vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.04.26 18:53:40
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: Si81N2O160 optimize atom only LSDA+U 7.9
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 0.155 1.000 0.111- 82 1.59 121 1.59 83 1.60 123 1.60
2 0.000 0.155 0.222- 189 1.59 86 1.59 85 1.60 190 1.60
3 0.178 0.178 1.000- 96 1.59 87 1.59 98 1.60 82 1.60
4 0.155 0.999 0.444- 88 1.59 127 1.59 129 1.60 89 1.60
5 1.000 0.156 0.556- 92 1.59 195 1.59 196 1.60 91 1.60
6 0.178 0.178 0.334- 93 1.59 84 1.59 88 1.60 86 1.60
7 0.155 1.000 0.778- 94 1.59 133 1.59 135 1.60 95 1.60
8 1.000 0.156 0.889- 98 1.59 201 1.59 202 1.60 97 1.60
9 0.178 0.178 0.667- 99 1.59 90 1.59 92 1.60 94 1.60
10 0.155 0.333 0.111- 85 1.59 100 1.59 101 1.60 87 1.60
11 0.000 0.489 0.222- 207 1.59 104 1.59 103 1.60 208 1.60
12 0.178 0.511 0.000- 105 1.59 114 1.59 116 1.60 100 1.60
13 0.156 0.333 0.444- 106 1.59 91 1.59 107 1.60 93 1.60
14 0.001 0.489 0.556- 213 1.59 110 1.59 109 1.60 214 1.60
15 0.178 0.511 0.333- 102 1.59 111 1.59 106 1.60 104 1.60
16 0.155 0.333 0.778- 97 1.59 112 1.59 113 1.60 99 1.60
17 0.000 0.489 0.889- 116 1.59 219 1.59 115 1.60 220 1.60
18 0.179 0.511 0.667- 117 1.59 108 1.59 112 1.60 110 1.60
19 0.156 0.667 0.111- 118 1.59 103 1.59 119 1.60 105 1.60
20 1.000 0.822 0.222- 225 1.59 122 1.59 121 1.60 226 1.60
21 0.178 0.845 0.000- 132 1.59 123 1.59 134 1.60 118 1.60
22 0.156 0.667 0.444- 124 1.59 109 1.59 125 1.60 111 1.60
23 0.999 0.822 0.555- 128 1.59 231 1.59 232 1.60 127 1.60
24 0.178 0.844 0.333- 120 1.59 129 1.59 122 1.60 124 1.60
25 0.156 0.667 0.777- 130 1.59 115 1.59 131 1.60 117 1.60
26 0.000 0.823 0.890- 237 1.59 134 1.59 238 1.60 133 1.60
27 0.178 0.845 0.666- 135 1.59 126 1.59 130 1.60 128 1.60
28 0.489 0.000 0.111- 136 1.59 174 1.59 176 1.60 137 1.60
29 0.333 0.155 0.222- 83 1.59 140 1.59 139 1.60 84 1.60
30 0.511 0.178 1.000- 141 1.59 150 1.59 152 1.60 136 1.60
31 0.489 0.000 0.444- 243 1.59 142 1.59 143 1.60 181 1.60
32 0.332 0.154 0.555- 146 1.59 89 1.59 90 1.60 145 1.60
33 0.510 0.177 0.332- 138 1.59 147 1.60 142 1.60 140 1.60
34 0.488 0.000 0.777- 148 1.59 185 1.59 187 1.60 149 1.60
35 0.333 0.156 0.889- 152 1.59 95 1.59 151 1.60 96 1.60
36 0.511 0.178 0.666- 144 1.59 153 1.59 146 1.60 148 1.60
37 0.489 0.333 0.111- 154 1.59 139 1.59 155 1.60 141 1.60
38 0.333 0.489 0.222- 101 1.59 158 1.59 157 1.60 102 1.60
39 0.511 0.511 1.000- 159 1.59 167 1.59 169 1.60 154 1.60
40 0.484 0.330 0.443- 160 1.59 145 1.60 147 1.60 242 1.72
41 0.334 0.489 0.556- 107 1.59 163 1.59 162 1.60 108 1.60
42 0.511 0.511 0.333- 164 1.59 156 1.59 158 1.60 160 1.60
43 0.489 0.333 0.778- 151 1.59 165 1.59 153 1.60 166 1.60
44 0.333 0.489 0.889- 169 1.59 113 1.59 168 1.60 114 1.60
45 0.511 0.511 0.667- 170 1.59 161 1.60 165 1.60 163 1.60
46 0.489 0.667 0.111- 171 1.59 157 1.59 159 1.60 172 1.60
47 0.333 0.822 0.222- 119 1.59 175 1.59 174 1.60 120 1.60
48 0.511 0.845 1.000- 176 1.59 184 1.59 171 1.60 186 1.60
49 0.489 0.667 0.444- 162 1.59 177 1.59 178 1.60 164 1.60
50 0.333 0.822 0.556- 180 1.59 125 1.59 126 1.60 243 1.60
51 0.511 0.844 0.333- 173 1.59 181 1.59 175 1.60 177 1.60
52 0.489 0.667 0.778- 182 1.59 168 1.59 183 1.60 170 1.60
53 0.334 0.822 0.889- 186 1.59 131 1.59 185 1.60 132 1.60
54 0.511 0.845 0.667- 187 1.59 179 1.59 182 1.60 180 1.60
55 0.822 0.000 0.111- 227 1.59 188 1.59 229 1.60 189 1.60
56 0.667 0.156 0.222- 192 1.59 137 1.59 191 1.60 138 1.60
57 0.844 0.178 1.000- 202 1.59 193 1.59 188 1.60 204 1.60
58 0.822 0.000 0.444- 194 1.59 233 1.59 195 1.60 235 1.60
59 0.667 0.156 0.556- 143 1.59 198 1.59 144 1.60 197 1.60
60 0.845 0.178 0.334- 190 1.59 199 1.59 194 1.60 192 1.60
61 0.822 0.000 0.778- 239 1.59 200 1.59 201 1.60 241 1.60
62 0.667 0.156 0.889- 149 1.59 204 1.59 203 1.60 150 1.60
63 0.844 0.178 0.667- 205 1.59 196 1.59 198 1.60 200 1.60
64 0.822 0.333 0.111- 206 1.59 191 1.59 193 1.60 207 1.60
65 0.666 0.489 0.222- 155 1.59 210 1.59 209 1.60 156 1.60
66 0.845 0.511 0.000- 211 1.59 220 1.59 222 1.60 206 1.60
67 0.823 0.334 0.445- 197 1.59 212 1.59 199 1.60 213 1.60
68 0.669 0.490 0.556- 216 1.59 215 1.60 161 1.60 242 1.71
69 0.844 0.511 0.333- 208 1.59 217 1.59 210 1.60 212 1.60
70 0.823 0.334 0.778- 203 1.59 218 1.59 205 1.60 219 1.60
71 0.667 0.489 0.889- 166 1.59 222 1.59 167 1.60 221 1.60
72 0.849 0.515 0.668- 223 1.59 214 1.59 216 1.59 218 1.60
73 0.822 0.667 0.111- 224 1.59 209 1.59 225 1.60 211 1.60
74 0.667 0.822 0.222- 172 1.59 228 1.59 227 1.60 173 1.60
75 0.845 0.845 0.000- 229 1.59 238 1.59 224 1.60 240 1.60
76 0.822 0.666 0.444- 230 1.59 215 1.60 217 1.60 231 1.60
77 0.667 0.822 0.556- 178 1.59 234 1.59 179 1.60 233 1.60
78 0.844 0.845 0.333- 226 1.59 235 1.59 230 1.60 228 1.60
79 0.823 0.668 0.779- 236 1.59 221 1.59 237 1.60 223 1.60
80 0.667 0.822 0.889- 183 1.59 240 1.59 239 1.60 184 1.60
81 0.845 0.844 0.667- 241 1.59 232 1.59 236 1.60 234 1.60
82 0.138 0.090 0.072- 1 1.59 3 1.60
83 0.242 0.047 0.183- 29 1.59 1 1.60
84 0.286 0.195 0.294- 6 1.59 29 1.60
85 0.047 0.242 0.151- 10 1.59 2 1.60
86 0.091 0.138 0.262- 2 1.59 6 1.60
87 0.195 0.286 0.039- 3 1.59 10 1.60
88 0.138 0.091 0.405- 4 1.59 6 1.60
89 0.240 0.045 0.517- 32 1.59 4 1.60
90 0.286 0.195 0.627- 9 1.59 32 1.60
91 0.047 0.243 0.484- 13 1.59 5 1.60
92 0.091 0.138 0.595- 5 1.59 9 1.60
93 0.195 0.286 0.373- 6 1.59 13 1.60
94 0.138 0.091 0.738- 7 1.59 9 1.60
95 0.242 0.048 0.850- 35 1.59 7 1.60
96 0.286 0.195 0.961- 3 1.59 35 1.60
97 0.047 0.243 0.817- 16 1.59 8 1.60
98 0.091 0.138 0.928- 8 1.59 3 1.60
99 0.195 0.286 0.706- 9 1.59 16 1.60
100 0.138 0.424 0.072- 10 1.59 12 1.60
