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 2021.10.10 08:07:44
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 Meta-GGA MBJLDA GPU
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.153 0.001 0.111- 121 1.62 82 1.62 83 1.63 123 1.63
2 0.001 0.152 0.222- 86 1.62 190 1.63 85 1.63 243 1.69
3 0.181 0.181 0.000- 87 1.62 96 1.62 82 1.63 98 1.63
4 0.153 0.001 0.444- 127 1.62 88 1.62 89 1.63 129 1.63
5 0.999 0.152 0.555- 92 1.62 195 1.62 196 1.63 91 1.63
6 0.184 0.183 0.334- 93 1.62 84 1.62 86 1.62 88 1.63
7 0.152 0.000 0.778- 94 1.62 133 1.62 135 1.63 95 1.63
8 1.000 0.152 0.889- 201 1.62 98 1.62 202 1.63 97 1.63
9 0.180 0.181 0.667- 90 1.62 99 1.62 94 1.63 92 1.63
10 0.153 0.334 0.111- 100 1.62 85 1.62 87 1.63 101 1.63
11 1.000 0.486 0.221- 104 1.62 207 1.62 208 1.63 103 1.63
12 0.181 0.515 1.000- 105 1.62 114 1.62 100 1.63 116 1.63
13 0.150 0.333 0.444- 106 1.62 107 1.62 91 1.62 93 1.63
14 0.000 0.486 0.556- 110 1.62 213 1.62 109 1.63 214 1.63
15 0.180 0.514 0.332- 111 1.62 102 1.62 104 1.62 106 1.63
16 0.152 0.333 0.778- 112 1.62 97 1.62 99 1.63 113 1.63
17 1.000 0.486 0.889- 116 1.62 219 1.62 220 1.63 115 1.63
18 0.181 0.514 0.667- 117 1.62 108 1.62 110 1.63 112 1.63
19 0.152 0.667 0.111- 118 1.62 103 1.62 119 1.63 105 1.63
20 1.000 0.819 0.222- 122 1.62 225 1.62 226 1.62 121 1.63
21 0.182 0.848 0.000- 132 1.62 123 1.62 118 1.63 134 1.63
22 0.152 0.667 0.444- 124 1.62 109 1.62 125 1.63 111 1.63
23 0.000 0.820 0.555- 231 1.62 128 1.62 127 1.63 232 1.63
24 0.181 0.848 0.333- 129 1.62 120 1.62 122 1.63 124 1.63
25 0.152 0.667 0.778- 130 1.62 115 1.62 117 1.63 131 1.63
26 0.000 0.819 0.889- 134 1.62 237 1.62 133 1.63 238 1.63
27 0.181 0.847 0.667- 126 1.62 135 1.62 128 1.63 130 1.63
28 0.485 0.000 0.111- 174 1.62 136 1.62 176 1.63 137 1.63
29 0.334 0.153 0.222- 140 1.62 83 1.62 139 1.63 84 1.63
30 0.514 0.181 1.000- 141 1.62 150 1.62 136 1.63 152 1.63
31 0.486 0.000 0.444- 142 1.62 180 1.62 143 1.63 182 1.63
32 0.334 0.153 0.556- 89 1.62 146 1.62 145 1.62 90 1.63
33 0.515 0.181 0.333- 147 1.62 138 1.62 142 1.63 140 1.63
34 0.485 1.000 0.778- 186 1.62 148 1.62 188 1.63 149 1.63
35 0.333 0.153 0.889- 95 1.62 152 1.62 96 1.63 151 1.63
36 0.514 0.181 0.667- 144 1.62 153 1.62 146 1.62 148 1.63
37 0.486 0.333 0.111- 139 1.62 154 1.62 155 1.63 141 1.63
38 0.333 0.486 0.222- 101 1.62 158 1.62 102 1.63 157 1.63
39 0.514 0.514 0.000- 159 1.62 167 1.62 154 1.63 169 1.63
40 0.487 0.334 0.445- 145 1.62 160 1.62 161 1.63 147 1.63
41 0.332 0.484 0.556- 107 1.62 108 1.63 163 1.63 242 1.69
42 0.515 0.514 0.333- 156 1.62 164 1.62 160 1.62 158 1.63
43 0.486 0.333 0.778- 151 1.62 153 1.62 166 1.63 165 1.63
44 0.334 0.486 0.889- 113 1.62 169 1.62 168 1.63 114 1.63
45 0.518 0.516 0.667- 170 1.63 162 1.63 165 1.64 242 1.69
46 0.485 0.666 0.111- 171 1.62 157 1.62 159 1.63 172 1.63
47 0.333 0.819 0.222- 175 1.62 119 1.62 120 1.63 174 1.63
48 0.514 0.848 0.000- 176 1.62 185 1.62 171 1.63 187 1.63
49 0.486 0.666 0.445- 177 1.62 163 1.62 164 1.62 178 1.63
50 0.333 0.819 0.556- 125 1.62 181 1.62 180 1.63 126 1.63
51 0.514 0.847 0.333- 182 1.62 173 1.62 175 1.63 177 1.63
52 0.487 0.667 0.778- 183 1.62 168 1.62 170 1.63 184 1.63
53 0.333 0.819 0.889- 187 1.62 131 1.62 186 1.63 132 1.63
54 0.514 0.847 0.667- 188 1.62 179 1.62 183 1.63 181 1.63
55 0.815 0.998 0.111- 189 1.63 227 1.63 229 1.64 243 1.69
56 0.666 0.152 0.222- 137 1.62 192 1.62 138 1.63 191 1.63
57 0.846 0.180 1.000- 193 1.62 202 1.62 189 1.63 204 1.63
58 0.818 0.999 0.445- 233 1.62 194 1.62 235 1.62 195 1.63
59 0.667 0.153 0.556- 198 1.62 143 1.62 197 1.63 144 1.63
60 0.847 0.180 0.333- 199 1.62 190 1.62 194 1.63 192 1.63
61 0.819 1.000 0.778- 200 1.62 239 1.62 241 1.63 201 1.63
62 0.666 0.153 0.889- 204 1.62 149 1.62 203 1.63 150 1.63
63 0.848 0.181 0.667- 205 1.62 196 1.62 198 1.63 200 1.63
64 0.819 0.333 0.111- 191 1.62 206 1.62 193 1.63 207 1.63
65 0.667 0.486 0.222- 210 1.62 155 1.62 156 1.63 209 1.63
66 0.848 0.514 0.000- 220 1.62 211 1.62 206 1.63 222 1.63
67 0.819 0.333 0.444- 212 1.62 197 1.62 213 1.63 199 1.63
68 0.668 0.487 0.555- 161 1.62 216 1.62 215 1.63 162 1.63
69 0.848 0.514 0.333- 217 1.62 208 1.62 212 1.63 210 1.63
70 0.819 0.333 0.778- 218 1.62 203 1.62 205 1.63 219 1.63
71 0.667 0.486 0.889- 222 1.62 166 1.62 221 1.63 167 1.63
72 0.848 0.515 0.667- 214 1.62 223 1.62 218 1.63 216 1.63
73 0.819 0.667 0.111- 209 1.62 224 1.62 225 1.62 211 1.63
74 0.665 0.818 0.222- 228 1.62 172 1.62 173 1.63 227 1.63
75 0.848 0.847 0.000- 238 1.62 224 1.62 240 1.63 229 1.63
76 0.819 0.667 0.444- 230 1.62 215 1.62 217 1.63 231 1.63
77 0.666 0.819 0.556- 234 1.62 178 1.62 179 1.63 233 1.63
78 0.847 0.848 0.332- 226 1.62 235 1.62 228 1.63 230 1.63
79 0.819 0.667 0.778- 236 1.62 221 1.62 223 1.63 237 1.63
80 0.667 0.820 0.890- 184 1.62 240 1.62 185 1.63 239 1.63
81 0.848 0.847 0.667- 232 1.62 241 1.62 236 1.63 234 1.63
82 0.135 0.096 0.077- 1 1.62 3 1.63
83 0.238 0.040 0.189- 29 1.62 1 1.63
84 0.297 0.200 0.300- 6 1.62 29 1.63
85 0.039 0.238 0.145- 10 1.62 2 1.63
86 0.102 0.141 0.256- 6 1.62 2 1.62
87 0.198 0.294 0.034- 3 1.62 10 1.63
88 0.136 0.096 0.409- 4 1.62 6 1.63
89 0.238 0.040 0.521- 32 1.62 4 1.63
90 0.293 0.198 0.633- 9 1.62 32 1.63
91 0.036 0.235 0.477- 13 1.62 5 1.63
92 0.096 0.136 0.589- 5 1.62 9 1.63
93 0.201 0.296 0.370- 6 1.62 13 1.63
94 0.134 0.095 0.743- 7 1.62 9 1.63
95 0.237 0.040 0.855- 35 1.62 7 1.63
96 0.294 0.198 0.966- 3 1.62 35 1.63
97 0.039 0.238 0.813- 16 1.62 8 1.63
98 0.096 0.135 0.923- 8 1.62 3 1.63
99 0.198 0.294 0.702- 9 1.62 16 1.63
100 0.136 0.430 0.077- 10 1.62 12 1.63
101 0.238 0.373 0.188- 38 1.62 10 1.63
102 0.294 0.531 0.299- 15 1.62 38 1.63
103 0.039 0.571 0.144- 19 1.62 11 1.63
104 0.096 0.470 0.255- 11 1.62 15 1.62
105 0.198 0.628 0.034- 12 1.62 19 1.63
106 0.132 0.427 0.408- 13 1.62 15 1.63
107 0.230 0.373 0.523- 13 1.62 41 1.62
108 0.294 0.533 0.633- 18 1.62 41 1.63
109 0.039 0.571 0.479- 22 1.62 14 1.63
110 0.096 0.468 0.590- 14 1.62 18 1.63
111 0.198 0.627 0.368- 15 1.62 22 1.63
112 0.135 0.429 0.744- 16 1.62 18 1.63
113 0.238 0.373 0.855- 44 1.62 16 1.63
114 0.295 0.532 0.965- 12 1.62 44 1.63
115 0.039 0.571 0.812- 25 1.62 17 1.63
116 0.096 0.468 0.923- 17 1.62 12 1.63
117 0.198 0.627 0.701- 18 1.62 25 1.63
118 0.135 0.763 0.077- 19 1.62 21 1.63
119 0.237 0.706 0.188- 47 1.62 19 1.63
120 0.294 0.865 0.299- 24 1.62 47 1.63
121 0.040 0.904 0.145- 1 1.62 20 1.63
122 0.096 0.802 0.256- 20 1.62 24 1.63
123 0.199 0.962 0.034- 21 1.62 1 1.63
124 0.135 0.762 0.410- 22 1.62 24 1.63
125 0.238 0.706 0.521- 50 1.62 22 1.63
126 0.294 0.865 0.632- 27 1.62 50 1.63
127 0.040 0.905 0.479- 4 1.62 23 1.63
128 0.095 0.802 0.590- 23 1.62 27 1.63
129 0.198 0.961 0.368- 24 1.62 4 1.63
130 0.135 0.762 0.744- 25 1.62 27 1.63
131 0.237 0.706 0.855- 53 1.62 25 1.63
132 0.294 0.865 0.966- 21 1.62 53 1.63
133 0.039 0.904 0.812- 7 1.62 26 1.63
134 0.096 0.802 0.923- 26 1.62 21 1.63
135 0.198 0.961 0.701- 27 1.62 7 1.63
136 0.468 0.096 0.077- 28 1.62 30 1.63
137 0.570 0.039 0.188- 56 1.62 28 1.63
138 0.628 0.199 0.299- 33 1.62 56 1.63
139 0.373 0.238 0.145- 37 1.62 29 1.63
140 0.430 0.136 0.256- 29 1.62 33 1.63
141 0.532 0.294 0.034- 30 1.62 37 1.63
142 0.468 0.096 0.410- 31 1.62 33 1.63
143 0.571 0.039 0.521- 59 1.62 31 1.63
144 0.627 0.198 0.632- 36 1.62 59 1.63
145 0.374 0.238 0.479- 40 1.62 32 1.62
146 0.429 0.135 0.590- 32 1.62 36 1.62
147 0.532 0.294 0.368- 33 1.62 40 1.63
148 0.468 0.096 0.744- 34 1.62 36 1.63
149 0.571 0.039 0.855- 62 1.62 34 1.63
150 0.628 0.198 0.966- 30 1.62 62 1.63
151 0.373 0.238 0.812- 43 1.62 35 1.63
152 0.429 0.135 0.923- 35 1.62 30 1.63
153 0.532 0.294 0.701- 36 1.62 43 1.62
154 0.468 0.429 0.077- 37 1.62 39 1.63
155 0.571 0.373 0.188- 65 1.62 37 1.63
156 0.628 0.532 0.298- 42 1.62 65 1.63
157 0.372 0.571 0.145- 46 1.62 38 1.63
158 0.429 0.469 0.256- 38 1.62 42 1.63
159 0.531 0.628 0.034- 39 1.62 46 1.63
160 0.469 0.429 0.410- 40 1.62 42 1.62
161 0.573 0.373 0.521- 68 1.62 40 1.63
162 0.632 0.535 0.633- 45 1.63 68 1.63
163 0.373 0.569 0.479- 49 1.62 41 1.63
164 0.532 0.628 0.368- 42 1.62 49 1.62
165 0.471 0.431 0.744- 43 1.63 45 1.64
166 0.571 0.373 0.855- 71 1.62 43 1.63
167 0.628 0.532 0.966- 39 1.62 71 1.63
168 0.373 0.570 0.811- 52 1.62 44 1.63
169 0.429 0.468 0.923- 44 1.62 39 1.63
170 0.537 0.629 0.703- 52 1.63 45 1.63
171 0.468 0.763 0.077- 46 1.62 48 1.63
172 0.569 0.705 0.188- 74 1.62 46 1.63
173 0.627 0.865 0.299- 51 1.62 74 1.63
174 0.372 0.904 0.145- 28 1.62 47 1.63
175 0.429 0.802 0.256- 47 1.62 51 1.63
176 0.531 0.961 0.034- 48 1.62 28 1.63
177 0.468 0.762 0.410- 49 1.62 51 1.63
178 0.571 0.706 0.522- 77 1.62 49 1.63
179 0.627 0.865 0.633- 54 1.62 77 1.63
180 0.373 0.904 0.479- 31 1.62 50 1.63
181 0.429 0.802 0.590- 50 1.62 54 1.63
182 0.531 0.960 0.368- 51 1.62 31 1.63
183 0.468 0.762 0.743- 52 1.62 54 1.63
184 0.570 0.706 0.857- 80 1.62 52 1.63
185 0.628 0.866 0.966- 48 1.62 80 1.63
186 0.372 0.904 0.812- 34 1.62 53 1.63
187 0.430 0.802 0.923- 53 1.62 48 1.63
188 0.531 0.960 0.701- 54 1.62 34 1.63
189 0.796 0.093 0.075- 55 1.63 57 1.63
190 0.960 0.196 0.299- 60 1.62 2 1.63
191 0.706 0.237 0.145- 64 1.62 56 1.63
192 0.762 0.135 0.256- 56 1.62 60 1.63
193 0.864 0.293 0.034- 57 1.62 64 1.63
194 0.801 0.095 0.410- 58 1.62 60 1.63
195 0.903 0.038 0.522- 5 1.62 58 1.63
196 0.961 0.199 0.632- 63 1.62 5 1.63
197 0.706 0.238 0.479- 67 1.62 59 1.63
198 0.762 0.135 0.590- 59 1.62 63 1.63
199 0.865 0.293 0.368- 60 1.62 67 1.63
200 0.802 0.096 0.743- 61 1.62 63 1.63
201 0.904 0.039 0.855- 8 1.62 61 1.63
202 0.960 0.197 0.967- 57 1.62 8 1.63
203 0.705 0.238 0.812- 70 1.62 62 1.63
204 0.763 0.136 0.921- 62 1.62 57 1.63
205 0.865 0.294 0.701- 63 1.62 70 1.63
206 0.802 0.429 0.077- 64 1.62 66 1.63
207 0.904 0.373 0.188- 11 1.62 64 1.63
208 0.961 0.532 0.299- 69 1.62 11 1.63
209 0.706 0.571 0.145- 73 1.62 65 1.63
210 0.763 0.468 0.256- 65 1.62 69 1.63
211 0.865 0.628 0.034- 66 1.62 73 1.63
212 0.802 0.429 0.409- 67 1.62 69 1.63
213 0.904 0.373 0.521- 14 1.62 67 1.63
214 0.962 0.532 0.633- 72 1.62 14 1.63
215 0.706 0.571 0.478- 76 1.62 68 1.63
216 0.764 0.469 0.590- 68 1.62 72 1.63
217 0.865 0.627 0.367- 69 1.62 76 1.63
218 0.802 0.430 0.744- 70 1.62 72 1.63
219 0.904 0.373 0.855- 17 1.62 70 1.63
220 0.961 0.532 0.966- 66 1.62 17 1.63
221 0.706 0.571 0.813- 79 1.62 71 1.63
222 0.763 0.468 0.923- 71 1.62 66 1.63
223 0.866 0.628 0.701- 72 1.62 79 1.63
224 0.802 0.763 0.077- 73 1.62 75 1.62
225 0.904 0.706 0.188- 20 1.62 73 1.62
226 0.960 0.865 0.299- 78 1.62 20 1.62
227 0.701 0.902 0.144- 55 1.63 74 1.63
228 0.761 0.800 0.256- 74 1.62 78 1.63
229 0.863 0.961 0.033- 75 1.63 55 1.64
