234567 7.68102491
5.21482056 1.68682897 9.46296632
5.55263384 3.67275260 5.89908351
6.06908725 1.19361795 11.92033070
7.95785420 0.49321102 13.70227210
7.62004078 2.47913465 15.48421367
3.66386704 2.97234567 13.02684912
5.21482056 1.68682897 14.80879053
5.55263384 3.67275260 11.24490772
3.66386704 5.35958157 1.22868227
5.55263391 4.65917476 3.01062368
5.21482056 6.64509826 4.79256508
1.25864675 7.13830941 2.33520070
2.80960027 5.85279272 4.11714210
3.14741363 7.83871622 0.55325913
3.66386704 5.35958157 6.57450648
5.55263391 4.65917476 8.35644789
5.21482056 6.64509826 10.13838929
1.25864675 7.13830941 7.68102491
2.80960027 5.85279272 9.46296632
3.14741363 7.83871622 5.89908351
3.66386704 5.35958157 11.92033070
5.55263391 4.65917476 13.70227210
5.21482056 6.64509826 15.48421367
1.25864675 7.13830941 13.02684912
2.80960027 5.85279272 14.80879053
3.14741363 7.83871622 11.24490772
1.25864675 9.52554531 1.22868227
3.14741370 8.82513838 3.01062368
2.80960027 10.81106201 4.79256508
-1.14657347 11.30427303 2.33520070
0.40438006 10.01875633 4.11714210
0.74219334 12.00467996 0.55325913
1.25864675 9.52554531 6.57450648
3.14741370 8.82513838 8.35644789
2.80960027 10.81106201 10.13838929
-1.14657347 11.30427303 7.68102491
0.40438006 10.01875633 9.46296632
0.74219334 12.00467996 5.89908351
1.25864675 9.52554531 11.92033070
3.14741370 8.82513838 13.70227210
2.80960027 10.81106201 15.48421367
-1.14657347 11.30427303 13.02684912
0.40438006 10.01875633 14.80879053
0.74219334 12.00467996 11.24490772
10.87952768 1.19361795 1.22868227
12.76829463 0.49321102 3.01062368
12.43048135 2.47913465 4.79256508
8.47430747 2.97234567 2.33520070
10.02526114 1.68682897 4.11714210
10.36307442 3.67275260 0.55325913
10.87952768 1.19361795 6.57450648
12.76829463 0.49321102 8.35644789
12.43048135 2.47913465 10.13838929
8.47430747 2.97234567 7.68102491
10.02526114 1.68682897 9.46296632
10.36307442 3.67275260 5.89908351
10.87952768 1.19361795 11.92033070
12.76829463 0.49321102 13.70227210
12.43048135 2.47913465 15.48421367
8.47430747 2.97234567 13.02684912
10.02526114 1.68682897 14.80879053
10.36307442 3.67275260 11.24490772
8.47430747 5.35958157 1.22868227
10.36307435 4.65917476 3.01062368
10.02526114 6.64509826 4.79256508
6.06908718 7.13830941 2.33520070
7.62004085 5.85279272 4.11714210
7.95785420 7.83871622 0.55325913
8.47430747 5.35958157 6.57450648
10.36307435 4.65917476 8.35644789
10.02526114 6.64509826 10.13838929
6.06908718 7.13830941 7.68102491
7.62004085 5.85279272 9.46296632
7.95785420 7.83871622 5.89908351
8.47430747 5.35958157 11.92033070
10.36307435 4.65917476 13.70227210
10.02526114 6.64509826 15.48421367
6.06908718 7.13830941 13.02684912
7.62004085 5.85279272 14.80879053
7.95785420 7.83871622 11.24490772
6.06908718 9.52554531 1.22868227
7.95785413 8.82513838 3.01062368
7.62004085 10.81106201 4.79256508
3.66386696 11.30427303 2.33520070
5.21482063 10.01875633 4.11714210
5.55263391 12.00467996 0.55325913
6.06908718 9.52554531 6.57450648
7.95785413 8.82513838 8.35644789
7.62004085 10.81106201 10.13838929
3.66386696 11.30427303 7.68102491
5.21482063 10.01875633 9.46296632
5.55263391 12.00467996 5.89908351
6.06908718 9.52554531 11.92033070
7.95785413 8.82513838 13.70227210
7.62004085 10.81106201 15.48421367
3.66386696 11.30427303 13.02684912
5.21482063 10.01875633 14.80879053
5.55263391 12.00467996 11.24490772
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 52631
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 52524
maximum and minimum number of plane-waves per node : 52631 52524
maximum number of plane-waves: 52631
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 26
IXMIN= -24 IYMIN= -23 IZMIN= -26
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 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 328515. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 218140. kBytes
fftplans : 6226. kBytes
grid : 24482. kBytes
one-center: 746. kBytes
wavefun : 48921. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 53
(NGX =144 NGY =144 NGZ =160)
gives a total of 117077 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1296.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 576 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.124
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0124: real time 0.0124
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1330: real time 0.1334
SETDIJ: cpu time 0.0112: real time 0.0112
EDDAV: cpu time 363.9108: real time 364.1527
--------------------------------------------
LOOP: cpu time 364.0559: real time 364.2983
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7735769E+04 (-0.6059191E+05)
number of electron 1296.0000000 magnetization
augmentation part 1296.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -23430.70561928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3824.75777935
PAW double counting = 63279.04302504 -62128.03696743
entropy T*S EENTRO = 0.00424967
eigenvalues EBANDS = -292.63688802
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7735.76911901 eV
energy without entropy = 7735.76486934 energy(sigma->0) = 7735.76770245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 414.9526: real time 415.0758
--------------------------------------------