101 0.243 0.381 0.183- 38 1.59 10 1.60
102 0.286 0.529 0.294- 15 1.59 38 1.60
103 0.047 0.576 0.151- 19 1.59 11 1.60
104 0.091 0.472 0.262- 11 1.59 15 1.60
105 0.195 0.619 0.040- 12 1.59 19 1.60
106 0.138 0.424 0.405- 13 1.59 15 1.60
107 0.243 0.381 0.516- 41 1.59 13 1.60
108 0.287 0.529 0.628- 18 1.59 41 1.60
109 0.048 0.576 0.484- 22 1.59 14 1.60
110 0.093 0.471 0.594- 14 1.59 18 1.60
111 0.195 0.619 0.373- 15 1.59 22 1.60
112 0.138 0.424 0.738- 16 1.59 18 1.60
113 0.243 0.381 0.850- 44 1.59 16 1.60
114 0.286 0.528 0.961- 12 1.59 44 1.60
115 0.048 0.576 0.817- 25 1.59 17 1.60
116 0.091 0.472 0.928- 17 1.59 12 1.60
117 0.195 0.619 0.706- 18 1.59 25 1.60
118 0.138 0.758 0.072- 19 1.59 21 1.60
119 0.243 0.714 0.183- 47 1.59 19 1.60
120 0.286 0.862 0.294- 24 1.59 47 1.60
121 0.047 0.909 0.150- 1 1.59 20 1.60
122 0.091 0.805 0.262- 20 1.59 24 1.60
123 0.195 0.953 0.039- 21 1.59 1 1.60
124 0.138 0.757 0.405- 22 1.59 24 1.60
125 0.243 0.714 0.516- 50 1.59 22 1.60
126 0.286 0.862 0.627- 27 1.59 50 1.60
127 0.046 0.908 0.483- 4 1.59 23 1.60
128 0.091 0.805 0.595- 23 1.59 27 1.60
129 0.195 0.952 0.373- 24 1.59 4 1.60
130 0.138 0.757 0.738- 25 1.59 27 1.60
131 0.243 0.714 0.849- 53 1.59 25 1.60
132 0.286 0.862 0.960- 21 1.59 53 1.60
133 0.047 0.909 0.817- 7 1.59 26 1.60
134 0.091 0.805 0.928- 26 1.59 21 1.60
135 0.195 0.952 0.706- 27 1.59 7 1.60
136 0.472 0.091 0.072- 28 1.59 30 1.60
137 0.576 0.047 0.183- 56 1.59 28 1.60
138 0.619 0.195 0.294- 33 1.59 56 1.60
139 0.381 0.242 0.150- 37 1.59 29 1.60
140 0.423 0.136 0.261- 29 1.59 33 1.60
141 0.528 0.286 0.039- 30 1.59 37 1.60
142 0.472 0.091 0.405- 31 1.59 33 1.60
143 0.576 0.047 0.516- 59 1.59 31 1.60
144 0.619 0.194 0.627- 36 1.59 59 1.60
145 0.374 0.240 0.481- 40 1.60 32 1.60
146 0.423 0.138 0.594- 32 1.59 36 1.60
147 0.525 0.285 0.370- 33 1.60 40 1.60
148 0.470 0.090 0.737- 34 1.59 36 1.60
149 0.576 0.048 0.849- 62 1.59 34 1.60
150 0.619 0.195 0.961- 30 1.59 62 1.60
151 0.380 0.243 0.818- 43 1.59 35 1.60
152 0.424 0.138 0.928- 35 1.59 30 1.60
153 0.528 0.285 0.706- 36 1.59 43 1.60
154 0.472 0.424 0.072- 37 1.59 39 1.60
155 0.576 0.381 0.183- 65 1.59 37 1.60
156 0.619 0.528 0.295- 42 1.59 65 1.60
157 0.380 0.576 0.150- 46 1.59 38 1.60
158 0.424 0.472 0.261- 38 1.59 42 1.60
159 0.528 0.619 0.039- 39 1.59 46 1.60
160 0.469 0.423 0.405- 40 1.59 42 1.60
161 0.620 0.528 0.628- 45 1.60 68 1.60
162 0.381 0.576 0.484- 49 1.59 41 1.60
163 0.425 0.471 0.594- 41 1.59 45 1.60
164 0.528 0.619 0.373- 42 1.59 49 1.60
165 0.471 0.424 0.738- 43 1.59 45 1.60
166 0.576 0.381 0.850- 71 1.59 43 1.60
167 0.619 0.529 0.960- 39 1.59 71 1.60
168 0.381 0.576 0.817- 52 1.59 44 1.60
169 0.424 0.472 0.928- 44 1.59 39 1.60
170 0.529 0.619 0.706- 45 1.59 52 1.60
171 0.472 0.758 0.071- 46 1.59 48 1.60
172 0.576 0.714 0.183- 74 1.59 46 1.60
173 0.619 0.862 0.294- 51 1.59 74 1.60
174 0.381 0.909 0.150- 28 1.59 47 1.60
175 0.424 0.805 0.262- 47 1.59 51 1.60
176 0.529 0.953 0.039- 48 1.59 28 1.60
177 0.472 0.758 0.405- 49 1.59 51 1.60
178 0.576 0.714 0.516- 77 1.59 49 1.60
179 0.619 0.862 0.627- 54 1.59 77 1.60
180 0.424 0.805 0.595- 50 1.59 54 1.60
181 0.528 0.953 0.372- 51 1.59 31 1.60
182 0.472 0.757 0.738- 52 1.59 54 1.60
183 0.576 0.714 0.849- 80 1.59 52 1.60
184 0.619 0.862 0.960- 48 1.59 80 1.60
185 0.381 0.910 0.817- 34 1.59 53 1.60
186 0.424 0.805 0.928- 53 1.59 48 1.60
187 0.528 0.953 0.706- 54 1.59 34 1.60
188 0.805 0.091 0.072- 55 1.59 57 1.60
189 0.909 0.047 0.183- 2 1.59 55 1.60
190 0.953 0.195 0.294- 60 1.59 2 1.60
191 0.714 0.243 0.150- 64 1.59 56 1.60
192 0.758 0.139 0.262- 56 1.59 60 1.60
193 0.862 0.286 0.039- 57 1.59 64 1.60
194 0.805 0.091 0.405- 58 1.59 60 1.60
195 0.909 0.047 0.516- 5 1.59 58 1.60
196 0.953 0.195 0.627- 63 1.59 5 1.60
197 0.715 0.243 0.484- 67 1.59 59 1.60
198 0.757 0.138 0.595- 59 1.59 63 1.60
199 0.863 0.287 0.373- 60 1.59 67 1.60
200 0.805 0.091 0.738- 61 1.59 63 1.60
201 0.909 0.047 0.849- 8 1.59 61 1.60
202 0.952 0.195 0.961- 57 1.59 8 1.60
203 0.714 0.243 0.817- 70 1.59 62 1.60
204 0.757 0.138 0.928- 62 1.59 57 1.60
205 0.862 0.286 0.706- 63 1.59 70 1.60
206 0.805 0.424 0.072- 64 1.59 66 1.60
207 0.909 0.381 0.183- 11 1.59 64 1.60
208 0.952 0.528 0.294- 69 1.59 11 1.60
209 0.714 0.576 0.151- 73 1.59 65 1.60
210 0.757 0.471 0.262- 65 1.59 69 1.60
211 0.862 0.619 0.040- 66 1.59 73 1.60
212 0.805 0.424 0.405- 67 1.59 69 1.60
213 0.909 0.382 0.517- 14 1.59 67 1.60
214 0.957 0.530 0.629- 72 1.59 14 1.60
215 0.713 0.575 0.483- 76 1.60 68 1.60
216 0.765 0.480 0.595- 68 1.59 72 1.59
217 0.862 0.619 0.373- 69 1.59 76 1.60
218 0.806 0.425 0.738- 70 1.59 72 1.60
219 0.910 0.381 0.849- 17 1.59 70 1.60
220 0.953 0.529 0.961- 66 1.59 17 1.60
221 0.715 0.576 0.817- 79 1.59 71 1.60
222 0.757 0.472 0.928- 71 1.59 66 1.60
223 0.867 0.622 0.709- 72 1.59 79 1.60
224 0.805 0.757 0.072- 73 1.59 75 1.60
225 0.909 0.714 0.183- 20 1.59 73 1.60
226 0.952 0.862 0.294- 78 1.59 20 1.60
227 0.714 0.909 0.151- 55 1.59 74 1.60
228 0.757 0.805 0.262- 74 1.59 78 1.60
229 0.861 0.953 0.040- 75 1.59 55 1.60
230 0.805 0.757 0.405- 76 1.59 78 1.60
231 0.908 0.713 0.517- 23 1.59 76 1.60
232 0.953 0.862 0.627- 81 1.59 23 1.60
233 0.714 0.909 0.484- 58 1.59 77 1.60
234 0.757 0.805 0.595- 77 1.59 81 1.60
235 0.862 0.953 0.373- 78 1.59 58 1.60
236 0.805 0.757 0.738- 79 1.59 81 1.60
237 0.908 0.715 0.852- 26 1.59 79 1.60
238 0.954 0.864 0.962- 75 1.59 26 1.60
239 0.714 0.909 0.817- 61 1.59 80 1.60
240 0.758 0.805 0.928- 80 1.59 75 1.60
241 0.862 0.953 0.706- 81 1.59 61 1.60
242 0.575 0.367 0.522- 68 1.71 40 1.72
243 0.381 0.909 0.484- 31 1.59 50 1.60
LATTYP: Found a hexagonal cell.