230 0.802 0.763 0.409- 76 1.62 78 1.63
231 0.905 0.707 0.521- 23 1.62 76 1.63
232 0.961 0.865 0.632- 81 1.62 23 1.63
233 0.705 0.904 0.479- 58 1.62 77 1.63
234 0.762 0.802 0.590- 77 1.62 81 1.63
235 0.864 0.960 0.368- 78 1.62 58 1.62
236 0.802 0.762 0.744- 79 1.62 81 1.63
237 0.904 0.706 0.855- 26 1.62 79 1.63
238 0.961 0.866 0.966- 75 1.62 26 1.63
239 0.706 0.904 0.812- 61 1.62 80 1.63
240 0.763 0.802 0.923- 80 1.62 75 1.63
241 0.865 0.960 0.701- 81 1.62 61 1.63
242 0.429 0.460 0.588- 41 1.69 45 1.69
243 0.904 0.030 0.190- 2 1.69 55 1.69
LATTYP: Found a hexagonal cell.
ALAT = 14.4360000008
C/A-ratio = 1.1070241063
Lattice vectors:
A1 = ( 14.4360000000, 0.0000000000, 0.0000000000)
A2 = ( -7.2180000000, 12.5019427300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.9810000000)
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 : 2884.2196
direct lattice vectors reciprocal lattice vectors
14.436000000 0.000000000 0.000000000 0.069271266 0.039993784 0.000000000
-7.218000000 12.501942730 0.000000000 0.000000000 0.079987568 0.000000000
0.000000000 0.000000000 15.981000000 0.000000000 0.000000000 0.062574307
length of vectors
14.436000000 14.436000001 15.981000000 0.079987568 0.079987568 0.062574307
position of ions in fractional coordinates (direct lattice)
0.152936760 0.000519230 0.111331010
0.001469420 0.151715480 0.221689380
0.180834160 0.180922670 0.000054150
0.152842550 0.000517670 0.444180010
0.999164380 0.152066440 0.555056420
0.184038920 0.183369460 0.333948860
0.152290810 0.000036590 0.777867400
0.999694360 0.152245490 0.889436690
0.180377260 0.180672540 0.666614350
0.152760420 0.333647200 0.110757710
0.999797690 0.486108010 0.221294290
0.181413490 0.514787940 0.999704030
0.149790560 0.332713010 0.444164590
0.000154960 0.485995240 0.555618850
0.180187580 0.514004890 0.332481450
0.152339800 0.333179570 0.778363970
0.999924450 0.485664810 0.889219930
0.180659480 0.514122270 0.666989650
0.152334540 0.666897820 0.110733010
0.999926780 0.819188230 0.221850620
0.181521110 0.848358810 0.000245650
0.152479130 0.666662530 0.444333350
0.000132310 0.819636290 0.555368610
0.180771170 0.847536650 0.333120950
0.152272380 0.666639900 0.778195370
0.000291970 0.819373300 0.889250250
0.180664680 0.847434260 0.666808900
0.485429860 0.000233810 0.111080200
0.334179910 0.153092120 0.222486970
0.514353540 0.181112310 0.999992330
0.485772060 0.000031630 0.444454990
0.333501000 0.152741020 0.555687440
0.514663940 0.181375790 0.333422450
0.485448390 0.999776610 0.778051100
0.333296430 0.152593610 0.889137030
0.514116540 0.180614760 0.666802360
0.485722450 0.333385670 0.110936440
0.333141430 0.485881030 0.221968200
0.514320380 0.514405810 0.000178030
0.486679630 0.334145470 0.445253520
0.331813160 0.483929670 0.556131960
0.514666020 0.514498260 0.332850160
0.486069110 0.333020780 0.778139230
0.333724410 0.485853040 0.888814480
0.517809550 0.516041320 0.666892830
0.484924210 0.666369200 0.110879260
0.333092030 0.819038430 0.221943220
0.514375970 0.848127760 0.000239610
0.486081670 0.666285750 0.444532330
0.333297410 0.819200060 0.555606790
0.513731410 0.847056020 0.333402750
0.486762990 0.666784130 0.778299240
0.333410550 0.819047920 0.889169650
0.513985200 0.847253840 0.666925730
0.815360240 0.998305310 0.110874630
0.666422010 0.152382400 0.222065450
0.846343470 0.180001600 0.999526660
0.818295050 0.999337910 0.444710440
0.666667220 0.152565470 0.555503920
0.847006140 0.179993690 0.333178590
0.818992840 0.999888840 0.778029660
0.666493550 0.152872220 0.888511490
0.847554300 0.180955990 0.666760850
0.818813430 0.333015680 0.110870000
0.666782670 0.485813970 0.221762250
0.847833980 0.514319790 0.000184960
0.819301050 0.333235260 0.444217640
0.668376390 0.486627730 0.555428340
0.847627840 0.514229980 0.332915400
0.818948290 0.333494450 0.778019950
0.666981890 0.486017740 0.889392020
0.848459100 0.514767660 0.666881870
0.819199030 0.666590460 0.110927320
0.665144570 0.818107430 0.221905930
0.847773210 0.847377780 0.000115740
0.819358370 0.667334340 0.443731440
0.666441100 0.818951050 0.555942380
0.847012960 0.847847650 0.332029020
0.819428220 0.666782980 0.778169010
0.666572240 0.819688300 0.889600890
0.847525110 0.847434740 0.666895270
0.134898340 0.095895950 0.076966800
0.237654270 0.040034450 0.188516720
0.297179380 0.199843760 0.300287220
0.039367590 0.237930780 0.144968520
0.101927970 0.141492320 0.255502650
0.198472930 0.294349830 0.033822770
0.135755350 0.096308110 0.409473790
0.237899800 0.039713910 0.521047690
0.293493050 0.197743090 0.632648000
0.036453730 0.235155490 0.476747230
0.095602990 0.135745350 0.589447340
0.200996850 0.295806550 0.369602200
0.134228210 0.095246360 0.743288150
0.237460030 0.039589540 0.854753600
0.294144790 0.198302500 0.966118090
0.039011260 0.237729680 0.812790500
0.095802910 0.134951520 0.923119230
0.198220990 0.293702060 0.701674020
0.135797930 0.429742610 0.076613960
0.237563630 0.372595940 0.187833530
0.293698780 0.531270500 0.299083980
0.038679270 0.571241560 0.144450660
0.096373730 0.469641570 0.254812050
0.198431360 0.627891840 0.033824960
0.131619510 0.427210130 0.408038650
0.230446720 0.373244010 0.523434930
0.294419140 0.532792660 0.632745570
0.039350770 0.571038830 0.478756390
0.095741610 0.468418170 0.589987990
0.198325720 0.627037820 0.367696110
0.135018270 0.428893380 0.743809200
0.237520740 0.372512420 0.855194690
0.294699140 0.532477170 0.965348620
0.039035860 0.570898330 0.812445830
0.095930030 0.468357040 0.923049590
0.197821950 0.627176270 0.701322630
0.135376030 0.763142210 0.076995290
0.237311330 0.705795050 0.187703820
0.293914100 0.864860610 0.298844450
0.039695870 0.904093960 0.144807700
0.095728130 0.801893850 0.256238120
0.199251440 0.961735040 0.034372210
0.134916160 0.762213970 0.409842260
0.237680900 0.706098120 0.521121100
0.293821570 0.864956880 0.632387760
0.039689810 0.905083770 0.478767290
0.095498110 0.801745550 0.589977710
0.198483440 0.960710970 0.367552970
0.134930360 0.762413470 0.743792160
0.237493230 0.705824590 0.855052030
0.294483970 0.865181980 0.966067150
0.039228340 0.904207240 0.812264650
0.096275170 0.802316610 0.923414040
0.198223500 0.960631820 0.701188680
0.468193860 0.096178380 0.076960180
0.570431620 0.039227130 0.188007160
0.627861780 0.198554280 0.299153420
0.372553240 0.237635250 0.145199160
0.430171140 0.135553980 0.256041500
0.531642800 0.294370630 0.033918290
0.468438820 0.095662390 0.409902820
0.570935680 0.039384310 0.521269890
0.627291510 0.198292790 0.632395710
0.373503980 0.238013180 0.479104830
0.428766000 0.134643000 0.590213350
0.532124980 0.294260520 0.368207900
0.468217190 0.095616750 0.743729680
0.570655030 0.039378230 0.854851380
0.627546720 0.198248780 0.965963120
0.372538460 0.237927250 0.812272970
0.429331060 0.135334000 0.922988980
0.531660560 0.293858630 0.701228330
0.468266630 0.429226550 0.076951630
0.570863290 0.372566100 0.187772390
0.627812640 0.532106280 0.298444600
0.371520150 0.570553500 0.144757680
0.429382160 0.469121830 0.256071480
0.531411210 0.627519290 0.034184640
0.469178470 0.429269030 0.409504590
0.573203150 0.373291280 0.521136280
0.632456740 0.535002930 0.633186850
0.373186350 0.569338070 0.478766320
0.532320500 0.627542670 0.367711490
0.470578870 0.430684150 0.744453200
0.571074470 0.372802820 0.855053930
0.627660040 0.531795180 0.966238340
0.373293060 0.570132770 0.811377030
0.429405720 0.468350310 0.923175470
0.536705720 0.629425300 0.703161910
0.468121260 0.762568750 0.076797690
0.569236140 0.704556960 0.188261900
0.626903170 0.864579370 0.299045520
0.372241780 0.904210970 0.145092550
0.428747130 0.801542080 0.256408840
0.531213660 0.961186040 0.034067320
0.467848280 0.761504480 0.410152440
0.570713010 0.705573420 0.521711630
0.627300370 0.865138710 0.632593060
0.372653800 0.904338030 0.478812880
0.428919290 0.801663870 0.590040820
0.531460510 0.960230150 0.367838640
0.468323800 0.761693860 0.743464190
0.570011130 0.706437890 0.856500200
0.628064650 0.866219640 0.966458760
0.372237360 0.904013190 0.812211300
0.429608780 0.802121770 0.923089040
0.531288580 0.960307540 0.701362890
0.796398480 0.092773230 0.074729870
0.959805160 0.196138140 0.298599940
0.705538370 0.237478640 0.145183000
0.762181300 0.134611730 0.256078050
0.864404700 0.293315860 0.034161660
0.800930720 0.094997280 0.410045970
0.903038540 0.038342230 0.521855510
0.960693100 0.198767430 0.631926210
0.706077170 0.237660040 0.478642240
0.762347100 0.135188770 0.589975160
0.865219970 0.293399580 0.367617520
0.801754120 0.095602000 0.743450340
0.904038180 0.039130510 0.854951720
0.960073090 0.197083730 0.966766220
0.705085240 0.238167050 0.811768160
0.763417000 0.136439410 0.921175450
0.864892860 0.293954100 0.701414110
0.801729050 0.429149620 0.076958870
0.904130570 0.372525310 0.187600740
0.960783530 0.531599130 0.298550030
0.705866110 0.570720700 0.144733040
0.762580880 0.468492830 0.255988960
0.865068500 0.627636680 0.033882710
0.801739550 0.428670070 0.409444030
0.904205070 0.372948040 0.521256690
0.961645870 0.532161660 0.632767640
0.706484630 0.571441020 0.478425310
0.764132920 0.469017950 0.589503500
0.865152960 0.627335650 0.367301820
0.802106940 0.429540900 0.743625900
0.903807010 0.372578110 0.855098100
0.961032300 0.531586960 0.966256420
0.706223490 0.571038970 0.812500740
0.762657370 0.468327190 0.923324480
0.865670530 0.627743640 0.701444980
0.801844770 0.762586370 0.076984670
0.904385370 0.705736810 0.187644900
0.960239150 0.864611840 0.298584180
0.700639390 0.902203370 0.144078200
0.760588830 0.800313610 0.256072250
0.863295110 0.960691630 0.033427080
0.801542370 0.762578900 0.409081550
0.904514060 0.706760950 0.520611720
0.960669480 0.865146930 0.632358750
0.705014870 0.903748820 0.478910930
0.762307030 0.801722100 0.590098050
0.864277710 0.960321230 0.367893590
0.801991920 0.762477110 0.743867120
0.904237710 0.706140570 0.855331540
0.961208850 0.865536810 0.966153750
0.705712130 0.904186510 0.812334620
0.762522090 0.802083260 0.923376470
0.864865120 0.960492440 0.701337820
0.429308010 0.459603300 0.587722190
0.903646680 0.029999280 0.190137140
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: Explicit k-points
k-points in reciprocal lattice
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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 42 k-points in BZ NKDIM = 42 number of bands NBANDS= 1164
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 = 2747 max aug-charges IRDMAX= 5007
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 8.29, 8.29, 8.32 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.58, 16.58, 16.64 a.u.