LOOP: cpu time 414.9538: real time 415.0770
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.9114683E+04 (-0.8961564E+04)
number of electron 1296.0000000 magnetization
augmentation part 1296.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -23430.70561928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3824.75777935
PAW double counting = 63279.04302504 -62128.03696743
entropy T*S EENTRO = 0.06209048
eigenvalues EBANDS = -9407.37793036
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1378.91408252 eV
energy without entropy = -1378.97617300 energy(sigma->0) = -1378.93477935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 404.7680: real time 404.8562
--------------------------------------------
LOOP: cpu time 404.7674: real time 404.8556
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.5570071E+03 (-0.5551658E+03)
number of electron 1296.0000000 magnetization
augmentation part 1296.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -23430.70561928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3824.75777935
PAW double counting = 63279.04302504 -62128.03696743
entropy T*S EENTRO = 0.60541367
eigenvalues EBANDS = -9964.92835404
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1935.92118302 eV
energy without entropy = -1936.52659668 energy(sigma->0) = -1936.12298757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 415.6578: real time 415.8345
--------------------------------------------
LOOP: cpu time 415.6579: real time 415.8345
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.8640675E+01 (-0.8616737E+01)
number of electron 1296.0000000 magnetization
augmentation part 1296.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -23430.70561928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3824.75777935
PAW double counting = 63279.04302504 -62128.03696743
entropy T*S EENTRO = 0.60620404
eigenvalues EBANDS = -9973.56981937
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1944.56185798 eV
energy without entropy = -1945.16806201 energy(sigma->0) = -1944.76392599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 409.9606: real time 410.1744
CHARGE: cpu time 1.4993: real time 1.5002
MIXING: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 411.4625: real time 411.6773
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.1751072E+00 (-0.1749069E+00)
number of electron 1295.9996807 magnetization
augmentation part 120.3597039 magnetization
Broyden mixing:
rms(total) = 0.11969E+02 rms(broyden)= 0.11962E+02
rms(prec ) = 0.13101E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -23430.70561928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3824.75777935
PAW double counting = 63279.04302504 -62128.03696743
entropy T*S EENTRO = 0.60620199
eigenvalues EBANDS = -9973.74492456
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1944.73696522 eV
energy without entropy = -1945.34316720 energy(sigma->0) = -1944.93903255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1207: real time 0.1208
SETDIJ: cpu time 0.0111: real time 0.0111
EDDAV: cpu time 398.6963: real time 398.8871
CHARGE: cpu time 1.5030: real time 1.5043
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 400.3356: real time 400.5277
eigenvalue-minimisations : 3556
total energy-change (2. order) : 0.2786704E+03 (-0.1197664E+03)
number of electron 1295.9997290 magnetization
augmentation part 96.6206842 magnetization
Broyden mixing:
rms(total) = 0.50036E+01 rms(broyden)= 0.49991E+01
rms(prec ) = 0.51115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
1.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -26359.46325722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4023.88842435
PAW double counting = 91393.13199675 -90293.27134031
entropy T*S EENTRO = 0.54092196
eigenvalues EBANDS = -6914.23680096
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1666.06651575 eV
energy without entropy = -1666.60743770 energy(sigma->0) = -1666.24682306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1206: real time 0.1206
SETDIJ: cpu time 0.0110: real time 0.0110
EDDAV: cpu time 443.5855: real time 443.7473
CHARGE: cpu time 1.5067: real time 1.5069
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 445.2285: real time 445.3905
eigenvalue-minimisations : 4060
total energy-change (2. order) :-0.2785569E+01 (-0.3852601E+01)
number of electron 1295.9997322 magnetization
augmentation part 94.4508119 magnetization
Broyden mixing:
rms(total) = 0.18717E+01 rms(broyden)= 0.18712E+01
rms(prec ) = 0.19579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
1.1970 1.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -26697.11887642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4048.11147373
PAW double counting = 112635.37672850 -111527.80401784
entropy T*S EENTRO = 0.53498912
eigenvalues EBANDS = -6611.29592174
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1668.85208496 eV
energy without entropy = -1669.38707408 energy(sigma->0) = -1669.03041467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1203: real time 0.1203
SETDIJ: cpu time 0.0110: real time 0.0110
EDDAV: cpu time 404.1983: real time 404.3655
CHARGE: cpu time 1.5528: real time 1.5537