ALAT = 14.5034897328
C/A-ratio = 1.1175910445
Lattice vectors:
A1 = ( 14.5034897300, 0.0000000000, 0.0000000000)
A2 = ( -7.2517448600, 12.5603905500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.2089702400)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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 : 2952.7799
direct lattice vectors reciprocal lattice vectors
14.503489730 0.000000000 0.000000000 0.068948923 0.039807679 0.000000000
-7.251744860 12.560390550 0.000000000 0.000000000 0.079615359 0.000000000
0.000000000 0.000000000 16.208970240 0.000000000 0.000000000 0.061694234
length of vectors
14.503489730 14.503489728 16.208970240 0.079615359 0.079615359 0.061694234
position of ions in fractional coordinates (direct lattice)
0.154920290 0.999707900 0.110798700
0.000037450 0.155467430 0.222433340
0.177594530 0.177780020 0.999961930
0.154529500 0.999149250 0.444487980
0.999938410 0.155579540 0.555558330
0.177941780 0.177627840 0.333506730
0.155439200 0.999965750 0.777827020
0.999883450 0.155528810 0.888811080
0.177635920 0.177758900 0.666682570
0.155312080 0.333268230 0.111105710
0.000001730 0.488821860 0.222231970
0.177817910 0.511167600 0.000062600
0.155668590 0.333346560 0.444489950
0.001366870 0.489280600 0.556034040
0.177896650 0.511217710 0.333344090
0.155491510 0.333353780 0.777787360
0.000170490 0.489013430 0.888860770
0.178559500 0.511163840 0.666528300
0.155515510 0.666706690 0.111193040
0.999844620 0.822069480 0.222182830
0.178202760 0.844669510 0.000037480
0.155628250 0.666767050 0.444487650
0.999471660 0.821761640 0.555413200
0.177764660 0.844431180 0.333311260
0.155635090 0.666659470 0.777460320
0.000298160 0.823185290 0.889821840
0.177733810 0.844523770 0.666422020
0.488921160 0.000086940 0.111093920
0.332885230 0.154901300 0.221920050
0.511156340 0.177843410 0.999948100
0.488871050 0.000115350 0.444359290
0.331596550 0.154455040 0.555053970
0.510070860 0.176687140 0.332383060
0.488478660 0.000470530 0.777055900
0.333191970 0.155525420 0.889063550
0.510613180 0.178102920 0.665532620
0.488764490 0.333273070 0.111008440
0.333273970 0.489198810 0.221884930
0.511269870 0.511324840 0.999916740
0.484162220 0.330241240 0.442842990
0.333701740 0.488846540 0.555574490
0.510540140 0.510846270 0.333241340
0.488626290 0.333182070 0.777955860
0.333352910 0.488938370 0.888892120
0.511196290 0.510959770 0.666664640
0.488680840 0.666867710 0.110996530
0.333345990 0.822179280 0.222231930
0.511363720 0.844831500 0.999762600
0.488876830 0.666683550 0.444498450
0.333463930 0.822378940 0.555502840
0.511103890 0.844496810 0.333338140
0.488938940 0.666685520 0.777707320
0.333541370 0.822437630 0.888538230
0.511251880 0.844600090 0.666571650
0.821986430 0.000187120 0.111324740
0.666738860 0.155638220 0.222217340
0.844220760 0.177729500 0.999864290
0.822158700 0.000085220 0.444450370
0.666631500 0.155522320 0.555539670
0.844820970 0.178309380 0.333688710
0.822153190 0.000030860 0.777688790
0.666655670 0.155955360 0.888556580
0.844440290 0.177871460 0.666618510
0.822227790 0.333321980 0.111030030
0.666423690 0.488602350 0.222446170
0.844528010 0.511222850 0.000021980
0.822666740 0.333802640 0.444961400
0.669497340 0.489749700 0.556417410
0.844446160 0.511064500 0.333370640
0.822564310 0.333858970 0.777645640
0.666776520 0.488981200 0.888756790
0.849361410 0.514606120 0.668104900
0.821935680 0.666573700 0.111312340
0.666523330 0.822122170 0.222287870
0.844680100 0.844884130 0.000268950
0.821867210 0.666416110 0.444283660
0.666755460 0.822256030 0.555566010
0.844425450 0.844516460 0.333320450
0.823177810 0.667534090 0.778843070
0.666883970 0.822234620 0.888841630
0.844560460 0.844458560 0.666700970
0.137554010 0.090466400 0.071537430
0.241754410 0.047151270 0.182639830
0.285933170 0.194692090 0.293987520
0.047418610 0.242466590 0.150634100
0.090817310 0.138111370 0.261750530
0.194932550 0.285835050 0.039364250
0.138079130 0.090546100 0.405295860
0.240413610 0.045324310 0.517212910
0.285659610 0.195091170 0.627211580
0.047459470 0.242597830 0.483757360
0.090632600 0.138173510 0.594895620
0.195270770 0.285793430 0.372754810
0.138061710 0.090687130 0.738419990
0.242481880 0.047505080 0.849594860
0.285793210 0.195033150 0.960921770
0.047385410 0.242657960 0.817122690
0.090733370 0.138327050 0.928092510
0.195125250 0.285880680 0.706057180
0.137842620 0.423909330 0.071705770
0.242568820 0.380988930 0.182687460
0.285976790 0.528615300 0.293908460
0.047409800 0.576018300 0.150575040
0.090771040 0.471530480 0.261623960
0.195140190 0.619198580 0.039512950
0.138428780 0.424137780 0.405072540
0.242629450 0.380844430 0.516364220
0.287085690 0.528518780 0.627965070
0.047627980 0.576011140 0.483983490
0.092524010 0.471321850 0.593891180
0.195184470 0.619296120 0.372704310
0.138225110 0.424114180 0.738325830
0.242583750 0.380881850 0.849514760
0.285923900 0.528453090 0.960733350
0.047684300 0.576116160 0.817150620
0.090871120 0.471691200 0.928257000
0.195250090 0.619088710 0.705743540
0.138473020 0.757584790 0.071760060
0.242543560 0.714119410 0.182943860
0.285899140 0.861824590 0.293988280
0.046966100 0.908791210 0.150159370
0.090754460 0.804934510 0.261526970
0.195344000 0.952743680 0.039269100
0.138107520 0.757367550 0.405077220
0.242731190 0.714244610 0.516194300
0.285928450 0.861920620 0.627230370
0.045928220 0.907998460 0.482966050
0.090768850 0.805042190 0.594516360
0.194986720 0.952462270 0.372728360
0.138113700 0.757244710 0.738009300
0.242851430 0.714333690 0.849115850
0.286086950 0.861827940 0.960468070
0.047368310 0.909283900 0.817372780
0.090930620 0.805212330 0.928490060
0.194901750 0.952385160 0.706078220
0.471547040 0.090816750 0.071740570
0.576064900 0.047498620 0.182840960
0.618867530 0.195261900 0.293727760
0.380790990 0.242405990 0.150498880
0.423004200 0.135926950 0.260635290
0.528449730 0.285906160 0.039280830
0.471559620 0.090977860 0.405005080
0.576034740 0.047422180 0.515982900
0.618952210 0.194496940 0.627455850
0.374457730 0.239603340 0.481289140
0.423368320 0.138337310 0.593769030
0.524803550 0.284974420 0.369835000
0.470307030 0.090317060 0.737052600
0.575729930 0.048410210 0.848707410
0.619245770 0.195298590 0.960547030
0.380496860 0.242844270 0.817524840
0.424024130 0.138194460 0.928249350
0.527964990 0.285448950 0.706370330
0.471536140 0.424037130 0.071536200
0.575916350 0.380728690 0.182655640
0.618734240 0.527549350 0.294537710
0.380331520 0.576311160 0.150164370
0.424488310 0.472269620 0.260784130
0.528424990 0.619254090 0.039460030
0.468689140 0.422914930 0.404601550
0.619712000 0.528234310 0.627598230
0.380771040 0.575968200 0.483870270
0.424749740 0.471423360 0.594444270
0.528361010 0.619035850 0.372775950
0.471406970 0.423988860 0.738399640
0.575804110 0.380882600 0.849617670
0.619426030 0.528961920 0.960373550
0.380868980 0.576039110 0.817168200
0.424159190 0.471687550 0.928199320
0.528546470 0.619075160 0.705950850
0.471684960 0.757722790 0.071467680
0.575577190 0.714157190 0.182907150
0.619261640 0.861884390 0.294086890
0.380901380 0.909246880 0.150485580
0.424050970 0.804725440 0.261564060
0.528624300 0.952850770 0.039234760
0.471611680 0.757514550 0.405162630
0.575913470 0.714150590 0.516287530
0.619404010 0.861886710 0.627360290
0.424279510 0.805035180 0.594716990
0.528302460 0.952660700 0.372456990
0.471591770 0.757360600 0.738221560
0.576073010 0.714146850 0.849444470
0.619481180 0.862077920 0.960482790
0.380780700 0.909579080 0.816878500
0.424407020 0.805272660 0.927916520
0.528454730 0.952621630 0.705838320
0.804655510 0.090839320 0.071774190
0.909097100 0.047492350 0.183061330
0.952669240 0.195277930 0.294125190
0.714152620 0.242584850 0.150413820
0.757603050 0.138871660 0.262036150
0.861802120 0.285884660 0.039266520
0.804961110 0.090988860 0.405252920
0.909164790 0.047452460 0.516252570
0.952606930 0.195254500 0.627352770
0.714503960 0.242614040 0.483804130
0.757498420 0.138200760 0.594799060
0.862733710 0.286535050 0.373308060
0.804791870 0.090767920 0.738354220
0.909190870 0.047457910 0.849430500
0.952296700 0.195007790 0.960529180
0.714407510 0.243489210 0.817145590
0.757126570 0.138203490 0.928089440
0.861770310 0.285962790 0.705938350
0.804859440 0.424023270 0.071670280
0.909272040 0.380782590 0.182801260
0.952491330 0.528287290 0.294055490
0.713862740 0.576078120 0.150937880
0.757292690 0.471279820 0.261666860
0.861631680 0.619048620 0.039689540
0.804839540 0.424166480 0.405311740
0.909189430 0.381611820 0.517168120
0.957059750 0.529930520 0.629454880
0.713201390 0.575109420 0.482987570
0.765087750 0.479795790 0.595003830
0.861860510 0.619309440 0.372534940
0.806164120 0.425244890 0.738284940
0.909608740 0.380902910 0.849447080
0.952596350 0.528618190 0.960541510
0.714518130 0.575647650 0.816664960
0.757422420 0.471665290 0.928315430
0.866980700 0.622118230 0.708655240
0.804864950 0.757391140 0.071715700
0.909005640 0.713897010 0.183048650
0.952489280 0.861910840 0.293873060
0.713954750 0.909284430 0.150621750
0.757212480 0.804654980 0.261634900
0.861495750 0.952709570 0.039627020
0.804852350 0.757433980 0.405084260
0.908236400 0.713408220 0.516621000
0.952662990 0.861882530 0.627301350
0.714082630 0.909212040 0.483731390
0.757465550 0.804812470 0.594932400
0.861666680 0.952600920 0.372629260
0.805088600 0.757280720 0.738387650
0.908164120 0.714985350 0.851895940
0.953640520 0.863611050 0.961563010
0.714151850 0.909177210 0.817006710
0.757811270 0.805152970 0.928290890
0.861827600 0.952520570 0.706028410
0.575015520 0.366710110 0.521642770
0.380778040 0.909393390 0.483699560
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
----------------------------------------------------------------------------------------
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
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034474 0.019904 0.000000 1.000000
0.034474 0.059712 0.000000 1.000000
0.000000 0.039808 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 776
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 = 2685 max aug-charges IRDMAX= 4895
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 = 81 160 2
NGX,Y,Z is equivalent to a cutoff of 8.25, 8.25, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.51, 16.51, 16.41 a.u.