SYSTEM = Si81N2O160 Meta-GGA MBJLDA GPU
POSCAR = Si81N2O160 Meta-GGA MBJLDA GPU
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 = 1 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 = T 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. 23.54 23.54 26.06*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 300; 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 = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.476E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 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 = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.21E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.87 80.10
Fermi-wavevector in a.u.,A,eV,Ry = 1.253267 2.368331 21.370362 1.570677
Thomas-Fermi vector in A = 2.387128
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 517
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
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 : 2884.22
direct lattice vectors reciprocal lattice vectors
14.436000000 0.000000000 0.000000000 0.069271266 0.039993784 0.000000000
-7.218000000 12.501942730 0.000000000 0.000000000 0.079987568 0.000000000
0.000000000 0.000000000 15.981000000 0.000000000 0.000000000 0.062574307
length of vectors
14.436000000 14.436000001 15.981000000 0.079987568 0.079987568 0.062574307
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.250
0.03463563 0.01999689 0.00000000 0.250
0.03463563 0.05999068 0.00000000 0.250
0.00000000 0.03999378 0.00000000 0.250
0.00000000 0.03999378 0.00000000 0.000
0.00000000 0.03555003 0.00000000 0.000
0.00000000 0.03110628 0.00000000 0.000
0.00000000 0.02666252 0.00000000 0.000
0.00000000 0.02221877 0.00000000 0.000
0.00000000 0.01777501 0.00000000 0.000
0.00000000 0.01333126 0.00000000 0.000
0.00000000 0.00888751 0.00000000 0.000
0.00000000 0.00444376 0.00000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00384841 0.00222188 0.00000000 0.000
0.00769681 0.00444375 0.00000000 0.000
0.01154521 0.00666563 0.00000000 0.000
0.01539361 0.00888751 0.00000000 0.000
0.01924202 0.01110939 0.00000000 0.000
0.02309042 0.01333126 0.00000000 0.000
0.02693883 0.01555314 0.00000000 0.000
0.03078723 0.01777501 0.00000000 0.000
0.03463563 0.01999689 0.00000000 0.000
0.03174933 0.01833048 0.00260726 0.000
0.02886303 0.01666408 0.00521452 0.000
0.02597672 0.01499767 0.00782179 0.000
0.02309042 0.01333126 0.01042905 0.000
0.02020412 0.01166486 0.01303631 0.000
0.01731782 0.00999845 0.01564358 0.000
0.01443151 0.00833204 0.01825084 0.000
0.01154521 0.00666563 0.02085810 0.000
0.00865891 0.00499922 0.02346537 0.000
0.00577260 0.00333281 0.02607263 0.000
0.00288631 0.00166641 0.02867989 0.000
0.00000000 0.00000000 0.03128715 0.000
0.00000000 0.00000000 0.02681756 0.000
0.00000000 0.00000000 0.02234797 0.000
0.00000000 0.00000000 0.01787837 0.000
0.00000000 0.00000000 0.01340878 0.000
0.00000000 0.00000000 0.00893918 0.000
0.00000000 0.00000000 0.00446960 0.000
0.00000000 0.00000000 0.00000000 0.000
k-points in reciprocal lattice and weights: Explicit k-points
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
0.00000000 0.50000000 0.00000000 0.000
0.00000000 0.44444440 0.00000000 0.000
0.00000000 0.38888890 0.00000000 0.000
0.00000000 0.33333330 0.00000000 0.000
0.00000000 0.27777780 0.00000000 0.000
0.00000000 0.22222220 0.00000000 0.000
0.00000000 0.16666670 0.00000000 0.000
0.00000000 0.11111110 0.00000000 0.000
0.00000000 0.05555560 0.00000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.05555560 0.00000000 0.00000000 0.000
0.11111110 0.00000000 0.00000000 0.000
0.16666670 0.00000000 0.00000000 0.000
0.22222220 0.00000000 0.00000000 0.000
0.27777780 0.00000000 0.00000000 0.000
0.33333330 0.00000000 0.00000000 0.000
0.38888890 0.00000000 0.00000000 0.000
0.44444440 0.00000000 0.00000000 0.000
0.50000000 0.00000000 0.00000000 0.000
0.45833330 0.00000000 0.04166670 0.000
0.41666670 0.00000000 0.08333330 0.000
0.37500000 0.00000000 0.12500000 0.000
0.33333330 0.00000000 0.16666670 0.000
0.29166670 0.00000000 0.20833330 0.000
0.25000000 0.00000000 0.25000000 0.000
0.20833330 0.00000000 0.29166670 0.000
0.16666670 0.00000000 0.33333330 0.000
0.12500000 0.00000000 0.37500000 0.000
0.08333330 0.00000000 0.41666670 0.000
0.04166670 0.00000000 0.45833330 0.000
0.00000000 0.00000000 0.50000000 0.000
0.00000000 0.00000000 0.42857140 0.000
0.00000000 0.00000000 0.35714290 0.000
0.00000000 0.00000000 0.28571430 0.000
0.00000000 0.00000000 0.21428570 0.000
0.00000000 0.00000000 0.14285710 0.000
0.00000000 0.00000000 0.07142860 0.000
0.00000000 0.00000000 0.00000000 0.000
position of ions in fractional coordinates (direct lattice)
0.15293676 0.00051923 0.11133101
0.00146942 0.15171548 0.22168938
0.18083416 0.18092267 0.00005415
0.15284255 0.00051767 0.44418001
0.99916438 0.15206644 0.55505642
0.18403892 0.18336946 0.33394886
0.15229081 0.00003659 0.77786740
0.99969436 0.15224549 0.88943669
0.18037726 0.18067254 0.66661435
0.15276042 0.33364720 0.11075771
0.99979769 0.48610801 0.22129429
0.18141349 0.51478794 0.99970403
0.14979056 0.33271301 0.44416459
0.00015496 0.48599524 0.55561885
0.18018758 0.51400489 0.33248145
0.15233980 0.33317957 0.77836397
0.99992445 0.48566481 0.88921993
0.18065948 0.51412227 0.66698965
0.15233454 0.66689782 0.11073301
0.99992678 0.81918823 0.22185062
0.18152111 0.84835881 0.00024565
0.15247913 0.66666253 0.44433335
0.00013231 0.81963629 0.55536861
0.18077117 0.84753665 0.33312095
0.15227238 0.66663990 0.77819537
0.00029197 0.81937330 0.88925025
0.18066468 0.84743426 0.66680890
0.48542986 0.00023381 0.11108020
0.33417991 0.15309212 0.22248697
0.51435354 0.18111231 0.99999233
0.48577206 0.00003163 0.44445499
0.33350100 0.15274102 0.55568744
0.51466394 0.18137579 0.33342245
0.48544839 0.99977661 0.77805110
0.33329643 0.15259361 0.88913703
0.51411654 0.18061476 0.66680236
0.48572245 0.33338567 0.11093644
0.33314143 0.48588103 0.22196820
0.51432038 0.51440581 0.00017803
0.48667963 0.33414547 0.44525352
0.33181316 0.48392967 0.55613196
0.51466602 0.51449826 0.33285016
0.48606911 0.33302078 0.77813923
0.33372441 0.48585304 0.88881448
0.51780955 0.51604132 0.66689283
0.48492421 0.66636920 0.11087926
0.33309203 0.81903843 0.22194322
0.51437597 0.84812776 0.00023961
0.48608167 0.66628575 0.44453233
0.33329741 0.81920006 0.55560679
0.51373141 0.84705602 0.33340275
0.48676299 0.66678413 0.77829924
0.33341055 0.81904792 0.88916965
0.51398520 0.84725384 0.66692573
0.81536024 0.99830531 0.11087463
0.66642201 0.15238240 0.22206545
0.84634347 0.18000160 0.99952666
0.81829505 0.99933791 0.44471044
0.66666722 0.15256547 0.55550392
0.84700614 0.17999369 0.33317859
0.81899284 0.99988884 0.77802966
0.66649355 0.15287222 0.88851149
0.84755430 0.18095599 0.66676085
0.81881343 0.33301568 0.11087000
0.66678267 0.48581397 0.22176225
0.84783398 0.51431979 0.00018496
0.81930105 0.33323526 0.44421764
0.66837639 0.48662773 0.55542834
0.84762784 0.51422998 0.33291540
0.81894829 0.33349445 0.77801995
0.66698189 0.48601774 0.88939202
0.84845910 0.51476766 0.66688187
0.81919903 0.66659046 0.11092732
0.66514457 0.81810743 0.22190593
0.84777321 0.84737778 0.00011574
0.81935837 0.66733434 0.44373144
0.66644110 0.81895105 0.55594238
0.84701296 0.84784765 0.33202902
0.81942822 0.66678298 0.77816901
0.66657224 0.81968830 0.88960089
0.84752511 0.84743474 0.66689527
0.13489834 0.09589595 0.07696680
0.23765427 0.04003445 0.18851672
0.29717938 0.19984376 0.30028722
0.03936759 0.23793078 0.14496852
0.10192797 0.14149232 0.25550265
0.19847293 0.29434983 0.03382277
0.13575535 0.09630811 0.40947379
0.23789980 0.03971391 0.52104769
0.29349305 0.19774309 0.63264800
0.03645373 0.23515549 0.47674723
0.09560299 0.13574535 0.58944734
0.20099685 0.29580655 0.36960220
0.13422821 0.09524636 0.74328815
0.23746003 0.03958954 0.85475360
0.29414479 0.19830250 0.96611809
0.03901126 0.23772968 0.81279050
0.09580291 0.13495152 0.92311923
0.19822099 0.29370206 0.70167402
0.13579793 0.42974261 0.07661396
0.23756363 0.37259594 0.18783353
0.29369878 0.53127050 0.29908398
0.03867927 0.57124156 0.14445066
0.09637373 0.46964157 0.25481205
0.19843136 0.62789184 0.03382496
0.13161951 0.42721013 0.40803865
0.23044672 0.37324401 0.52343493
0.29441914 0.53279266 0.63274557
0.03935077 0.57103883 0.47875639
0.09574161 0.46841817 0.58998799
0.19832572 0.62703782 0.36769611
0.13501827 0.42889338 0.74380920
0.23752074 0.37251242 0.85519469
0.29469914 0.53247717 0.96534862
0.03903586 0.57089833 0.81244583
0.09593003 0.46835704 0.92304959
0.19782195 0.62717627 0.70132263
0.13537603 0.76314221 0.07699529
0.23731133 0.70579505 0.18770382
0.29391410 0.86486061 0.29884445
0.03969587 0.90409396 0.14480770
0.09572813 0.80189385 0.25623812
0.19925144 0.96173504 0.03437221
0.13491616 0.76221397 0.40984226
0.23768090 0.70609812 0.52112110
0.29382157 0.86495688 0.63238776
0.03968981 0.90508377 0.47876729
0.09549811 0.80174555 0.58997771
0.19848344 0.96071097 0.36755297
0.13493036 0.76241347 0.74379216
0.23749323 0.70582459 0.85505203
0.29448397 0.86518198 0.96606715
0.03922834 0.90420724 0.81226465
0.09627517 0.80231661 0.92341404
0.19822350 0.96063182 0.70118868
0.46819386 0.09617838 0.07696018
0.57043162 0.03922713 0.18800716
0.62786178 0.19855428 0.29915342
0.37255324 0.23763525 0.14519916
0.43017114 0.13555398 0.25604150
0.53164280 0.29437063 0.03391829
0.46843882 0.09566239 0.40990282
0.57093568 0.03938431 0.52126989
0.62729151 0.19829279 0.63239571
0.37350398 0.23801318 0.47910483
0.42876600 0.13464300 0.59021335
0.53212498 0.29426052 0.36820790
0.46821719 0.09561675 0.74372968
0.57065503 0.03937823 0.85485138
0.62754672 0.19824878 0.96596312
0.37253846 0.23792725 0.81227297
0.42933106 0.13533400 0.92298898
0.53166056 0.29385863 0.70122833
0.46826663 0.42922655 0.07695163
0.57086329 0.37256610 0.18777239
0.62781264 0.53210628 0.29844460
0.37152015 0.57055350 0.14475768
0.42938216 0.46912183 0.25607148
0.53141121 0.62751929 0.03418464
0.46917847 0.42926903 0.40950459
0.57320315 0.37329128 0.52113628
0.63245674 0.53500293 0.63318685
0.37318635 0.56933807 0.47876632
0.53232050 0.62754267 0.36771149
0.47057887 0.43068415 0.74445320
0.57107447 0.37280282 0.85505393
0.62766004 0.53179518 0.96623834
0.37329306 0.57013277 0.81137703
0.42940572 0.46835031 0.92317547
0.53670572 0.62942530 0.70316191
0.46812126 0.76256875 0.07679769
0.56923614 0.70455696 0.18826190
0.62690317 0.86457937 0.29904552
0.37224178 0.90421097 0.14509255
0.42874713 0.80154208 0.25640884
0.53121366 0.96118604 0.03406732
0.46784828 0.76150448 0.41015244
0.57071301 0.70557342 0.52171163
0.62730037 0.86513871 0.63259306
0.37265380 0.90433803 0.47881288
0.42891929 0.80166387 0.59004082
0.53146051 0.96023015 0.36783864
0.46832380 0.76169386 0.74346419
0.57001113 0.70643789 0.85650020
0.62806465 0.86621964 0.96645876
0.37223736 0.90401319 0.81221130
0.42960878 0.80212177 0.92308904
0.53128858 0.96030754 0.70136289
0.79639848 0.09277323 0.07472987
0.95980516 0.19613814 0.29859994
0.70553837 0.23747864 0.14518300
0.76218130 0.13461173 0.25607805
0.86440470 0.29331586 0.03416166
0.80093072 0.09499728 0.41004597
0.90303854 0.03834223 0.52185551
0.96069310 0.19876743 0.63192621
0.70607717 0.23766004 0.47864224
0.76234710 0.13518877 0.58997516
0.86521997 0.29339958 0.36761752
0.80175412 0.09560200 0.74345034
0.90403818 0.03913051 0.85495172
0.96007309 0.19708373 0.96676622
0.70508524 0.23816705 0.81176816
0.76341700 0.13643941 0.92117545
0.86489286 0.29395410 0.70141411
0.80172905 0.42914962 0.07695887
0.90413057 0.37252531 0.18760074
0.96078353 0.53159913 0.29855003
0.70586611 0.57072070 0.14473304
0.76258088 0.46849283 0.25598896
0.86506850 0.62763668 0.03388271
0.80173955 0.42867007 0.40944403
0.90420507 0.37294804 0.52125669
0.96164587 0.53216166 0.63276764
0.70648463 0.57144102 0.47842531
0.76413292 0.46901795 0.58950350
0.86515296 0.62733565 0.36730182
0.80210694 0.42954090 0.74362590
0.90380701 0.37257811 0.85509810
0.96103230 0.53158696 0.96625642
0.70622349 0.57103897 0.81250074
0.76265737 0.46832719 0.92332448
0.86567053 0.62774364 0.70144498
0.80184477 0.76258637 0.07698467
0.90438537 0.70573681 0.18764490
0.96023915 0.86461184 0.29858418
0.70063939 0.90220337 0.14407820
0.76058883 0.80031361 0.25607225
0.86329511 0.96069163 0.03342708
0.80154237 0.76257890 0.40908155
0.90451406 0.70676095 0.52061172
0.96066948 0.86514693 0.63235875
0.70501487 0.90374882 0.47891093
0.76230703 0.80172210 0.59009805
0.86427771 0.96032123 0.36789359
0.80199192 0.76247711 0.74386712
0.90423771 0.70614057 0.85533154
0.96120885 0.86553681 0.96615375
0.70571213 0.90418651 0.81233462
0.76252209 0.80208326 0.92337647
0.86486512 0.96049244 0.70133782
0.42930801 0.45960330 0.58772219
0.90364668 0.02999928 0.19013714
position of ions in cartesian coordinates (Angst):
2.20404727 0.00649138 1.77918087
-1.07386979 1.89673824 3.54281798
1.30462210 2.26188486 0.00086537
2.20269851 0.00647188 7.09844074
13.32632143 1.90112592 8.87035665
1.33322509 2.29247449 5.33683673
2.19820603 0.00045745 12.43109892
13.33267983 1.90336440 14.21408774
1.29983173 2.25875775 10.65316393
-0.20301607 4.17123819 1.77001896
10.92435184 6.07729450 3.53650405
-1.09685421 6.43584934 15.97627010
-0.23914598 4.15955900 7.09819431
-3.50567664 6.07588466 8.87934484
-1.10889939 6.42605970 5.31338605
-0.20571278 4.16539190 12.43903460
10.92938076 6.07175364 14.21062370
-1.10293429 6.42752718 10.65916160
-2.61456705 8.33751835 1.76962423
8.52204235 10.24144434 3.54539476
-3.50301515 10.60613326 0.00392573