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 405.8873: real time 406.0555
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.8682025E+00 (-0.1276199E+00)
number of electron 1295.9997311 magnetization
augmentation part 94.9855518 magnetization
Broyden mixing:
rms(total) = 0.88181E+00 rms(broyden)= 0.88181E+00
rms(prec ) = 0.93342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
1.0863 1.0863 2.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -26747.36543470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4052.43568952
PAW double counting = 119684.78801120 -118571.08944820
entropy T*S EENTRO = 0.53742793
eigenvalues EBANDS = -6572.37007288
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1669.72028744 eV
energy without entropy = -1670.25771538 energy(sigma->0) = -1669.89943009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1205: real time 0.1207
SETDIJ: cpu time 0.0111: real time 0.0111
EDDAV: cpu time 388.5284: real time 388.7581
CHARGE: cpu time 1.5077: real time 1.5088
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 390.1727: real time 390.4037
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.6583673E+00 (-0.9169139E-01)
number of electron 1295.9997312 magnetization
augmentation part 94.8586102 magnetization
Broyden mixing:
rms(total) = 0.12481E+00 rms(broyden)= 0.12477E+00
rms(prec ) = 0.12702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
1.0730 1.0730 2.4356 2.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -26907.08717443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4065.13944827
PAW double counting = 127582.46440627 -126463.93239934
entropy T*S EENTRO = 0.53727253
eigenvalues EBANDS = -6430.84374773
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1670.37865475 eV
energy without entropy = -1670.91592728 energy(sigma->0) = -1670.55774559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1207: real time 0.1208
SETDIJ: cpu time 0.0111: real time 0.0110
EDDAV: cpu time 409.5595: real time 409.6738
CHARGE: cpu time 1.5026: real time 1.5029
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 411.1993: real time 411.3140
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.3087304E-01 (-0.7033431E-02)
number of electron 1295.9997315 magnetization
augmentation part 94.7173017 magnetization
Broyden mixing:
rms(total) = 0.45601E-01 rms(broyden)= 0.45503E-01
rms(prec ) = 0.48836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
0.9533 1.0963 1.0963 2.7335 2.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -26926.29634816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4066.43431025
PAW double counting = 127023.96956015 -125905.69429908
entropy T*S EENTRO = 0.53688422
eigenvalues EBANDS = -6412.70317485
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1670.40952779 eV
energy without entropy = -1670.94641202 energy(sigma->0) = -1670.58848920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1206: real time 0.1206
SETDIJ: cpu time 0.0110: real time 0.0110
EDDAV: cpu time 406.5591: real time 406.7295
CHARGE: cpu time 1.5024: real time 1.5027
MIXING: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 408.1986: real time 408.3693
eigenvalue-minimisations : 3668
total energy-change (2. order) :-0.3821272E-03 (-0.1426962E-02)
number of electron 1295.9997313 magnetization
augmentation part 94.7985383 magnetization
Broyden mixing:
rms(total) = 0.55459E-02 rms(broyden)= 0.50984E-02
rms(prec ) = 0.55065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
2.7516 2.3772 1.3048 1.0949 1.0949 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -26920.46753918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4066.06381317
PAW double counting = 126959.50686376 -125840.85365441
entropy T*S EENTRO = 0.53719908
eigenvalues EBANDS = -6418.54013201
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1670.40990992 eV
energy without entropy = -1670.94710900 energy(sigma->0) = -1670.58897628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1201: real time 0.1201
SETDIJ: cpu time 0.0110: real time 0.0110
EDDAV: cpu time 451.2138: real time 451.3029
CHARGE: cpu time 1.5055: real time 1.5057
MIXING: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 452.8561: real time 452.9456
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.2224982E-03 (-0.7151035E-04)
number of electron 1295.9997313 magnetization
augmentation part 94.8082037 magnetization
Broyden mixing:
rms(total) = 0.52673E-02 rms(broyden)= 0.48374E-02
rms(prec ) = 0.51587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
2.9552 2.5734 2.1875 1.1108 1.1108 1.0080 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1986.40557390
Ewald energy TEWEN = -53878.02523648
-Hartree energ DENC = -26920.31143970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4066.04047387
PAW double counting = 126952.72735701 -125834.06347530
entropy T*S EENTRO = 0.53720905
eigenvalues EBANDS = -6418.68379703
atomic energy EATOM = 78374.96320226
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1670.41013242 eV
energy without entropy = -1670.94734146 energy(sigma->0) = -1670.58920210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1200: real time 0.1200
SETDIJ: cpu time 0.0110: real time 0.0110