SYSTEM = Si81N2O160 optimize atom only LSDA+U 7.
POSCAR = Si81N2O160 optimize atom only LSDA+U 7.9
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. 23.65 23.65 26.43*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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 = 2 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= -0.481E-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 14.00
Ionic Valenz
ZVAL = 4.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1294.0000 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. = 12.15 82.00
Fermi-wavevector in a.u.,A,eV,Ry = 1.243491 2.349857 21.038271 1.546269
Thomas-Fermi vector in A = 2.377799
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 0
U (eV) for each species LDAUU = 0.0 7.9 7.9
J (eV) for each species LDAUJ = 0.0 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 129
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 : 2952.78
direct lattice vectors reciprocal lattice vectors
14.503489730 0.000000000 0.000000000 0.068948923 0.039807679 0.000000000
-7.251744860 12.560390550 0.000000000 0.000000000 0.079615359 0.000000000
0.000000000 0.000000000 16.208970240 0.000000000 0.000000000 0.061694234
length of vectors
14.503489730 14.503489728 16.208970240 0.079615359 0.079615359 0.061694234
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.03447446 0.01990384 0.00000000 0.250
0.03447446 0.05971152 0.00000000 0.250
0.00000000 0.03980768 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.15492029 0.99970790 0.11079870
0.00003745 0.15546743 0.22243334
0.17759453 0.17778002 0.99996193
0.15452950 0.99914925 0.44448798
0.99993841 0.15557954 0.55555833
0.17794178 0.17762784 0.33350673
0.15543920 0.99996575 0.77782702
0.99988345 0.15552881 0.88881108
0.17763592 0.17775890 0.66668257
0.15531208 0.33326823 0.11110571
0.00000173 0.48882186 0.22223197
0.17781791 0.51116760 0.00006260
0.15566859 0.33334656 0.44448995
0.00136687 0.48928060 0.55603404
0.17789665 0.51121771 0.33334409
0.15549151 0.33335378 0.77778736
0.00017049 0.48901343 0.88886077
0.17855950 0.51116384 0.66652830
0.15551551 0.66670669 0.11119304
0.99984462 0.82206948 0.22218283
0.17820276 0.84466951 0.00003748
0.15562825 0.66676705 0.44448765
0.99947166 0.82176164 0.55541320
0.17776466 0.84443118 0.33331126
0.15563509 0.66665947 0.77746032
0.00029816 0.82318529 0.88982184
0.17773381 0.84452377 0.66642202
0.48892116 0.00008694 0.11109392
0.33288523 0.15490130 0.22192005
0.51115634 0.17784341 0.99994810
0.48887105 0.00011535 0.44435929
0.33159655 0.15445504 0.55505397
0.51007086 0.17668714 0.33238306
0.48847866 0.00047053 0.77705590
0.33319197 0.15552542 0.88906355
0.51061318 0.17810292 0.66553262
0.48876449 0.33327307 0.11100844
0.33327397 0.48919881 0.22188493
0.51126987 0.51132484 0.99991674
0.48416222 0.33024124 0.44284299
0.33370174 0.48884654 0.55557449
0.51054014 0.51084627 0.33324134
0.48862629 0.33318207 0.77795586
0.33335291 0.48893837 0.88889212
0.51119629 0.51095977 0.66666464
0.48868084 0.66686771 0.11099653
0.33334599 0.82217928 0.22223193
0.51136372 0.84483150 0.99976260
0.48887683 0.66668355 0.44449845
0.33346393 0.82237894 0.55550284
0.51110389 0.84449681 0.33333814
0.48893894 0.66668552 0.77770732
0.33354137 0.82243763 0.88853823
0.51125188 0.84460009 0.66657165
0.82198643 0.00018712 0.11132474
0.66673886 0.15563822 0.22221734
0.84422076 0.17772950 0.99986429
0.82215870 0.00008522 0.44445037
0.66663150 0.15552232 0.55553967
0.84482097 0.17830938 0.33368871
0.82215319 0.00003086 0.77768879
0.66665567 0.15595536 0.88855658
0.84444029 0.17787146 0.66661851
0.82222779 0.33332198 0.11103003
0.66642369 0.48860235 0.22244617
0.84452801 0.51122285 0.00002198
0.82266674 0.33380264 0.44496140
0.66949734 0.48974970 0.55641741
0.84444616 0.51106450 0.33337064
0.82256431 0.33385897 0.77764564
0.66677652 0.48898120 0.88875679
0.84936141 0.51460612 0.66810490
0.82193568 0.66657370 0.11131234
0.66652333 0.82212217 0.22228787
0.84468010 0.84488413 0.00026895
0.82186721 0.66641611 0.44428366
0.66675546 0.82225603 0.55556601
0.84442545 0.84451646 0.33332045
0.82317781 0.66753409 0.77884307
0.66688397 0.82223462 0.88884163
0.84456046 0.84445856 0.66670097
0.13755401 0.09046640 0.07153743
0.24175441 0.04715127 0.18263983
0.28593317 0.19469209 0.29398752
0.04741861 0.24246659 0.15063410
0.09081731 0.13811137 0.26175053
0.19493255 0.28583505 0.03936425
0.13807913 0.09054610 0.40529586
0.24041361 0.04532431 0.51721291
0.28565961 0.19509117 0.62721158
0.04745947 0.24259783 0.48375736
0.09063260 0.13817351 0.59489562
0.19527077 0.28579343 0.37275481
0.13806171 0.09068713 0.73841999
0.24248188 0.04750508 0.84959486
0.28579321 0.19503315 0.96092177
0.04738541 0.24265796 0.81712269
0.09073337 0.13832705 0.92809251
0.19512525 0.28588068 0.70605718
0.13784262 0.42390933 0.07170577
0.24256882 0.38098893 0.18268746
0.28597679 0.52861530 0.29390846
0.04740980 0.57601830 0.15057504
0.09077104 0.47153048 0.26162396
0.19514019 0.61919858 0.03951295
0.13842878 0.42413778 0.40507254
0.24262945 0.38084443 0.51636422
0.28708569 0.52851878 0.62796507
0.04762798 0.57601114 0.48398349
0.09252401 0.47132185 0.59389118
0.19518447 0.61929612 0.37270431
0.13822511 0.42411418 0.73832583
0.24258375 0.38088185 0.84951476
0.28592390 0.52845309 0.96073335
0.04768430 0.57611616 0.81715062
0.09087112 0.47169120 0.92825700
0.19525009 0.61908871 0.70574354
0.13847302 0.75758479 0.07176006
0.24254356 0.71411941 0.18294386
0.28589914 0.86182459 0.29398828
0.04696610 0.90879121 0.15015937
0.09075446 0.80493451 0.26152697
0.19534400 0.95274368 0.03926910
0.13810752 0.75736755 0.40507722
0.24273119 0.71424461 0.51619430
0.28592845 0.86192062 0.62723037
0.04592822 0.90799846 0.48296605
0.09076885 0.80504219 0.59451636
0.19498672 0.95246227 0.37272836
0.13811370 0.75724471 0.73800930
0.24285143 0.71433369 0.84911585
0.28608695 0.86182794 0.96046807
0.04736831 0.90928390 0.81737278
0.09093062 0.80521233 0.92849006
0.19490175 0.95238516 0.70607822
0.47154704 0.09081675 0.07174057
0.57606490 0.04749862 0.18284096
0.61886753 0.19526190 0.29372776
0.38079099 0.24240599 0.15049888
0.42300420 0.13592695 0.26063529
0.52844973 0.28590616 0.03928083
0.47155962 0.09097786 0.40500508
0.57603474 0.04742218 0.51598290
0.61895221 0.19449694 0.62745585
0.37445773 0.23960334 0.48128914
0.42336832 0.13833731 0.59376903
0.52480355 0.28497442 0.36983500
0.47030703 0.09031706 0.73705260
0.57572993 0.04841021 0.84870741
0.61924577 0.19529859 0.96054703
0.38049686 0.24284427 0.81752484
0.42402413 0.13819446 0.92824935
0.52796499 0.28544895 0.70637033
0.47153614 0.42403713 0.07153620
0.57591635 0.38072869 0.18265564
0.61873424 0.52754935 0.29453771
0.38033152 0.57631116 0.15016437
0.42448831 0.47226962 0.26078413
0.52842499 0.61925409 0.03946003
0.46868914 0.42291493 0.40460155
0.61971200 0.52823431 0.62759823
0.38077104 0.57596820 0.48387027
0.42474974 0.47142336 0.59444427
0.52836101 0.61903585 0.37277595
0.47140697 0.42398886 0.73839964
0.57580411 0.38088260 0.84961767
0.61942603 0.52896192 0.96037355
0.38086898 0.57603911 0.81716820
0.42415919 0.47168755 0.92819932
0.52854647 0.61907516 0.70595085
0.47168496 0.75772279 0.07146768
0.57557719 0.71415719 0.18290715
0.61926164 0.86188439 0.29408689
0.38090138 0.90924688 0.15048558
0.42405097 0.80472544 0.26156406
0.52862430 0.95285077 0.03923476
0.47161168 0.75751455 0.40516263
0.57591347 0.71415059 0.51628753
0.61940401 0.86188671 0.62736029
0.42427951 0.80503518 0.59471699
0.52830246 0.95266070 0.37245699
0.47159177 0.75736060 0.73822156
0.57607301 0.71414685 0.84944447
0.61948118 0.86207792 0.96048279
0.38078070 0.90957908 0.81687850
0.42440702 0.80527266 0.92791652
0.52845473 0.95262163 0.70583832
0.80465551 0.09083932 0.07177419
0.90909710 0.04749235 0.18306133
0.95266924 0.19527793 0.29412519
0.71415262 0.24258485 0.15041382
0.75760305 0.13887166 0.26203615
0.86180212 0.28588466 0.03926652
0.80496111 0.09098886 0.40525292
0.90916479 0.04745246 0.51625257
0.95260693 0.19525450 0.62735277
0.71450396 0.24261404 0.48380413
0.75749842 0.13820076 0.59479906
0.86273371 0.28653505 0.37330806
0.80479187 0.09076792 0.73835422
0.90919087 0.04745791 0.84943050
0.95229670 0.19500779 0.96052918
0.71440751 0.24348921 0.81714559
0.75712657 0.13820349 0.92808944
0.86177031 0.28596279 0.70593835
0.80485944 0.42402327 0.07167028
0.90927204 0.38078259 0.18280126
0.95249133 0.52828729 0.29405549
0.71386274 0.57607812 0.15093788
0.75729269 0.47127982 0.26166686
0.86163168 0.61904862 0.03968954
0.80483954 0.42416648 0.40531174
0.90918943 0.38161182 0.51716812
0.95705975 0.52993052 0.62945488
0.71320139 0.57510942 0.48298757
0.76508775 0.47979579 0.59500383
0.86186051 0.61930944 0.37253494
0.80616412 0.42524489 0.73828494
0.90960874 0.38090291 0.84944708
0.95259635 0.52861819 0.96054151
0.71451813 0.57564765 0.81666496
0.75742242 0.47166529 0.92831543
0.86698070 0.62211823 0.70865524
0.80486495 0.75739114 0.07171570
0.90900564 0.71389701 0.18304865
0.95248928 0.86191084 0.29387306
0.71395475 0.90928443 0.15062175
0.75721248 0.80465498 0.26163490
0.86149575 0.95270957 0.03962702
0.80485235 0.75743398 0.40508426
0.90823640 0.71340822 0.51662100
0.95266299 0.86188253 0.62730135
0.71408263 0.90921204 0.48373139
0.75746555 0.80481247 0.59493240
0.86166668 0.95260092 0.37262926
0.80508860 0.75728072 0.73838765
0.90816412 0.71498535 0.85189594
0.95364052 0.86361105 0.96156301
0.71415185 0.90917721 0.81700671
0.75781127 0.80515297 0.92829089
0.86182760 0.95252057 0.70602841
0.57501552 0.36671011 0.52164277
0.38077804 0.90939339 0.48369956
position of ions in cartesian coordinates (Angst):
-5.00274179 12.55672166 1.79593283
-1.12686698 1.95273164 3.60541539
1.28652510 2.23298648 16.20835316