-2.61078142 8.33457677 7.10089127
-5.91422471 10.24704596 8.87534576
-3.50790693 10.59585466 5.32360590
-2.61360272 8.33429385 12.43634021
-5.91002160 10.24375807 14.21110825
-3.50870517 10.59457459 10.65627303
7.00597782 0.00292308 1.77517268
3.71920226 1.91394892 3.55556427
6.11793905 2.26425573 15.98087743
7.01237715 0.00039544 7.10283520
3.71193575 1.90955948 8.88044098
6.12051819 2.26754974 5.32842417
-0.20845461 12.49914992 12.43403463
3.71004659 1.90771657 14.20929888
6.11810903 2.25803539 10.65616852
4.60551152 4.16796855 1.77287525
1.30214041 6.07445681 3.54727380
3.71174787 6.43107198 0.00284510
4.61384514 4.17746753 7.11559650
1.29705042 6.05006102 8.88754485
3.71607022 6.43222778 5.31927841
4.61314968 4.16340672 12.43544303
1.31075834 6.07410688 14.20414420
3.75031242 6.45151903 10.65761432
2.19051301 8.33090958 1.77196145
-1.10330284 10.23957155 3.54687460
1.30374533 10.60324468 0.00382921
2.20782444 8.32986629 7.10407117
-1.10150462 10.24159223 8.87915211
1.30217628 10.58984585 5.32810935
2.21406267 8.33609701 12.43800015
-1.09877319 10.23969019 14.20982018
1.30441213 10.59231899 10.65814009
4.56477270 12.48075581 1.77188746
8.52057197 1.90507604 3.54882796
10.91856278 2.25036969 15.97343555
4.59968631 12.49366532 7.10691754
8.52279043 1.90736477 8.87750815
10.92818618 2.25027080 5.32452705
4.60578299 12.50055301 12.43369200
8.51806920 1.91119974 14.19930212
10.92915354 2.26230142 10.65550514
9.41668350 4.16334296 1.77181347
6.11906939 6.07361843 3.54398252
8.52697109 6.42999656 0.00295585
9.42213785 4.16608814 7.09904210
6.13620261 6.08379201 8.87630030
8.52464350 6.42887376 5.32032101
9.41517457 4.16932851 12.43353682
6.12047452 6.07616595 14.21337387
8.53276260 6.43559580 10.65743916
7.01450726 8.33367576 1.77272950
3.69692758 10.22793224 3.54627867
6.12208124 10.59386848 0.00184964
7.01143816 8.34297570 7.09127214
3.70955504 10.23847913 8.88451517
6.10771475 10.59974276 5.30615577
7.01642623 8.33608263 12.43591895
3.70612671 10.24769618 14.21671182
6.11808853 10.59458059 10.65765331
1.25521547 1.19888567 1.23000643
3.14180838 0.50050840 3.01268570
2.84760927 2.49843524 4.79889006
-1.14907384 2.97459699 2.31674192
0.45014061 1.76892888 4.08318785
0.74053814 3.67994472 0.54052169
1.26461229 1.20403848 6.54380064
3.14766651 0.49650103 8.32686313
2.80955605 2.47217279 10.11034769
-1.17110628 2.93990047 7.61889748
0.40031483 1.69708059 9.41995794
0.76645885 3.69815655 5.90661276
1.25023021 1.19076454 11.87848793
3.14221569 0.49494616 13.65981728
2.81492674 2.47916650 15.43953320
-1.15276628 2.97208284 12.98920498
0.40893074 1.68715617 14.75236841
0.74157674 3.67184633 11.21345251
-1.14150324 5.37261750 1.22436769
0.74007107 4.65817310 3.00176764
0.40512512 6.64191337 4.77966108
-3.56484764 7.14162927 2.30846600
-1.99862169 5.87143201 4.07215137
-1.66756819 7.84986782 0.54055669
-1.18354347 5.34095658 6.52086567
0.63265359 4.66627524 8.36501362
0.40453729 6.66094332 10.11190695
-3.55369056 7.13909475 7.65100587
-1.99891647 5.85613714 9.42859807
-1.66292889 7.83919092 5.87615153
-1.14662867 5.36200047 11.88681483
0.74005476 4.65712894 13.66686634
0.41085657 6.65699908 15.42723630
-3.55722247 7.13733823 12.98369681
-1.99575520 5.85537289 14.75125550
-1.67120065 7.84092181 11.20783695
-3.55407210 9.54076020 1.23046173
-1.66860231 8.82380929 2.99969475
-1.99961994 10.81243782 4.77583316
-5.95270062 11.30293091 2.31417185
-4.40613852 10.02523099 4.09494140
-4.06540973 12.02355639 0.54930229
-3.55401075 9.52915540 6.54968916
-1.66545476 8.82759826 8.32803630
-2.00165058 10.81364138 10.10618879
-5.95993255 11.31530546 7.65118006
-4.40838866 10.02337695 9.42843378
-4.06910484 12.01075353 5.87386401
-3.55524575 9.53164954 11.88654251
-1.66618962 8.82417860 13.66458649
-1.99371294 10.81645556 15.43871912
-5.96026754 11.30434713 12.98080137
-4.40129294 10.03051631 14.75707977
-4.07228603 12.00976400 11.20569630
6.06463102 1.20241660 1.22990064
7.95160944 0.49041533 3.00454242
7.63064786 2.48231424 4.78077081
3.66292734 2.97090229 2.32042778
5.23152195 1.69468809 4.09179921
5.55002825 3.68020476 0.54204819
6.07189167 1.19596572 6.55065697
7.95775153 0.49238039 8.33041411
7.62430288 2.47904510 10.10631584
3.67392432 2.97562715 7.65657429
5.21781280 1.68329907 9.43219955
5.55778378 3.67882817 5.88433045
6.06902165 1.19539513 11.88554402
7.95374395 0.49230438 13.66137990
7.62830476 2.47849489 15.43705662
3.66060632 2.97455285 12.98093433
5.22098237 1.69193792 14.75028689
5.55398025 3.67380376 11.20632994
3.66173983 5.36616575 1.22976400
5.55180034 4.65780005 3.00079056
5.22236014 6.65236224 4.76944315
1.24500972 7.13302718 2.31337248
2.81243949 5.86493425 4.09227832
3.14201799 7.84521023 0.54630473
3.67459653 5.36669683 6.54429285
5.58034421 4.66686620 8.32827889
5.26849435 6.68857599 10.11895905
1.27783596 7.11783195 7.65116456
3.15497575 7.84550252 5.87639732
3.68459837 5.38438858 11.89710659
5.55314029 4.66075951 13.66461686
5.22240273 6.64847288 15.44145491
1.27364028 7.12776724 12.96661632
2.81834844 5.85528875 14.75326719
3.20469196 7.86903905 11.23723048
1.25357727 9.53359084 1.22730388
3.13200078 8.80833076 3.00861342
2.80944027 10.80892177 4.77904646
-1.15291245 11.30439376 2.31872404
0.40386284 10.02083318 4.09766967
0.73075956 12.01669282 0.54442984
1.25731843 9.52028540 6.55464614
3.14598407 8.82103849 8.33747356
2.81113693 10.81591461 10.10946969
-1.14788164 11.30598226 7.65190864
0.40546906 10.02235579 9.42944234
0.74122270 12.00474234 5.87842931
1.26281610 9.52265302 11.88130122
3.12961198 8.83184604 13.68772970
2.81436793 10.82942833 15.44497744
-1.15154868 11.30192113 12.97994879
0.41211741 10.02808043 14.75188595
0.73818212 12.00570987 11.20848035
10.82717128 1.15984561 1.19425805
12.44002220 2.45210779 4.77192564
8.47103109 2.96894436 2.32016952
10.03122178 1.68290814 4.09238332
10.36139237 3.66701808 0.54593749
10.87654551 1.18765055 6.55294465
12.75951015 0.47935236 8.33977291
12.43386228 2.48497903 10.09881276
8.47749986 2.97121221 7.64918164
10.02945019 1.69012226 9.42839303
10.37255732 3.66806475 5.87489559
10.88406724 1.19521073 11.88107988
12.76825115 0.48920740 13.66298344
12.43706476 2.46392951 15.44989096
8.45952076 2.97755082 12.97286696
10.03586815 1.70575769 14.72130487
10.36383263 3.67499732 11.20929889
8.47615861 5.36520397 1.22987970
10.36314122 4.65729009 2.99804743
10.03278852 6.64602188 4.77112803
6.07042115 7.13511751 2.31297871
7.62703634 5.85707053 4.09095957
7.95784731 7.84667783 0.54147959
8.47977158 5.35920867 6.54332504
10.36116544 4.66257504 8.33020316
10.04117692 6.65305460 10.11225965
6.07415084 7.14412291 7.64571488
7.64565127 5.86363555 9.42085543
7.96123941 7.84291437 5.86985039
8.47878957 5.37009573 11.88388551
10.35808920 4.65795019 13.66532274
10.03646761 6.64586973 15.44174385
6.07328302 7.13909650 12.98457433
7.62933614 5.85499971 14.75564851
7.96576618 7.84801504 11.20979223
6.07108268 9.53381112 1.23029201
7.96169891 8.82308118 2.99875315
7.62124411 10.80932771 4.77167378
3.60232631 11.27929486 2.30251371
5.20319671 10.00547492 4.09229063
5.52825602 12.01051174 0.53419817
6.06677115 9.53371773 6.53753225
7.95616443 8.83588492 8.31989590
7.62359407 10.81601737 10.10572518
3.65433568 11.29861599 7.65347557
5.21783417 10.02308378 9.43035694
5.54511438 12.00588102 5.87930746
6.07399558 9.53244516 11.88774044
7.95665295 8.82812897 13.66905334
7.62856626 10.82089163 15.44010308
3.66124208 11.30408797 12.98191956
5.21833192 10.02759898 14.75647937
5.55235844 12.00802148 11.20807970
2.88007381 5.74593414 9.39238832
12.82850867 0.37504928 3.03858163
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 52391
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 52360
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 52360
k-point 4 : 0.0000 0.5000 0.0000 plane waves: 52360
k-point 5 : 0.0000 0.5000 0.0000 plane waves: 52360
k-point 6 : 0.0000 0.4444 0.0000 plane waves: 52378
k-point 7 : 0.0000 0.3889 0.0000 plane waves: 52374
k-point 8 : 0.0000 0.3333 0.0000 plane waves: 52381
k-point 9 : 0.0000 0.2778 0.0000 plane waves: 52387
k-point 10 : 0.0000 0.2222 0.0000 plane waves: 52369
k-point 11 : 0.0000 0.1667 0.0000 plane waves: 52385
k-point 12 : 0.0000 0.1111 0.0000 plane waves: 52413
k-point 13 : 0.0000 0.0556 0.0000 plane waves: 52393
k-point 14 : 0.0000 0.0000 0.0000 plane waves: 52391
k-point 15 : 0.0556 0.0000 0.0000 plane waves: 52393
k-point 16 : 0.1111 0.0000 0.0000 plane waves: 52413
k-point 17 : 0.1667 0.0000 0.0000 plane waves: 52385
k-point 18 : 0.2222 0.0000 0.0000 plane waves: 52369
k-point 19 : 0.2778 0.0000 0.0000 plane waves: 52387
k-point 20 : 0.3333 0.0000 0.0000 plane waves: 52381
k-point 21 : 0.3889 0.0000 0.0000 plane waves: 52374
k-point 22 : 0.4444 0.0000 0.0000 plane waves: 52378
k-point 23 : 0.5000 0.0000 0.0000 plane waves: 52360
k-point 24 : 0.4583 0.0000 0.0417 plane waves: 52372
k-point 25 : 0.4167 0.0000 0.0833 plane waves: 52372
k-point 26 : 0.3750 0.0000 0.1250 plane waves: 52388
k-point 27 : 0.3333 0.0000 0.1667 plane waves: 52378
k-point 28 : 0.2917 0.0000 0.2083 plane waves: 52393
k-point 29 : 0.2500 0.0000 0.2500 plane waves: 52378
k-point 30 : 0.2083 0.0000 0.2917 plane waves: 52444
k-point 31 : 0.1667 0.0000 0.3333 plane waves: 52447
k-point 32 : 0.1250 0.0000 0.3750 plane waves: 52447
k-point 33 : 0.0833 0.0000 0.4167 plane waves: 52444
k-point 34 : 0.0417 0.0000 0.4583 plane waves: 52428
k-point 35 : 0.0000 0.0000 0.5000 plane waves: 52396
k-point 36 : 0.0000 0.0000 0.4286 plane waves: 52420
k-point 37 : 0.0000 0.0000 0.3571 plane waves: 52420
k-point 38 : 0.0000 0.0000 0.2857 plane waves: 52438
k-point 39 : 0.0000 0.0000 0.2143 plane waves: 52456
k-point 40 : 0.0000 0.0000 0.1429 plane waves: 52450
k-point 41 : 0.0000 0.0000 0.0714 plane waves: 52420
k-point 42 : 0.0000 0.0000 0.0000 plane waves: 52391
maximum and minimum number of plane-waves per node : 52456 52360
maximum number of plane-waves: 52456
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 32079943. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35013. kBytes
fftplans : 29847. kBytes
grid : 70253. kBytes
one-center: 746. kBytes
wavefun : 31914084. kBytes
INWAV: cpu time 0.0001: real time 0.0001
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:
number of electron 1293.9997980 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2637
Maximum index for augmentation-charges 1197 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.125
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0645: real time 0.0645
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.3048: real time 1.3047
CMBJ = 1.0000
SETDIJ: cpu time 11.3770: real time 11.3759
TRIAL : cpu time 669.7514: real time 670.1660
CORREC: cpu time 0.0271: real time 0.0271
--------------------------------------------
LOOP: cpu time 684.9985: real time 685.4109
eigenvalue-minimisations :102076
total energy-change (2. order) : 0.9367914E+05 (-0.5130853E+05)
number of electron 1293.9997980 magnetization
augmentation part 1293.9997980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58800105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.54370632 -67583.32239020
entropy T*S EENTRO = 0.01165829
eigenvalues EBANDS = 26145.41056833
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 93679.14469291 eV
energy without entropy = 93679.13303462 energy(sigma->0) = 93679.14080681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 1067.6022: real time 1068.0229
CORREC: cpu time 0.0285: real time 0.0285
--------------------------------------------
LOOP: cpu time 1067.6309: real time 1068.0516
eigenvalue-minimisations :195464
total energy-change (2. order) :-0.7526573E+04 (-0.6851022E+04)
number of electron 1293.9997980 magnetization
augmentation part 1293.9997980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58800105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.54370632 -67583.32239020
entropy T*S EENTRO = -0.02583164
eigenvalues EBANDS = 18618.87540856
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 86152.57204322 eV
energy without entropy = 86152.59787486 energy(sigma->0) = 86152.58065376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 1036.9118: real time 1037.2619
CORREC: cpu time 0.0294: real time 0.0294
--------------------------------------------
LOOP: cpu time 1036.9413: real time 1037.2915
eigenvalue-minimisations :188272
total energy-change (2. order) :-0.1012168E+04 (-0.9037791E+03)
number of electron 1293.9997980 magnetization
augmentation part 1293.9997980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58800105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.54370632 -67583.32239020
entropy T*S EENTRO = 0.01421902
eigenvalues EBANDS = 17606.66708084
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 85140.40376616 eV
energy without entropy = 85140.38954713 energy(sigma->0) = 85140.39902648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 1065.9369: real time 1066.3732
CORREC: cpu time 0.0304: real time 0.0304
--------------------------------------------
LOOP: cpu time 1065.9675: real time 1066.4038
eigenvalue-minimisations :195184
total energy-change (2. order) :-0.1585533E+03 (-0.1476694E+03)
number of electron 1293.9997980 magnetization
augmentation part 1293.9997980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58800105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.54370632 -67583.32239020
entropy T*S EENTRO = -0.00255618
eigenvalues EBANDS = 17448.13059216
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 84981.85050227 eV