-5.00435842 12.54970480 7.20469244
13.37437333 1.95413978 9.00502844
1.29266500 2.23107504 5.40580066
-4.99708565 12.55996036 12.60777502
13.37394410 1.95350260 14.40671234
1.28727855 2.23272121 10.80623794
-0.16420902 4.18597913 1.80090915
-3.54478632 6.13979347 3.60215139
-1.12787678 6.42046469 0.00101468
-0.15960641 4.18696298 7.20472437
-3.52831369 6.14555542 9.01273921
-1.12709816 6.42109409 5.40316443
-0.16222704 4.18705367 12.60713217
-3.54372793 6.14219966 14.40751777
-1.11709387 6.42041747 10.80373738
-2.57926921 8.37409641 1.80232468
8.53979805 10.32551373 3.60135488
-3.54076588 10.60937893 0.00060751
-2.57807180 8.37485455 7.20468709
8.53662121 10.32164714 9.00267603
-3.54539155 10.60638541 5.40263229
-2.57719246 8.37350331 12.60183119
-5.96520534 10.33952874 14.42309572
-3.54651042 10.60754838 10.80201469
7.09043256 0.00109200 1.80071804
3.70469281 1.94562082 3.59709549
6.12387569 2.23378269 16.20812899
7.08949976 0.00144884 7.20260651
3.68923862 1.94001562 8.99685328
6.11651742 2.21925948 5.38758713
7.08123307 0.00591004 12.59527596
3.70461565 1.95346002 14.41080462
6.11411608 2.23704223 10.78759843
4.67197949 4.18603992 1.79933250
1.28609065 6.14452811 3.59652623
3.70720003 6.42243969 16.20762068
4.62721657 4.14795895 7.17802885
1.29484938 6.14010346 9.00529037
3.70008686 6.41642866 5.40149896
4.67063502 4.18489692 12.60986338
1.28912420 6.14125688 14.40802592
3.70878026 6.41785427 10.80594731
2.25162306 8.37611888 1.79913945
-1.12755423 10.32689286 3.60215074
1.29005597 10.61141359 16.20512223
2.25580108 8.37380576 7.20486215
-1.12729157 10.32940067 9.00412900
1.28871462 10.60720975 5.40306799
2.25668760 8.37383051 12.60583481
-1.12659402 10.33013784 14.40228973
1.29011203 10.60850699 10.80444004
11.92031480 0.00235030 1.80445940
8.54139155 1.95487683 3.60191425
10.95529813 2.23235193 16.20677052
11.92355227 0.00107040 7.20408282
8.54067493 1.95342108 9.00472598
10.95979813 2.23963545 5.40875037
11.92386656 0.00038761 12.60553445
8.53788518 1.95886023 14.40258716
10.95745263 2.23413501 10.80519959
9.50800635 4.18665425 1.79968245
6.12224956 6.13703634 3.60562335
8.54134564 6.42115865 0.00035627
9.51088704 4.19269153 7.21236609
6.15850793 6.15144750 9.01895324
8.54130685 6.41916972 5.40359478
9.50899295 4.19339905 12.60483504
6.12461951 6.14179484 14.40583236
8.58691220 6.46365385 10.82929244
7.08711329 8.37242600 1.80425841
3.70509405 10.32617554 3.60305747
6.12392501 10.61207464 0.00435940
7.08726304 8.37044661 7.20138062
3.70749003 10.32785687 9.00515292
6.12289794 10.60745656 5.40278125
7.09816401 8.38448888 12.62424414
3.70950913 10.32758795 14.40720753
6.12527594 10.60672932 10.80653618
1.33897392 1.13629332 1.15954807
3.16435362 0.59223837 2.96040357
2.73517143 2.44540869 4.76523496
-1.07057052 3.04547507 2.44162364
0.31561951 1.73473275 4.24270655
0.75439938 3.59019986 0.63805396
1.34601203 1.13729438 6.56942853
3.15815599 0.56929104 8.38348867
2.72830983 2.45042129 10.16645383
-1.07092963 3.04712349 7.84120865
0.31248994 1.73551325 9.64264540
0.75960657 3.58967710 6.04197162
1.34473666 1.13906577 11.96902764
3.17233874 0.59668236 13.77105780
2.73066824 2.44969253 15.57555237
-1.07243981 3.04787875 13.24471736
0.31283803 1.73744177 15.04342387
0.75686331 3.59077299 11.44445982
-1.07488328 5.32446674 1.16227669
0.75525987 4.78536976 2.96117560
0.31427815 6.63961462 4.76395348
-3.48953020 7.23501481 2.44066634
-2.10292189 5.92260699 4.24065498
-1.66005638 7.77737599 0.64046423
-1.06803858 5.32733616 6.56580875
0.75718710 4.78355478 8.36973227
0.33106101 6.63840229 10.17866713
-3.48631391 7.23492488 7.84487399
-2.07598477 5.91998651 9.62636446
-1.66012150 7.77860113 6.04115307
-1.07082136 5.32703974 11.96750141
0.75625293 4.78402479 13.76975946
0.31468737 6.63757720 15.57249828
-3.48625865 7.23624397 13.24517008
-2.10263588 5.92462569 15.04609009
-1.65766570 7.77599598 11.43937604
-3.48546958 9.51556084 1.16315668
-1.66088373 8.96961869 2.96533158
-2.10319680 10.82485344 4.76524728
-5.90914964 11.41477253 2.43392876
-4.52092332 10.11029181 4.23908287
-4.07588439 11.96683271 0.63651167
-3.48919524 9.51283222 6.56588460
-1.65907036 8.97119125 8.36697805
-2.10346809 10.82605961 10.16675840
-5.91845370 11.40481528 7.82838233
-4.52149548 10.11164432 9.63649799
-4.07902548 11.96329810 6.04154289
-3.48821480 9.51128930 11.96237078
-1.65797244 8.97231013 13.76329354
-2.10049719 10.82489551 15.56819836
-5.90688905 11.42096090 13.24877107
-4.52038306 10.11378134 15.04986775
-4.07969866 11.96232956 11.44480086
6.18049775 1.14069385 1.16284076
8.01050349 0.59660122 2.96366368
7.55974939 2.45256572 4.76102452
3.76493182 3.04471391 2.43943187
5.14932951 1.70729558 4.22462966
5.59104671 3.59109303 0.63670180
6.17951188 1.14271745 6.56471529
8.01062039 0.59564110 8.36355147
7.56652484 2.44295753 10.17041320
3.69340155 3.00951153 7.80120135
5.13713120 1.73757064 9.62438454
5.54492111 3.57939001 5.99464451
6.16613690 1.13441755 11.94686366
7.99903464 0.60805114 13.75667315
7.56496912 2.45302656 15.56947822
3.75748761 3.05021887 13.25123580
5.14767865 1.73577639 15.04596609
5.58733185 3.58535029 11.44953566
3.76391049 5.32607196 1.15952814
5.59184955 4.78210104 2.96065983
5.14815241 6.62622587 4.77415298
1.33687280 7.23869325 2.43400980
2.73178306 5.93189087 4.22704220
3.17333375 7.77807322 0.63960645
3.73075696 5.31197669 6.55817448
5.15736619 6.63482924 10.17272103
1.34573443 7.23438554 7.84303881
2.74171156 5.92126152 9.63532948
3.17398844 7.77533204 6.04231428
3.76238711 5.32546567 11.96869779
5.58910556 4.78403421 13.77142753
5.14794218 6.64396830 15.56666629
1.34664068 7.23527619 13.24545503
2.73123069 5.92457985 15.04515515
3.17639319 7.77582579 11.44273632
1.34626563 9.51729417 1.15841750
3.16899213 8.97009322 2.96473655
2.73128914 10.82560455 4.76684565
-1.06922714 11.42049592 2.43921629
0.31455532 10.10766581 4.23968406
0.75706643 11.96817781 0.63595506
1.34671291 9.51467860 6.56726901
3.17391723 8.97001032 8.36848921
2.73333718 10.82563369 10.16886427
0.31562379 10.11155627 9.63974999
0.75377697 11.96579045 6.03714427
1.34754055 9.51274492 11.96581130
3.17625824 8.96996335 13.76862013
2.73306981 10.82803536 15.56843696
-1.07338645 11.42466848 13.24075930
0.31575098 10.11453911 15.04057126
0.75626874 11.96529972 11.44091232
11.01156935 1.14097734 1.16338571
12.84067805 0.59652246 2.96723565
12.40092281 2.45276707 4.76746645
8.59854175 3.04696046 2.43805313
9.98082621 1.74428229 4.24733616
10.42597558 3.59082298 0.63646985
11.01491719 1.14285562 6.56873252
12.84194906 0.59602143 8.36792254
12.40018901 2.45247278 10.16874238
8.60342573 3.04732710 7.84196675
9.98417390 1.73585552 9.64108026
10.43477043 3.59899213 6.05093923
11.01406482 1.14008052 11.96796158
12.84228779 0.59608988 13.76839370
12.39747867 2.44937400 15.56918889
8.59568036 3.05831957 13.24508855
9.97876098 1.73588981 15.04337411
10.42494765 3.59180433 11.44253371
8.59836205 5.32589787 1.16170144
10.42627950 4.78277805 2.96302018
9.98344358 6.63549469 4.76633669
6.17592937 7.23576617 2.44654761
7.56578574 5.91945860 4.24135035
8.00748357 7.77549244 0.64332657
8.59703491 5.32769665 6.56968593
10.41906801 4.79319350 8.38276267
10.03778533 6.65613430 10.20281542
6.17336225 7.22359892 7.82873115
7.61708567 6.02642251 9.64439937
8.00891101 7.77876844 6.03840776
8.60842559 5.34124190 11.96683862
10.43029030 4.78428931 13.76866244
9.98256714 6.63965092 15.56938875
6.18855647 7.23035930 13.23729803
7.56487195 5.92430025 15.04703718
8.06280300 7.81404794 11.48657170
6.18094323 9.51312852 1.16243765
8.00675499 8.96682526 2.96703012
7.56406099 10.82593677 4.76337968
3.76093669 11.42096756 2.44142346
5.14707081 10.10678081 4.24083231
5.58588804 11.96640428 0.64231319
6.18044982 9.51366660 6.56599872
7.99914291 8.96068586 8.37389441
7.56678568 10.82558119 10.16790891
3.76331635 11.42005832 7.84078770
5.14959913 10.10875894 9.64324157
5.58915502 11.96503959 6.03993659
6.18498767 9.51174160 11.96850344
7.98665765 8.98049523 13.80835594
7.56842850 10.84729207 15.58594621
3.76457286 11.41962084 13.24283745
5.15214406 10.11303576 15.04663941
5.59207160 11.96403037 11.44399349
5.68044353 4.60602220 8.45529213
-1.07207845 11.42233614 7.84027177
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 53699
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 53584
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 53584
k-point 4 : 0.0000 0.5000 0.0000 plane waves: 53584
maximum and minimum number of plane-waves per node : 53699 53584
maximum number of plane-waves: 53699
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 26
IXMIN= -24 IYMIN= -24 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 855921. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 34200. kBytes
fftplans : 29847. kBytes
grid : 70253. kBytes
one-center: 746. kBytes
wavefun : 690875. 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 1294.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2559
Maximum index for augmentation-charges 1155 (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 0.0485: real time 0.0485
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3458: real time 0.3456
SETDIJ: cpu time 0.0516: real time 0.0516
EDDAV: cpu time 36.6978: real time 36.7534
DOS: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 37.1004: real time 37.1558
eigenvalue-minimisations : 6240
total energy-change (2. order) : 0.8861646E+04 (-0.6038723E+05)
number of electron 1294.0000000 magnetization
augmentation part 1294.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -24643.89705931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3821.12946848
PAW double counting = 62995.80953448 -60948.47188165
entropy T*S EENTRO = -0.00398943