energy without entropy = 84981.85305845 energy(sigma->0) = 84981.85135433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 1035.3677: real time 1035.8481
CORREC: cpu time 0.0292: real time 0.0292
CHARGE: cpu time 742.5080: real time 742.3681
--------------------------------------------
LOOP: cpu time 1777.9051: real time 1778.2457
eigenvalue-minimisations :187960
total energy-change (2. order) :-0.2820928E+02 (-0.2675332E+02)
number of electron 1293.9999491 magnetization
augmentation part -3.4892154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58800105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.54370632 -67583.32239020
entropy T*S EENTRO = 0.00120450
eigenvalues EBANDS = 17419.91755224
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 84953.64122303 eV
energy without entropy = 84953.64001853 energy(sigma->0) = 84953.64082153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.0523: real time 1.0521
CMBJ = 2.0000
SETDIJ: cpu time 11.4804: real time 11.4791
TRIAL : cpu time 2753.9725: real time 2753.4514
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 783.8649: real time 783.7103
--------------------------------------------
LOOP: cpu time 3550.3996: real time 3549.7224
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1844183E+05 (-0.6274155E+05)
number of electron 1293.9998899 magnetization
augmentation part 37.6024179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -7505.41717306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14708.50875351
PAW double counting = 68529.24447866 -3660.73599804
entropy T*S EENTRO = -0.02209350
eigenvalues EBANDS = 5115.77761528
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 103395.46803207 eV
energy without entropy = 103395.49012557 energy(sigma->0) = 103395.47539657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.0425: real time 1.0422
CMBJ = 1.0000
SETDIJ: cpu time 11.3605: real time 11.3592
TRIAL : cpu time 2753.1009: real time 2752.5890
CORREC: cpu time 0.0233: real time 0.0233
CHARGE: cpu time 784.6942: real time 784.5507
--------------------------------------------
LOOP: cpu time 3550.2217: real time 3549.5648
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2906069E+05 (-0.4332270E+06)
number of electron 1293.9998691 magnetization
augmentation part 67.4220344 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -50992.77065366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17718.54686475
PAW double counting = 112938.82279653 -46437.89795956
entropy T*S EENTRO = -0.00272875
eigenvalues EBANDS = 73021.38968760
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 132456.15779338 eV
energy without entropy = 132456.16052213 energy(sigma->0) = 132456.15870296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.0499: real time 1.0497
CMBJ = 1.0479
SETDIJ: cpu time 11.4134: real time 11.4121
TRIAL : cpu time 2751.4490: real time 2750.9493
CORREC: cpu time 0.0227: real time 0.0226
CHARGE: cpu time 784.9720: real time 784.8190
--------------------------------------------
LOOP: cpu time 3548.9074: real time 3548.2532
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1042919E+06 (-0.1327576E+07)
number of electron 1293.9998940 magnetization
augmentation part 45.5025971 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -153029.49427435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17478.32163559
PAW double counting = 196646.35533235 -129194.43244184
entropy T*S EENTRO = 0.00853822
eigenvalues EBANDS = 278639.21922940
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 236748.05590364 eV
energy without entropy = 236748.04736542 energy(sigma->0) = 236748.05305757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.1172: real time 1.1170
CMBJ = 1.0366
SETDIJ: cpu time 11.3414: real time 11.3402
TRIAL : cpu time 2757.8860: real time 2757.3928
CORREC: cpu time 0.0199: real time 0.0199
CHARGE: cpu time 787.8402: real time 787.6877
--------------------------------------------
LOOP: cpu time 3558.2052: real time 3557.5580
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6691066E+05 (-0.1230183E+07)
number of electron 1293.9999292 magnetization
augmentation part 28.8924233 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -65287.50100727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12915.60738377
PAW double counting = 217480.25586388 -151166.66740881
entropy T*S EENTRO = 0.01902432
eigenvalues EBANDS = 129687.60250591
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 169837.39502694 eV
energy without entropy = 169837.37600262 energy(sigma->0) = 169837.38868550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.1495: real time 1.1493
CMBJ = 1.0000
SETDIJ: cpu time 11.5446: real time 11.5433
TRIAL : cpu time 2771.8846: real time 2771.3929
CORREC: cpu time 0.0210: real time 0.0210
CHARGE: cpu time 790.2474: real time 790.1019
--------------------------------------------
LOOP: cpu time 3574.8473: real time 3574.2087
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4183559E+05 (-0.1965388E+07)
number of electron 1293.9999308 magnetization
augmentation part 19.9498760 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -98850.78416999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12751.06412663
PAW double counting = 318088.43691414 -252413.56700594
entropy T*S EENTRO = -0.02185776
eigenvalues EBANDS = 205889.72381285
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 211672.98185323 eV
energy without entropy = 211673.00371099 energy(sigma->0) = 211672.98913915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1182: real time 1.1180
CMBJ = 1.0000
SETDIJ: cpu time 11.5335: real time 11.5322
TRIAL : cpu time 2774.0311: real time 2773.5490
CORREC: cpu time 0.0216: real time 0.0216
CHARGE: cpu time 787.5703: real time 787.4324
--------------------------------------------
LOOP: cpu time 3574.2750: real time 3573.6536
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8069532E+04 (-0.1717872E+07)
number of electron 1293.9999417 magnetization
augmentation part 13.9401650 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -106491.78291059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13431.85374281
PAW double counting = 421486.52818877 -356238.65126501
entropy T*S EENTRO = -0.00717138
eigenvalues EBANDS = 221346.49907919
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 219742.51412864 eV
energy without entropy = 219742.52130002 energy(sigma->0) = 219742.51651910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.1328: real time 1.1326
CMBJ = 1.0000
SETDIJ: cpu time 11.5386: real time 11.5373
TRIAL : cpu time 2765.8756: real time 2765.3867
CORREC: cpu time 0.0217: real time 0.0217
CHARGE: cpu time 787.5499: real time 787.3972
--------------------------------------------
LOOP: cpu time 3566.1189: real time 3565.4758
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6561261E+04 (-0.1158378E+07)
number of electron 1293.9999381 magnetization
augmentation part 12.5524555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -100124.22032188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13461.54953872
PAW double counting = 494203.62925180 -429143.47977520
entropy T*S EENTRO = -0.00669265
eigenvalues EBANDS = 208575.69246300
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 213181.25313630 eV
energy without entropy = 213181.25982895 energy(sigma->0) = 213181.25536718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.1190: real time 1.1188
CMBJ = 1.0000
SETDIJ: cpu time 11.5804: real time 11.5792
TRIAL : cpu time 2772.8993: real time 2772.4008
CORREC: cpu time 0.0219: real time 0.0218
CHARGE: cpu time 787.6852: real time 787.5336
--------------------------------------------
LOOP: cpu time 3573.3061: real time 3572.6545
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2838970E+05 (-0.7400933E+06)
number of electron 1293.9999398 magnetization
augmentation part 13.3581970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -73475.26618255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13334.43294363
PAW double counting = 460944.20707917 -395903.54599532
entropy T*S EENTRO = -0.02757499
eigenvalues EBANDS = 153683.64042534
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 184791.55072884 eV
energy without entropy = 184791.57830383 energy(sigma->0) = 184791.55992051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.1249: real time 1.1247
CMBJ = 1.0000
SETDIJ: cpu time 11.5820: real time 11.5809
TRIAL : cpu time 2776.8539: real time 2776.3879
CORREC: cpu time 0.0211: real time 0.0211
CHARGE: cpu time 785.5981: real time 785.4516
--------------------------------------------
LOOP: cpu time 3575.1804: real time 3574.5665
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7151723E+04 (-0.7854852E+06)
number of electron 1293.9999330 magnetization
augmentation part 14.0977917 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -81837.29881393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13428.64631382
PAW double counting = 491074.00880713 -425986.11030223
entropy T*S EENTRO = -0.01558437
eigenvalues EBANDS = 169055.96655366
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 191943.27413468 eV
energy without entropy = 191943.28971906 energy(sigma->0) = 191943.27932947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1056: real time 1.1055
CMBJ = 1.0000
SETDIJ: cpu time 11.4535: real time 11.4522
TRIAL : cpu time 2771.4750: real time 2770.9955
CORREC: cpu time 0.0219: real time 0.0219
CHARGE: cpu time 786.9963: real time 786.8497
--------------------------------------------
LOOP: cpu time 3571.0525: real time 3570.4251
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8285919E+04 (-0.6483194E+06)
number of electron 1293.9999328 magnetization
augmentation part 16.0886707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -76399.53786447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13824.18635353
PAW double counting = 501789.98843026 -436631.64146913
entropy T*S EENTRO = 0.00863429
eigenvalues EBANDS = 154866.28650411
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 183657.35552116 eV
energy without entropy = 183657.34688687 energy(sigma->0) = 183657.35264306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.1111: real time 1.1109
CMBJ = 1.0000
SETDIJ: cpu time 11.5226: real time 11.5214
TRIAL : cpu time 2774.7300: real time 2774.2768
CORREC: cpu time 0.0227: real time 0.0227
CHARGE: cpu time 707.7953: real time 707.6746
--------------------------------------------
LOOP: cpu time 3495.1819: real time 3494.6074
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4352455E+04 (-0.6083940E+06)
number of electron 1293.9999210 magnetization
augmentation part 20.1103487 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -73968.65696213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13829.75387859
PAW double counting = 514859.27889560 -449598.00986368
entropy T*S EENTRO = -0.00264161
eigenvalues EBANDS = 147974.43674797
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 179304.90048187 eV
energy without entropy = 179304.90312347 energy(sigma->0) = 179304.90136240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 1.0948: real time 1.0946
CMBJ = 1.0000
SETDIJ: cpu time 11.4396: real time 11.4385
TRIAL : cpu time 2774.4198: real time 2773.9402
CORREC: cpu time 0.0213: real time 0.0213
CHARGE: cpu time 751.8557: real time 751.7152
--------------------------------------------
LOOP: cpu time 3538.8315: real time 3538.2101
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5244919E+04 (-0.5761952E+06)
number of electron 1293.9999184 magnetization
augmentation part 22.9020547 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -81758.31999555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14301.92043252
PAW double counting = 530581.87577296 -465151.20872085
entropy T*S EENTRO = -0.00133334
eigenvalues EBANDS = 160367.46543832
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 184549.81943702 eV
energy without entropy = 184549.82077036 energy(sigma->0) = 184549.81988146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 1.0830: real time 1.0828
CMBJ = 1.0000
SETDIJ: cpu time 11.4951: real time 11.4939
TRIAL : cpu time 2775.3074: real time 2774.8340
CORREC: cpu time 0.0222: real time 0.0222
CHARGE: cpu time 788.1590: real time 788.0173
--------------------------------------------
LOOP: cpu time 3576.0669: real time 3575.4504
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9177077E+04 (-0.4719596E+06)
number of electron 1293.9999042 magnetization
augmentation part 27.8773446 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -76297.91481310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14586.77467320
PAW double counting = 555484.48786012 -489899.70779658
entropy T*S EENTRO = -0.00288259
eigenvalues EBANDS = 145291.01496130
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 175372.74270282 eV
energy without entropy = 175372.74558541 energy(sigma->0) = 175372.74366369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 1.0771: real time 1.0770
CMBJ = 1.0000
SETDIJ: cpu time 11.4323: real time 11.4310
TRIAL : cpu time 2774.1465: real time 2773.6610
CORREC: cpu time 0.0225: real time 0.0225
CHARGE: cpu time 751.9448: real time 751.8108
--------------------------------------------
LOOP: cpu time 3538.6234: real time 3538.0025
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1577884E+05 (-0.3480269E+06)
number of electron 1293.9998997 magnetization