eigenvalues EBANDS = -736.84544554
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8861.64556153 eV
energy without entropy = 8861.64955096 energy(sigma->0) = 8861.64689134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 40.8846: real time 40.9230
DOS: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 40.8878: real time 40.9262
eigenvalue-minimisations : 7256
total energy-change (2. order) :-0.9413630E+04 (-0.9245873E+04)
number of electron 1294.0000000 magnetization
augmentation part 1294.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -24643.89705931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3821.12946848
PAW double counting = 62995.80953448 -60948.47188165
entropy T*S EENTRO = 0.03675214
eigenvalues EBANDS = -10150.51650271
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -551.98475407 eV
energy without entropy = -552.02150621 energy(sigma->0) = -551.99700479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 42.0569: real time 42.1092
DOS: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 42.0604: real time 42.1127
eigenvalue-minimisations : 7232
total energy-change (2. order) :-0.6366920E+03 (-0.6338715E+03)
number of electron 1294.0000000 magnetization
augmentation part 1294.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -24643.89705931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3821.12946848
PAW double counting = 62995.80953448 -60948.47188165
entropy T*S EENTRO = 0.02744189
eigenvalues EBANDS = -10787.19916904
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1188.67673065 eV
energy without entropy = -1188.70417254 energy(sigma->0) = -1188.68587794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 68.6715: real time 68.6966
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 68.6753: real time 68.7003
eigenvalue-minimisations : 7336
total energy-change (2. order) :-0.1138074E+02 (-0.1134988E+02)
number of electron 1294.0000000 magnetization
augmentation part 1294.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -24643.89705931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3821.12946848
PAW double counting = 62995.80953448 -60948.47188165
entropy T*S EENTRO = 0.02840004
eigenvalues EBANDS = -10798.58086686
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1200.05747032 eV
energy without entropy = -1200.08587036 energy(sigma->0) = -1200.06693700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 110.7710: real time 110.7872
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 2.5637: real time 2.5683
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 113.3482: real time 113.3690
eigenvalue-minimisations : 7200
total energy-change (2. order) :-0.2698145E+00 (-0.2694587E+00)
number of electron 1294.0005619 magnetization
augmentation part 118.4498594 magnetization
Broyden mixing:
rms(total) = 0.13692E+02 rms(broyden)= 0.13685E+02
rms(prec ) = 0.14589E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -24643.89705931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3821.12946848
PAW double counting = 62995.80953448 -60948.47188165
entropy T*S EENTRO = 0.02840759
eigenvalues EBANDS = -10798.85068890
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1200.32728481 eV
energy without entropy = -1200.35569240 energy(sigma->0) = -1200.33675401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3375: real time 0.3374
SETDIJ: cpu time 0.0513: real time 0.0513
EDDAV: cpu time 127.5090: real time 127.5236
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 2.6082: real time 2.6128
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 130.5215: real time 130.5405
eigenvalue-minimisations : 7040
total energy-change (2. order) : 0.1780228E+03 (-0.9074644E+02)
number of electron 1294.0004928 magnetization
augmentation part 100.2611861 magnetization
Broyden mixing:
rms(total) = 0.67184E+01 rms(broyden)= 0.67152E+01
rms(prec ) = 0.69003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
1.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -27510.25826669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4013.97281841
PAW double counting = 118913.00402896 -116597.00269935
entropy T*S EENTRO = -0.04185570
eigenvalues EBANDS = -8215.90345853
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022.30449840 eV
energy without entropy = -1022.26264270 energy(sigma->0) = -1022.29054650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.3355: real time 0.3356
SETDIJ: cpu time 0.0513: real time 0.0513
EDDAV: cpu time 159.9991: real time 160.0050
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 2.7181: real time 2.7225
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 163.1201: real time 163.1303
eigenvalue-minimisations : 8112
total energy-change (2. order) :-0.1044514E+02 (-0.8973232E+01)
number of electron 1294.0004849 magnetization
augmentation part 97.7959936 magnetization
Broyden mixing:
rms(total) = 0.27850E+01 rms(broyden)= 0.27830E+01
rms(prec ) = 0.29884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
0.9680 1.5223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28266.66749538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4066.02337752
PAW double counting = 189277.24378607 -186794.59766275
entropy T*S EENTRO = 0.04545561
eigenvalues EBANDS = -7688.72203568
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.74964011 eV
energy without entropy = -1032.79509572 energy(sigma->0) = -1032.76479198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.3339: real time 0.3337
SETDIJ: cpu time 0.0516: real time 0.0516
EDDAV: cpu time 173.0756: real time 173.0783
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 2.6661: real time 2.6701
MIXING: cpu time 0.0126: real time 0.0126
--------------------------------------------
LOOP: cpu time 176.1440: real time 176.1505
eigenvalue-minimisations : 8096
total energy-change (2. order) : 0.1136231E+01 (-0.1694418E+01)
number of electron 1294.0004870 magnetization
augmentation part 98.2246200 magnetization
Broyden mixing:
rms(total) = 0.15493E+01 rms(broyden)= 0.15471E+01
rms(prec ) = 0.17445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
1.7920 1.2199 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28461.47760478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4079.85997581
PAW double counting = 219124.43494564 -216568.91675686
entropy T*S EENTRO = -0.11237642
eigenvalues EBANDS = -7579.32652747
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.61340958 eV
energy without entropy = -1031.50103316 energy(sigma->0) = -1031.57595077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.3334: real time 0.3332
SETDIJ: cpu time 0.0515: real time 0.0515
EDDAV: cpu time 172.9696: real time 172.9744
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 2.6879: real time 2.6923
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 176.0603: real time 176.0692
eigenvalue-minimisations : 7448
total energy-change (2. order) :-0.1834147E+00 (-0.2688389E+01)
number of electron 1294.0004880 magnetization
augmentation part 98.5344081 magnetization
Broyden mixing:
rms(total) = 0.10283E+01 rms(broyden)= 0.10265E+01
rms(prec ) = 0.12193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
2.2820 1.2366 1.0428 0.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28582.41421973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4088.81480200
PAW double counting = 235608.81737497 -233008.19129592
entropy T*S EENTRO = -0.04323191
eigenvalues EBANDS = -7512.70518815
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.79682424 eV
energy without entropy = -1031.75359233 energy(sigma->0) = -1031.78241361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.3337: real time 0.3335
SETDIJ: cpu time 0.0513: real time 0.0513
EDDAV: cpu time 184.8400: real time 184.8433
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 2.6683: real time 2.6723
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 187.9120: real time 187.9192
eigenvalue-minimisations : 7808
total energy-change (2. order) :-0.5133885E+00 (-0.2946101E+01)
number of electron 1294.0004881 magnetization
augmentation part 98.5566049 magnetization
Broyden mixing:
rms(total) = 0.10292E+01 rms(broyden)= 0.10262E+01
rms(prec ) = 0.12431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.2188 1.3122 0.9201 0.6824 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28693.29054042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4096.81392657
PAW double counting = 244299.23396637 -241669.76271191
entropy T*S EENTRO = -0.01988018
eigenvalues EBANDS = -7439.20990771
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.31021279 eV
energy without entropy = -1032.29033261 energy(sigma->0) = -1032.30358606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.3334: real time 0.3333
SETDIJ: cpu time 0.0513: real time 0.0513
EDDAV: cpu time 179.0877: real time 179.0926
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 2.7083: real time 2.7127
MIXING: cpu time 0.0147: real time 0.0148
--------------------------------------------
LOOP: cpu time 182.1996: real time 182.2089
eigenvalue-minimisations : 7496
total energy-change (2. order) : 0.1531669E+01 (-0.6056531E-01)
number of electron 1294.0004881 magnetization
augmentation part 98.5323840 magnetization
Broyden mixing:
rms(total) = 0.67667E+00 rms(broyden)= 0.67630E+00
rms(prec ) = 0.79385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
2.4784 1.6419 1.0263 0.7186 0.7186 0.4348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28699.88962359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4097.31731862
PAW double counting = 243619.85816909 -240989.60560690
entropy T*S EENTRO = -0.10467980
eigenvalues EBANDS = -7432.27905620
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.77854428 eV
energy without entropy = -1030.67386448 energy(sigma->0) = -1030.74365102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.3344: real time 0.3343
SETDIJ: cpu time 0.0514: real time 0.0514
EDDAV: cpu time 195.3512: real time 195.3530
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 2.6479: real time 2.6523
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 198.4049: real time 198.4109
eigenvalue-minimisations : 8328
total energy-change (2. order) :-0.9891442E+00 (-0.1429890E+01)
number of electron 1294.0004881 magnetization
augmentation part 98.5465145 magnetization
Broyden mixing:
rms(total) = 0.79177E+00 rms(broyden)= 0.78907E+00
rms(prec ) = 0.10003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
3.4065 2.1967 1.1213 1.1213 0.5246 0.5335 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28731.78836893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4099.71807526
PAW double counting = 243978.18926744 -241340.70088495
entropy T*S EENTRO = -0.02453887
eigenvalues EBANDS = -7411.08617295
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.76768849 eV
energy without entropy = -1031.74314963 energy(sigma->0) = -1031.75950887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.3347: real time 0.3346
SETDIJ: cpu time 0.0521: real time 0.0521
EDDAV: cpu time 198.0084: real time 198.0159
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 2.6666: real time 2.6713
MIXING: cpu time 0.0167: real time 0.0167
--------------------------------------------
LOOP: cpu time 201.0818: real time 201.0940
eigenvalue-minimisations : 8448
total energy-change (2. order) : 0.4537299E+00 (-0.1031172E+01)
number of electron 1294.0004881 magnetization
augmentation part 98.5136676 magnetization
Broyden mixing:
rms(total) = 0.73811E+00 rms(broyden)= 0.73534E+00
rms(prec ) = 0.95522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
4.5983 2.3313 1.2363 1.1502 0.7181 0.7181 0.4470 0.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28755.64356387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4101.41931374
PAW double counting = 242829.58457457 -240189.08012070
entropy T*S EENTRO = -0.10890140
eigenvalues EBANDS = -7391.41019546
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.31395862 eV
energy without entropy = -1031.20505722 energy(sigma->0) = -1031.27765815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3333: real time 0.3332
SETDIJ: cpu time 0.0512: real time 0.0512
EDDAV: cpu time 180.3990: real time 180.4116
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 2.6566: real time 2.6613
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 183.4617: real time 183.4789
eigenvalue-minimisations : 7568
total energy-change (2. order) : 0.3853511E+00 (-0.3554718E+00)
number of electron 1294.0004880 magnetization
augmentation part 98.4977838 magnetization
Broyden mixing:
rms(total) = 0.59055E+00 rms(broyden)= 0.58751E+00
rms(prec ) = 0.74778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7411
7.6678 2.4829 1.5476 1.1372 0.7132 0.6334 0.6334 0.4272 0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28759.21742470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4101.67058675
PAW double counting = 242146.69073045 -239506.00570146
entropy T*S EENTRO = -0.01608555
eigenvalues EBANDS = -7387.97564750
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.92860751 eV
energy without entropy = -1030.91252196 energy(sigma->0) = -1030.92324566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3339: real time 0.3337
SETDIJ: cpu time 0.0513: real time 0.0513
EDDAV: cpu time 212.8782: real time 212.8825
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 2.6517: real time 2.6560
MIXING: cpu time 0.0183: real time 0.0183
--------------------------------------------
LOOP: cpu time 215.9372: real time 215.9456
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.4476460E+00 (-0.9844863E+00)
number of electron 1294.0004882 magnetization
augmentation part 98.5225871 magnetization
Broyden mixing:
rms(total) = 0.77389E+00 rms(broyden)= 0.77149E+00
rms(prec ) = 0.98261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
4.8336 2.8942 2.6507 1.2028 1.2028 0.8048 0.6149 0.6149 0.4238 0.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28756.05888018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4101.42836667
PAW double counting = 241184.51750694 -238544.99037702
entropy T*S EENTRO = -0.09559099
eigenvalues EBANDS = -7390.10221344
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.37625354 eV
energy without entropy = -1031.28066255 energy(sigma->0) = -1031.34438988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.3329: real time 0.3328
SETDIJ: cpu time 0.0519: real time 0.0518
EDDAV: cpu time 187.2670: real time 187.2731
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 2.7007: real time 2.7052
MIXING: cpu time 0.0196: real time 0.0236
--------------------------------------------
LOOP: cpu time 190.3761: real time 190.3906
eigenvalue-minimisations : 7920
total energy-change (2. order) : 0.4928630E+00 (-0.3664060E+00)
number of electron 1294.0004879 magnetization
augmentation part 98.4915332 magnetization
Broyden mixing:
rms(total) = 0.65935E+00 rms(broyden)= 0.65723E+00
rms(prec ) = 0.75454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
3.4861 2.6889 1.4192 1.4192 1.2486 1.2486 0.7796 0.6293 0.6293 0.4218
0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28748.34340786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.85491284
PAW double counting = 241071.03691495 -238433.65959081
entropy T*S EENTRO = -0.05124646
eigenvalues EBANDS = -7394.64590771
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.88339056 eV
energy without entropy = -1030.83214410 energy(sigma->0) = -1030.86630840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.3340: real time 0.3339
SETDIJ: cpu time 0.0512: real time 0.0511
EDDAV: cpu time 171.3298: real time 171.3378
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 2.6666: real time 2.6710
MIXING: cpu time 0.0203: real time 0.0203
--------------------------------------------
LOOP: cpu time 174.4063: real time 174.4184
eigenvalue-minimisations : 7104
total energy-change (2. order) :-0.4731928E-01 (-0.2588334E-01)
number of electron 1294.0004880 magnetization
augmentation part 98.5064580 magnetization
Broyden mixing:
rms(total) = 0.57326E+00 rms(broyden)= 0.57307E+00
rms(prec ) = 0.70437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7605
8.8835 2.7109 1.6804 1.6804 1.4713 1.1380 0.7666 0.7666 0.6045 0.6045
0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28747.23091450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.76984642
PAW double counting = 241903.29121672 -239265.15413640
entropy T*S EENTRO = -0.03534580
eigenvalues EBANDS = -7396.49631079
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.93070984 eV
energy without entropy = -1030.89536404 energy(sigma->0) = -1030.91892790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.3346: real time 0.3345
SETDIJ: cpu time 0.0512: real time 0.0512
EDDAV: cpu time 159.9552: real time 159.9683
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 2.6444: real time 2.6485
MIXING: cpu time 0.0213: real time 0.0213
--------------------------------------------
LOOP: cpu time 163.0103: real time 163.0274
eigenvalue-minimisations : 6536
total energy-change (2. order) : 0.4945644E-01 (-0.8019216E-01)
number of electron 1294.0004880 magnetization
augmentation part 98.5154924 magnetization
Broyden mixing:
rms(total) = 0.51190E+00 rms(broyden)= 0.51097E+00
rms(prec ) = 0.52877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
4.3762 3.6616 2.7101 2.0492 1.1017 1.1017 1.0517 0.7127 0.7127 0.6425
0.6425 0.4118 0.4118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28747.11345460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.75823181
PAW double counting = 243433.78828717 -240794.17463722
entropy T*S EENTRO = -0.10946670
eigenvalues EBANDS = -7397.95514836
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.88125340 eV
energy without entropy = -1030.77178670 energy(sigma->0) = -1030.84476450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.3339: real time 0.3338
SETDIJ: cpu time 0.0514: real time 0.0514
EDDAV: cpu time 162.5891: real time 162.5988
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 2.6612: real time 2.6667
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 165.6631: real time 165.6782
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.1030824E-01 (-0.2575345E-01)
number of electron 1294.0004881 magnetization
augmentation part 98.5167486 magnetization
Broyden mixing:
rms(total) = 0.50281E+00 rms(broyden)= 0.50261E+00
rms(prec ) = 0.55742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
5.2258 4.0702 2.6579 2.0949 1.1123 1.1123 1.0236 0.7252 0.7252 0.6271
0.6271 0.4106 0.4106 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28746.03111199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.67949776
PAW double counting = 242886.59002471 -240247.75552793
entropy T*S EENTRO = -0.11258886
eigenvalues EBANDS = -7398.18678983
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.89156164 eV
energy without entropy = -1030.77897277 energy(sigma->0) = -1030.85403201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.3331: real time 0.3331
SETDIJ: cpu time 0.0514: real time 0.0514
EDDAV: cpu time 186.4288: real time 186.4339
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 2.6435: real time 2.6486
MIXING: cpu time 0.0240: real time 0.0240
--------------------------------------------
LOOP: cpu time 189.4852: real time 189.4953