augmentation part 32.7457360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -63786.79354120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14786.27041698
PAW double counting = 553150.82496221 -487336.41836138
entropy T*S EENTRO = -0.00265764
eigenvalues EBANDS = 116571.93030392
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 159593.90004917 eV
energy without entropy = 159593.90270681 energy(sigma->0) = 159593.90093505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 1.0668: real time 1.0666
CMBJ = 1.0000
SETDIJ: cpu time 11.4750: real time 11.4738
TRIAL : cpu time 2773.6125: real time 2773.1629
CORREC: cpu time 0.0228: real time 0.0228
CHARGE: cpu time 752.8712: real time 752.7299
--------------------------------------------
LOOP: cpu time 3539.0486: real time 3538.4564
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1297436E+05 (-0.2614956E+06)
number of electron 1293.9998814 magnetization
augmentation part 39.5519401 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -55503.28515115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15203.25505583
PAW double counting = 566193.94537375 -500131.75233247
entropy T*S EENTRO = 0.00860456
eigenvalues EBANDS = 94649.28572772
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 146619.53516728 eV
energy without entropy = 146619.52656272 energy(sigma->0) = 146619.53229909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 1.0590: real time 1.0588
CMBJ = 1.0000
SETDIJ: cpu time 11.4035: real time 11.4023
TRIAL : cpu time 2773.3544: real time 2772.8599
CORREC: cpu time 0.0236: real time 0.0236
CHARGE: cpu time 751.0451: real time 750.9063
--------------------------------------------
LOOP: cpu time 3536.8858: real time 3536.2511
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1524356E+05 (-0.1622402E+06)
number of electron 1293.9998754 magnetization
augmentation part 47.2373261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -45573.34684205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15861.52837264
PAW double counting = 572990.83035611 -506587.05989855
entropy T*S EENTRO = 0.00375431
eigenvalues EBANDS = 68475.92797341
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 131375.97771734 eV
energy without entropy = 131375.97396303 energy(sigma->0) = 131375.97646590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.0480: real time 1.0479
CMBJ = 1.0000
SETDIJ: cpu time 11.3818: real time 11.3805
TRIAL : cpu time 2776.7639: real time 2776.2561
CORREC: cpu time 0.0226: real time 0.0226
CHARGE: cpu time 709.1069: real time 708.9819
--------------------------------------------
LOOP: cpu time 3498.3235: real time 3497.6893
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1519965E+05 (-0.1000591E+06)
number of electron 1293.9998545 magnetization
augmentation part 56.5212579 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -35975.40272262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16502.62112433
PAW double counting = 563186.25118101 -496411.76777964
entropy T*S EENTRO = -0.00594696
eigenvalues EBANDS = 42666.53465800
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 116176.32936662 eV
energy without entropy = 116176.33531358 energy(sigma->0) = 116176.33134894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.0447: real time 1.0445
CMBJ = 1.0325
SETDIJ: cpu time 11.4375: real time 11.4364
TRIAL : cpu time 2779.4978: real time 2779.0230
CORREC: cpu time 0.0240: real time 0.0240
CHARGE: cpu time 788.7301: real time 788.5807
--------------------------------------------
LOOP: cpu time 3580.7343: real time 3580.1089
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1412102E+05 (-0.5334832E+05)
number of electron 1293.9998435 magnetization
augmentation part 66.2757697 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27169.50912525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17136.35652019
PAW double counting = 543876.14603537 -476705.85349697
entropy T*S EENTRO = -0.02846508
eigenvalues EBANDS = 18710.08928202
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 102055.31241963 eV
energy without entropy = 102055.34088471 energy(sigma->0) = 102055.32190799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.0440: real time 1.0437
CMBJ = 1.0993
SETDIJ: cpu time 11.3668: real time 11.3656
TRIAL : cpu time 2780.3879: real time 2779.8551
CORREC: cpu time 0.0250: real time 0.0249
CHARGE: cpu time 787.4216: real time 787.2718
--------------------------------------------
LOOP: cpu time 3580.2455: real time 3579.5614
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1137294E+05 (-0.1860145E+05)
number of electron 1293.9998224 magnetization
augmentation part 77.0138453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -21049.00467406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17764.32262274
PAW double counting = 504207.70880527 -436697.40448639
entropy T*S EENTRO = 0.03210767
eigenvalues EBANDS = 248.69014073
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 90682.37309443 eV
energy without entropy = 90682.34098676 energy(sigma->0) = 90682.36239187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 1.0567: real time 1.0565
CMBJ = 1.1731
SETDIJ: cpu time 11.2928: real time 11.2916
TRIAL : cpu time 2777.7305: real time 2777.2118
CORREC: cpu time 0.0251: real time 0.0250
CHARGE: cpu time 788.5698: real time 788.4325
--------------------------------------------
LOOP: cpu time 3578.6751: real time 3578.0176
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6193918E+04 (-0.1831379E+04)
number of electron 1293.9998096 magnetization
augmentation part 85.2119542 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -19336.14232492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18517.26890550
PAW double counting = 449016.34385548 -381154.26304493
entropy T*S EENTRO = 0.01925283
eigenvalues EBANDS = -8762.87359010
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 84488.45505993 eV
energy without entropy = 84488.43580709 energy(sigma->0) = 84488.44864232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.0861: real time 1.0859
CMBJ = 1.2516
SETDIJ: cpu time 11.2879: real time 11.2867
TRIAL : cpu time 2778.0272: real time 2777.5490
CORREC: cpu time 0.0250: real time 0.0250
CHARGE: cpu time 787.8048: real time 787.6634
--------------------------------------------
LOOP: cpu time 3578.2313: real time 3577.6103
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9158959E+03 (-0.1533759E+04)
number of electron 1293.9998007 magnetization
augmentation part 91.5743718 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -21526.96226310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19117.21346912
PAW double counting = 390786.11150180 -322692.41729714
entropy T*S EENTRO = 0.04537931
eigenvalues EBANDS = -8319.49464018
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 83572.55917456 eV
energy without entropy = 83572.51379525 energy(sigma->0) = 83572.54404812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.1119: real time 1.1118
CMBJ = 1.3151
SETDIJ: cpu time 11.2547: real time 11.2535
TRIAL : cpu time 2776.7547: real time 2776.2801
CORREC: cpu time 0.0263: real time 0.0263
CHARGE: cpu time 789.6344: real time 789.4848
--------------------------------------------
LOOP: cpu time 3578.7822: real time 3578.1567
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4956261E+03 (-0.7550643E+03)
number of electron 1293.9997950 magnetization
augmentation part 95.6356854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -23423.38895852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19668.03299507
PAW double counting = 338135.34123328 -269861.83855355
entropy T*S EENTRO = 0.00762076
eigenvalues EBANDS = -7649.34813325
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 83076.93311356 eV
energy without entropy = 83076.92549280 energy(sigma->0) = 83076.93057331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.1351: real time 1.1350
CMBJ = 1.3697
SETDIJ: cpu time 11.2747: real time 11.2735
TRIAL : cpu time 2777.3922: real time 2776.9033
CORREC: cpu time 0.0264: real time 0.0264
CHARGE: cpu time 788.6175: real time 788.4799
--------------------------------------------
LOOP: cpu time 3578.4463: real time 3577.8183
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2027421E+03 (-0.5187549E+03)
number of electron 1293.9997922 magnetization
augmentation part 97.9499563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -24955.38890818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20118.86011432
PAW double counting = 293889.89358197 -225506.37855958
entropy T*S EENTRO = 0.02026640
eigenvalues EBANDS = -6880.89197701
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82874.19102351 eV
energy without entropy = 82874.17075712 energy(sigma->0) = 82874.18426805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.1486: real time 1.1484
CMBJ = 1.4097
SETDIJ: cpu time 11.2697: real time 11.2685
TRIAL : cpu time 2777.7495: real time 2777.2673
CORREC: cpu time 0.0265: real time 0.0265
CHARGE: cpu time 788.5666: real time 788.4159
--------------------------------------------
LOOP: cpu time 3578.7612: real time 3578.1270
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1132974E+03 (-0.3484852E+03)
number of electron 1293.9997906 magnetization
augmentation part 98.9943159 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -26055.93679119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20498.16122968
PAW double counting = 257249.83090099 -188802.44359407
entropy T*S EENTRO = 0.01587230
eigenvalues EBANDS = -6336.82755428
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82760.89360875 eV
energy without entropy = 82760.87773646 energy(sigma->0) = 82760.88831799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.1559: real time 1.1557
CMBJ = 1.4374
SETDIJ: cpu time 11.2397: real time 11.2385
TRIAL : cpu time 2770.4670: real time 2769.9275
CORREC: cpu time 0.0258: real time 0.0258
CHARGE: cpu time 789.7804: real time 789.6330
--------------------------------------------
LOOP: cpu time 3572.6690: real time 3571.9807
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5308834E+02 (-0.2435619E+03)
number of electron 1293.9997903 magnetization
augmentation part 99.0744060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -26866.73369586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20804.84137935
PAW double counting = 227699.19955123 -159214.91689164
entropy T*S EENTRO = 0.03880666
eigenvalues EBANDS = -5922.69010060
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82707.80526600 eV
energy without entropy = 82707.76645934 energy(sigma->0) = 82707.79233045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.1616: real time 1.1614
CMBJ = 1.4534
SETDIJ: cpu time 11.2625: real time 11.2612
TRIAL : cpu time 2771.3078: real time 2770.7944
CORREC: cpu time 0.0271: real time 0.0271
CHARGE: cpu time 788.7507: real time 788.6079
--------------------------------------------
LOOP: cpu time 3572.5098: real time 3571.8522
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3095704E+02 (-0.1621491E+03)
number of electron 1293.9997914 magnetization
augmentation part 98.5538061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27402.99772744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21045.66581054
PAW double counting = 204323.65874051 -135822.61904364
entropy T*S EENTRO = 0.01640974
eigenvalues EBANDS = -5674.98751543
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82676.84822243 eV
energy without entropy = 82676.83181268 energy(sigma->0) = 82676.84275251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 1.1624: real time 1.1622
CMBJ = 1.4608
SETDIJ: cpu time 11.2601: real time 11.2589
TRIAL : cpu time 2775.5020: real time 2775.0221
CORREC: cpu time 0.0264: real time 0.0264
CHARGE: cpu time 789.2394: real time 789.0928
--------------------------------------------
LOOP: cpu time 3577.1906: real time 3576.5626
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2560700E+02 (-0.1046195E+03)
number of electron 1293.9997921 magnetization
augmentation part 97.7216092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27722.67449305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21225.86191228
PAW double counting = 186156.25116531 -117651.14768356
entropy T*S EENTRO = 0.02409701
eigenvalues EBANDS = -5565.15523999
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82651.24122196 eV
energy without entropy = 82651.21712496 energy(sigma->0) = 82651.23318963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 1.1638: real time 1.1635
CMBJ = 1.4627
SETDIJ: cpu time 11.2634: real time 11.2623
TRIAL : cpu time 2773.8353: real time 2773.3389
CORREC: cpu time 0.0265: real time 0.0265
CHARGE: cpu time 788.5170: real time 788.3731
--------------------------------------------
LOOP: cpu time 3574.8063: real time 3574.1646
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2321913E+02 (-0.6521559E+02)
number of electron 1293.9997939 magnetization
augmentation part 96.7893003 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27902.21312658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21354.94767889
PAW double counting = 172234.99771046 -103732.70618549
entropy T*S EENTRO = 0.04050483
eigenvalues EBANDS = -5535.11722932
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82628.02209620 eV
energy without entropy = 82627.98159137 energy(sigma->0) = 82628.00859459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 1.1623: real time 1.1621