eigenvalue-minimisations : 7872
total energy-change (2. order) : 0.1222706E-01 (-0.3846973E-01)
number of electron 1294.0004880 magnetization
augmentation part 98.5194419 magnetization
Broyden mixing:
rms(total) = 0.47983E+00 rms(broyden)= 0.47909E+00
rms(prec ) = 0.50986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
3.6004 4.3443 2.6442 2.0775 0.5409 1.1338 1.1338 1.0342 0.6310 0.6310
0.6995 0.6995 0.4107 0.4107 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28746.06656970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.68453378
PAW double counting = 242711.11020065 -240072.40486408
entropy T*S EENTRO = -0.07280478
eigenvalues EBANDS = -7398.05476494
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.87933458 eV
energy without entropy = -1030.80652979 energy(sigma->0) = -1030.85506631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.3337: real time 0.3336
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 182.3280: real time 182.3293
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 2.6784: real time 2.6835
MIXING: cpu time 0.0261: real time 0.0261
--------------------------------------------
LOOP: cpu time 185.4224: real time 185.4287
eigenvalue-minimisations : 7664
total energy-change (2. order) :-0.6488996E-01 (-0.7100981E-02)
number of electron 1294.0004881 magnetization
augmentation part 98.5290456 magnetization
Broyden mixing:
rms(total) = 0.63837E+00 rms(broyden)= 0.63799E+00
rms(prec ) = 0.77251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
4.8911 1.9841 1.9841 2.6409 2.0878 1.1496 1.1496 1.0211 0.6968 0.6968
0.6326 0.6326 0.4093 0.4093 0.3698 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28745.67449856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.66596902
PAW double counting = 242890.32199291 -240251.37323667
entropy T*S EENTRO = -0.01256321
eigenvalues EBANDS = -7398.79682252
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.94422454 eV
energy without entropy = -1030.93166133 energy(sigma->0) = -1030.94003680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3333: real time 0.3332
SETDIJ: cpu time 0.0515: real time 0.0515
EDDAV: cpu time 170.0525: real time 170.0583
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 2.6527: real time 2.6581
MIXING: cpu time 0.0271: real time 0.0271
--------------------------------------------
LOOP: cpu time 173.1211: real time 173.1321
eigenvalue-minimisations : 7048
total energy-change (2. order) : 0.4099944E-01 (-0.7537272E-02)
number of electron 1294.0004881 magnetization
augmentation part 98.5271514 magnetization
Broyden mixing:
rms(total) = 0.58273E+00 rms(broyden)= 0.58271E+00
rms(prec ) = 0.66272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
8.0204 4.4009 2.6384 2.0455 0.8720 0.8720 1.1740 1.1740 1.0277 0.7170
0.7170 0.6176 0.6176 0.4864 0.4864 0.4061 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28746.24245229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.70377130
PAW double counting = 243058.81510197 -240419.61099150
entropy T*S EENTRO = -0.03243906
eigenvalues EBANDS = -7398.46115003
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.90322510 eV
energy without entropy = -1030.87078605 energy(sigma->0) = -1030.89241208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.3336: real time 0.3336
SETDIJ: cpu time 0.0516: real time 0.0516
EDDAV: cpu time 167.9114: real time 167.9170
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 2.6435: real time 2.6488
MIXING: cpu time 0.0286: real time 0.0286
--------------------------------------------
LOOP: cpu time 170.9732: real time 170.9839
eigenvalue-minimisations : 6936
total energy-change (2. order) : 0.4539803E-01 (-0.1046386E-01)
number of electron 1294.0004881 magnetization
augmentation part 98.5218669 magnetization
Broyden mixing:
rms(total) = 0.51451E+00 rms(broyden)= 0.51444E+00
rms(prec ) = 0.55718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
3.9455 3.9455 3.9219 2.6165 2.0130 1.1538 1.1538 1.0120 0.7072 0.7072
0.7538 0.7538 0.6212 0.6212 0.5077 0.5077 0.4060 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28746.38180543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.71505384
PAW double counting = 242437.20121691 -239798.66495221
entropy T*S EENTRO = -0.06914647
eigenvalues EBANDS = -7397.58312820
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.85782707 eV
energy without entropy = -1030.78868059 energy(sigma->0) = -1030.83477824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3333: real time 0.3332
SETDIJ: cpu time 0.0511: real time 0.0511
EDDAV: cpu time 170.6142: real time 170.6223
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 2.6529: real time 2.6526
MIXING: cpu time 0.0299: real time 0.0299
--------------------------------------------
LOOP: cpu time 173.6861: real time 173.7011
eigenvalue-minimisations : 7064
total energy-change (2. order) :-0.1643814E-01 (-0.2366963E-02)
number of electron 1294.0004881 magnetization
augmentation part 98.5217492 magnetization
Broyden mixing:
rms(total) = 0.46384E+00 rms(broyden)= 0.46382E+00
rms(prec ) = 0.49750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6252
6.4238 6.4238 3.3562 2.5737 1.5092 1.2516 1.2516 0.8795 0.8795 1.0383
0.7697 0.7697 0.6303 0.6303 0.6071 0.6071 0.4066 0.4066 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28746.31940346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.70932665
PAW double counting = 242828.90877381 -240189.95058096
entropy T*S EENTRO = -0.06896817
eigenvalues EBANDS = -7398.07834758
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.87426521 eV
energy without entropy = -1030.80529704 energy(sigma->0) = -1030.85127582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.3336: real time 0.3335
SETDIJ: cpu time 0.0512: real time 0.0511
EDDAV: cpu time 215.8811: real time 215.8785
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 2.6968: real time 2.7017
MIXING: cpu time 0.0313: real time 0.0313
--------------------------------------------
LOOP: cpu time 218.9985: real time 219.0007
eigenvalue-minimisations : 9360
total energy-change (2. order) :-0.7171702E-01 (-0.1067822E-01)
number of electron 1294.0004881 magnetization
augmentation part 98.5270781 magnetization
Broyden mixing:
rms(total) = 0.62950E+00 rms(broyden)= 0.62931E+00
rms(prec ) = 0.77181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
5.0048 5.0048 3.4417 2.5804 1.3524 1.3524 1.3700 0.6795 0.8385 0.8385
1.0351 0.7847 0.7847 0.6318 0.6318 0.6153 0.6153 0.4065 0.4065 0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28745.50506854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.67190083
PAW double counting = 243055.57830670 -240416.26636176
entropy T*S EENTRO = -0.01270092
eigenvalues EBANDS = -7399.33699303
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.94598223 eV
energy without entropy = -1030.93328130 energy(sigma->0) = -1030.94174859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.3347: real time 0.3345
SETDIJ: cpu time 0.0511: real time 0.0511
EDDAV: cpu time 168.2887: real time 168.2925
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 2.6550: real time 2.6605
MIXING: cpu time 0.0329: real time 0.0328
--------------------------------------------
LOOP: cpu time 171.3668: real time 171.3759
eigenvalue-minimisations : 6952
total energy-change (2. order) : 0.1342039E-01 (-0.4712630E-03)
number of electron 1294.0004881 magnetization
augmentation part 98.5273539 magnetization
Broyden mixing:
rms(total) = 0.62979E+00 rms(broyden)= 0.62978E+00
rms(prec ) = 0.77006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
5.0086 5.0086 3.4365 2.5811 1.3781 1.3504 1.3504 0.6871 0.8392 0.8392
1.0347 0.7832 0.7832 0.6318 0.6318 0.6151 0.6151 0.4065 0.4065 0.4731
0.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28745.42413928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.67070750
PAW double counting = 243052.06880687 -240412.75711862
entropy T*S EENTRO = -0.01350111
eigenvalues EBANDS = -7399.40225170
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.93256184 eV
energy without entropy = -1030.91906073 energy(sigma->0) = -1030.92806147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3330: real time 0.3329
SETDIJ: cpu time 0.0513: real time 0.0512
EDDAV: cpu time 163.1736: real time 163.1790
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 2.6463: real time 2.6513
MIXING: cpu time 0.0345: real time 0.0345
--------------------------------------------
LOOP: cpu time 166.2429: real time 166.2532
eigenvalue-minimisations : 6696
total energy-change (2. order) : 0.2778674E-02 (-0.7513254E-05)
number of electron 1294.0004881 magnetization
augmentation part 98.5273611 magnetization
Broyden mixing:
rms(total) = 0.63220E+00 rms(broyden)= 0.63220E+00
rms(prec ) = 0.77219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
5.7202 5.7202 4.0264 2.5446 1.6459 1.2281 1.2281 0.9131 0.9131 0.9775
0.7864 0.7864 0.6390 0.6390 0.6065 0.6065 0.4065 0.4065 0.4658 0.1946
0.3532 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1941.46411199
Ewald energy TEWEN = -51606.92599251
-Hartree energ DENC = -28745.42496250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4100.67167133
PAW double counting = 243051.76371266 -240412.45207416
entropy T*S EENTRO = -0.01339206
eigenvalues EBANDS = -7399.39967293
atomic energy EATOM = 78039.38681502
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.92978316 eV
energy without entropy = -1030.91639110 energy(sigma->0) = -1030.92531914
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----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.3341: real time 0.3339
SETDIJ: cpu time 0.0511: real time 0.0511