CMBJ = 1.4612
SETDIJ: cpu time 11.2576: real time 11.2564
TRIAL : cpu time 2773.1454: real time 2772.6416
CORREC: cpu time 0.0271: real time 0.0271
CHARGE: cpu time 788.8163: real time 788.6685
--------------------------------------------
LOOP: cpu time 3574.4090: real time 3573.7560
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2007508E+02 (-0.4474113E+02)
number of electron 1293.9997945 magnetization
augmentation part 95.8867174 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27983.29054792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21444.01291426
PAW double counting = 161696.17796825 -93199.52441655
entropy T*S EENTRO = 0.01564645
eigenvalues EBANDS = -5557.55855938
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82607.94701473 eV
energy without entropy = 82607.93136828 energy(sigma->0) = 82607.94179924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 1.1600: real time 1.1597
CMBJ = 1.4584
SETDIJ: cpu time 11.2473: real time 11.2461
TRIAL : cpu time 2770.6634: real time 2770.1643
CORREC: cpu time 0.0268: real time 0.0268
CHARGE: cpu time 788.7592: real time 788.6098
--------------------------------------------
LOOP: cpu time 3571.8569: real time 3571.2069
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1957828E+02 (-0.1753962E+02)
number of electron 1293.9997962 magnetization
augmentation part 95.1136598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -28006.85720325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21502.15231903
PAW double counting = 153821.72606293 -85332.10696544
entropy T*S EENTRO = 0.01272761
eigenvalues EBANDS = -5604.65027613
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82588.36873480 eV
energy without entropy = 82588.35600719 energy(sigma->0) = 82588.36449226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 1.1606: real time 1.1604
CMBJ = 1.4550
SETDIJ: cpu time 11.2706: real time 11.2694
TRIAL : cpu time 2769.3785: real time 2768.8393
CORREC: cpu time 0.0268: real time 0.0268
CHARGE: cpu time 789.0361: real time 788.8874
--------------------------------------------
LOOP: cpu time 3570.8727: real time 3570.1836
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1616294E+02 (-0.1462467E+02)
number of electron 1293.9997964 magnetization
augmentation part 94.5164814 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27996.42283245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21538.86280860
PAW double counting = 148072.67766387 -79588.90700917
entropy T*S EENTRO = 0.01278903
eigenvalues EBANDS = -5662.10671345
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82572.20579626 eV
energy without entropy = 82572.19300723 energy(sigma->0) = 82572.20153325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 1.1590: real time 1.1588
CMBJ = 1.4519
SETDIJ: cpu time 11.2674: real time 11.2663
TRIAL : cpu time 2768.6328: real time 2768.1177
CORREC: cpu time 0.0258: real time 0.0258
CHARGE: cpu time 789.8042: real time 789.6531
--------------------------------------------
LOOP: cpu time 3570.8894: real time 3570.2219
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1349806E+02 (-0.6635268E+01)
number of electron 1293.9997976 magnetization
augmentation part 94.0990345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27978.81575673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21560.79054536
PAW double counting = 144011.01828966 -75531.23601025
entropy T*S EENTRO = 0.01178349
eigenvalues EBANDS = -5711.15127674
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82558.70773157 eV
energy without entropy = 82558.69594807 energy(sigma->0) = 82558.70380373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 1.1588: real time 1.1585
CMBJ = 1.4493
SETDIJ: cpu time 11.2762: real time 11.2750
TRIAL : cpu time 2767.7273: real time 2767.2300
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 788.5754: real time 788.4262
--------------------------------------------
LOOP: cpu time 3568.7655: real time 3568.1177
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9899139E+01 (-0.7225893E+01)
number of electron 1293.9997973 magnetization
augmentation part 93.8357645 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27957.00960066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21573.12586561
PAW double counting = 141279.20911817 -72801.35335621
entropy T*S EENTRO = 0.01175260
eigenvalues EBANDS = -5753.26436864
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82548.80859298 eV
energy without entropy = 82548.79684038 energy(sigma->0) = 82548.80467544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 1.1566: real time 1.1563
CMBJ = 1.4475
SETDIJ: cpu time 11.2724: real time 11.2712
TRIAL : cpu time 2770.2117: real time 2769.7216
CORREC: cpu time 0.0272: real time 0.0272
CHARGE: cpu time 788.5669: real time 788.4194
--------------------------------------------
LOOP: cpu time 3571.2349: real time 3570.5960
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6920713E+01 (-0.5267252E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.6851402 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27943.32384871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.30449893
PAW double counting = 139528.20712270 -71050.76984971
entropy T*S EENTRO = 0.01164377
eigenvalues EBANDS = -5779.63094717
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82541.88787987 eV
energy without entropy = 82541.87623610 energy(sigma->0) = 82541.88399861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 1.1568: real time 1.1567
CMBJ = 1.4462
SETDIJ: cpu time 11.2847: real time 11.2835
TRIAL : cpu time 2771.7116: real time 2771.2051
CORREC: cpu time 0.0257: real time 0.0257
CHARGE: cpu time 789.1538: real time 789.0061
--------------------------------------------
LOOP: cpu time 3573.3328: real time 3572.6772
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4762755E+01 (-0.4862279E+01)
number of electron 1293.9997976 magnetization
augmentation part 93.6094215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27929.72393209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21581.84341168
PAW double counting = 138464.31066607 -69986.39447421
entropy T*S EENTRO = 0.01161535
eigenvalues EBANDS = -5801.01134185
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82537.12512460 eV
energy without entropy = 82537.11350925 energy(sigma->0) = 82537.12125282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 1.1569: real time 1.1567
CMBJ = 1.4454
SETDIJ: cpu time 11.2802: real time 11.2790
TRIAL : cpu time 2771.4755: real time 2770.9977
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 788.9932: real time 788.8419
--------------------------------------------
LOOP: cpu time 3572.9336: real time 3572.3030
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3053918E+01 (-0.4380474E+01)
number of electron 1293.9997982 magnetization
augmentation part 93.5772969 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27924.25675489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21582.45283855
PAW double counting = 137838.27543085 -69359.44733643
entropy T*S EENTRO = 0.01161014
eigenvalues EBANDS = -5811.05373811
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82534.07120656 eV
energy without entropy = 82534.05959641 energy(sigma->0) = 82534.06733651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 1.1563: real time 1.1562
CMBJ = 1.4449
SETDIJ: cpu time 11.2854: real time 11.2842
TRIAL : cpu time 2770.2223: real time 2769.7270
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 790.5119: real time 790.3610
--------------------------------------------
LOOP: cpu time 3573.2039: real time 3572.5565
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1874046E+01 (-0.4159172E+01)
number of electron 1293.9997976 magnetization
augmentation part 93.5685319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27917.52069029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21582.22110127
PAW double counting = 137481.74795733 -69001.89317710
entropy T*S EENTRO = 0.01160179
eigenvalues EBANDS = -5820.45879203
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82532.19716055 eV
energy without entropy = 82532.18555876 energy(sigma->0) = 82532.19329329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1537
CMBJ = 1.4446
SETDIJ: cpu time 11.1853: real time 11.1841
TRIAL : cpu time 2764.4648: real time 2763.9664
CORREC: cpu time 0.0274: real time 0.0274
CHARGE: cpu time 788.9098: real time 788.8111
--------------------------------------------
LOOP: cpu time 3565.7416: real time 3565.1430
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1149491E+01 (-0.3973328E+01)
number of electron 1293.9997982 magnetization
augmentation part 93.5704183 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.90404683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21581.68894274
PAW double counting = 137276.45909168 -68795.64296877
entropy T*S EENTRO = 0.01160128
eigenvalues EBANDS = -5822.65410209
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82531.04766975 eV
energy without entropy = 82531.03606847 energy(sigma->0) = 82531.04380266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 1.1552: real time 1.1551
CMBJ = 1.4444
SETDIJ: cpu time 11.2623: real time 11.2618
TRIAL : cpu time 2769.6454: real time 2769.3504
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 788.9945: real time 788.9131
--------------------------------------------
LOOP: cpu time 3571.0851: real time 3570.7082
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6122607E+00 (-0.3881988E+01)
number of electron 1293.9997975 magnetization
augmentation part 93.5764355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.38903644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21581.15165810
PAW double counting = 137158.08339191 -68676.43370576
entropy T*S EENTRO = 0.01159936
eigenvalues EBANDS = -5827.07765129
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43540903 eV
energy without entropy = 82530.42380967 energy(sigma->0) = 82530.43154258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 1.1560: real time 1.1560
CMBJ = 1.4442
SETDIJ: cpu time 11.2851: real time 11.2846
TRIAL : cpu time 2770.0336: real time 2769.7549
CORREC: cpu time 0.0266: real time 0.0265
CHARGE: cpu time 788.8584: real time 788.7641
--------------------------------------------
LOOP: cpu time 3571.3599: real time 3570.9863
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3733312E+00 (-0.3784148E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.5829116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.75528970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21580.67973493
PAW double counting = 137083.69752704 -68601.36418697
entropy T*S EENTRO = 0.01159866
eigenvalues EBANDS = -5826.29645808
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.06207781 eV
energy without entropy = 82530.05047915 energy(sigma->0) = 82530.05821159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 1.1560: real time 1.1560
CMBJ = 1.4441
SETDIJ: cpu time 11.2893: real time 11.2889
TRIAL : cpu time 2771.9484: real time 2771.5856
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 788.6235: real time 788.4763
--------------------------------------------
LOOP: cpu time 3573.0449: real time 3572.5346
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1702285E+00 (-0.3735823E+01)
number of electron 1293.9997975 magnetization
augmentation part 93.5888839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.34525548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21580.31942027
PAW double counting = 137035.21678593 -68552.33716541
entropy T*S EENTRO = 0.01159852
eigenvalues EBANDS = -5829.06268585
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.89184935 eV
energy without entropy = 82529.88025083 energy(sigma->0) = 82529.88798318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 1.1560: real time 1.1558
CMBJ = 1.4441
SETDIJ: cpu time 11.2832: real time 11.2820
TRIAL : cpu time 2769.8935: real time 2769.3698
CORREC: cpu time 0.0269: real time 0.0268
CHARGE: cpu time 790.2186: real time 790.0805
--------------------------------------------
LOOP: cpu time 3572.5783: real time 3571.9151
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1048046E+00 (-0.3674754E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.5934913 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.35733000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21580.04623951
PAW double counting = 136999.16815466 -68515.85178723
entropy T*S EENTRO = 0.01159776
eigenvalues EBANDS = -5827.31898191
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.78704478 eV
energy without entropy = 82529.77544702 energy(sigma->0) = 82529.78317886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 1.1567: real time 1.1566
CMBJ = 1.4440
SETDIJ: cpu time 11.2855: real time 11.2844
TRIAL : cpu time 2770.9636: real time 2770.4756
CORREC: cpu time 0.0273: real time 0.0272
CHARGE: cpu time 788.8007: real time 788.6507
--------------------------------------------
LOOP: cpu time 3572.2340: real time 3571.5947
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2647222E-01 (-0.3643508E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.5973340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.27287336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.85842063
PAW double counting = 136972.41961014 -68488.76406451
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -5829.58126934
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.76057255 eV
energy without entropy = 82529.74897446 energy(sigma->0) = 82529.75670652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 1.1560: real time 1.1558
CMBJ = 1.4440
SETDIJ: cpu time 11.2848: real time 11.2836
TRIAL : cpu time 2771.5418: real time 2771.1245
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 788.9239: real time 788.8505
--------------------------------------------
LOOP: cpu time 3572.9344: real time 3572.4424
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1636634E-01 (-0.3599949E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.6000550 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.47606697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72198781
PAW double counting = 136950.49416896 -68466.56221166
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5827.53442124
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.74420621 eV
energy without entropy = 82529.73260884 energy(sigma->0) = 82529.74034042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 1.1562: real time 1.1560
CMBJ = 1.4440
SETDIJ: cpu time 11.2878: real time 11.2874
TRIAL : cpu time 2771.4567: real time 2771.2059
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 788.6306: real time 788.5450
--------------------------------------------
LOOP: cpu time 3572.5596: real time 3572.2227
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2196874E-01 (-0.3580572E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6024544 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.47641211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63471016
PAW double counting = 136933.54612224 -68449.40104601
entropy T*S EENTRO = 0.01159782
eigenvalues EBANDS = -5829.63794793
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.76617495 eV
energy without entropy = 82529.75457713 energy(sigma->0) = 82529.76230901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 1.1579: real time 1.1578
CMBJ = 1.4440
SETDIJ: cpu time 11.2774: real time 11.2770
TRIAL : cpu time 2769.9825: real time 2769.7052
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 789.8920: real time 789.7511
--------------------------------------------
LOOP: cpu time 3572.3383: real time 3571.9195
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1572866E-01 (-0.3550168E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.6040543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.73319628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.56902171
PAW double counting = 136919.32890227 -68435.00161357
entropy T*S EENTRO = 0.01159717
eigenvalues EBANDS = -5827.48195957
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.78190362 eV
energy without entropy = 82529.77030645 energy(sigma->0) = 82529.77803789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 1.1566: real time 1.1564
CMBJ = 1.4440
SETDIJ: cpu time 11.2871: real time 11.2859
TRIAL : cpu time 2757.9464: real time 2757.4732
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 788.8818: real time 788.7430
--------------------------------------------
LOOP: cpu time 3559.3002: real time 3558.6868
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4012562E-01 (-0.3544194E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6056151 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.74610823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.53119846
PAW double counting = 136908.18740652 -68423.72078190
entropy T*S EENTRO = 0.01159765
eigenvalues EBANDS = -5829.53043402
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.82202923 eV
energy without entropy = 82529.81043158 energy(sigma->0) = 82529.81816335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 1.1558: real time 1.1559
CMBJ = 1.4440
SETDIJ: cpu time 11.2718: real time 11.2706
TRIAL : cpu time 2768.7536: real time 2768.2603
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 792.7243: real time 792.6043
--------------------------------------------
LOOP: cpu time 3573.9334: real time 3573.3190
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3098510E-01 (-0.3525620E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.6065037 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.01544407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.49955020
PAW double counting = 136898.52437351 -68413.93082373
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -5827.32539045
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.85301433 eV
energy without entropy = 82529.84141727 energy(sigma->0) = 82529.84914865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 1.1553: real time 1.1551
CMBJ = 1.4440
SETDIJ: cpu time 11.2649: real time 11.2645
TRIAL : cpu time 2768.2142: real time 2767.8188
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 791.9445: real time 791.8044
--------------------------------------------
LOOP: cpu time 3572.6069: real time 3572.0708
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4111068E-01 (-0.3523308E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6075019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.00625043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.48454060
PAW double counting = 136890.54503835 -68405.85876204
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5829.37118976
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.89412501 eV
energy without entropy = 82529.88252750 energy(sigma->0) = 82529.89025918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4440
SETDIJ: cpu time 11.2683: real time 11.2672
TRIAL : cpu time 2770.2593: real time 2769.7963
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 792.7206: real time 792.6519
--------------------------------------------
LOOP: cpu time 3575.4318: real time 3574.8988
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2738186E-01 (-0.3508576E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6079380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.25395568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.46749978
PAW double counting = 136883.37879997 -68398.60162943
entropy T*S EENTRO = 0.01159698
eigenvalues EBANDS = -5827.16995651
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.92150688 eV
energy without entropy = 82529.90990989 energy(sigma->0) = 82529.91764121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 1.1566: real time 1.1565
CMBJ = 1.4439
SETDIJ: cpu time 11.2870: real time 11.2868
TRIAL : cpu time 2769.7076: real time 2769.5026
CORREC: cpu time 0.0279: real time 0.0279
CHARGE: cpu time 791.7398: real time 791.6752
--------------------------------------------
LOOP: cpu time 3573.9191: real time 3573.6493
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3607904E-01 (-0.3508877E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086069 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.21297541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.46336456
PAW double counting = 136877.21501790 -68392.37499916
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5829.23357018
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.95758591 eV
energy without entropy = 82529.94598849 energy(sigma->0) = 82529.95372010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 1.1526: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2502: real time 11.2497
TRIAL : cpu time 2768.8874: real time 2768.5798
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 789.1000: real time 789.0076
--------------------------------------------
LOOP: cpu time 3570.4180: real time 3570.0174
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2224425E-01 (-0.3496457E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.44158415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.45484432
PAW double counting = 136871.59281578 -68386.68407110
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5827.04292334
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.97983016 eV
energy without entropy = 82529.96823324 energy(sigma->0) = 82529.97596452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 1.1584: real time 1.1583
CMBJ = 1.4439
SETDIJ: cpu time 11.2870: real time 11.2864
TRIAL : cpu time 2769.8038: real time 2769.5339
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 792.3671: real time 792.2862
--------------------------------------------
LOOP: cpu time 3574.6444: real time 3574.2929
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3207680E-01 (-0.3501797E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093078 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.37650717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.45727157
PAW double counting = 136866.60452432 -68381.65196833
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5829.12216157
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.01190696 eV
energy without entropy = 82530.00030958 energy(sigma->0) = 82530.00804117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 1.1568: real time 1.1568
CMBJ = 1.4439
SETDIJ: cpu time 11.2851: real time 11.2846
TRIAL : cpu time 2769.8499: real time 2769.5315
CORREC: cpu time 0.0279: real time 0.0279
CHARGE: cpu time 792.5350: real time 792.4202
--------------------------------------------
LOOP: cpu time 3574.8549: real time 3574.4212
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2427356E-01 (-0.3494445E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093762 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.60332919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.45548966
PAW double counting = 136862.05900781 -68377.05005725
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.92567912
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.03618052 eV
energy without entropy = 82530.02458362 energy(sigma->0) = 82530.03231489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 1.1557: real time 1.1557
CMBJ = 1.4439
SETDIJ: cpu time 11.2758: real time 11.2754
TRIAL : cpu time 2764.2012: real time 2763.9269
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 792.1715: real time 792.0936
--------------------------------------------
LOOP: cpu time 3568.8320: real time 3568.4795
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3211896E-01 (-0.3501389E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.52900666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.46285822
PAW double counting = 136857.92669985 -68372.88499299
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5829.00800706
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.06829948 eV
energy without entropy = 82530.05670211 energy(sigma->0) = 82530.06443369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
POTLOK: cpu time 1.1573: real time 1.1571
CMBJ = 1.4439
SETDIJ: cpu time 11.2873: real time 11.2868
TRIAL : cpu time 2768.8083: real time 2768.5549
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 792.9826: real time 792.8915
--------------------------------------------
LOOP: cpu time 3574.2631: real time 3573.9179
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2318832E-01 (-0.3495035E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098170 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.75330077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.46494139
PAW double counting = 136854.19854995 -68369.10876966
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -5826.81068171
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.09148780 eV
energy without entropy = 82530.07989091 energy(sigma->0) = 82530.08762217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
POTLOK: cpu time 1.1572: real time 1.1570
CMBJ = 1.4439
SETDIJ: cpu time 11.2902: real time 11.2898
TRIAL : cpu time 2770.5619: real time 2770.2600
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 788.7312: real time 788.6423
--------------------------------------------
LOOP: cpu time 3571.7688: real time 3571.3773
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2985386E-01 (-0.3503540E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6102079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.66689374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.47418225
PAW double counting = 136850.72450045 -68365.61045192
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5828.90074350
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.12134166 eV
energy without entropy = 82530.10974427 energy(sigma->0) = 82530.11747586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
POTLOK: cpu time 1.1605: real time 1.1605
CMBJ = 1.4439
SETDIJ: cpu time 11.2912: real time 11.2908
TRIAL : cpu time 2768.5572: real time 2768.2500
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 793.0670: real time 792.9730
--------------------------------------------
LOOP: cpu time 3574.1042: real time 3573.7025
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2059374E-01 (-0.3497273E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6101113 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.88504937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.47777355
PAW double counting = 136847.65133293 -68362.49577182
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -5826.70709851
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.14193540 eV
energy without entropy = 82530.13033852 energy(sigma->0) = 82530.13806977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
POTLOK: cpu time 1.1553: real time 1.1553
CMBJ = 1.4439
SETDIJ: cpu time 11.2822: real time 11.2816
TRIAL : cpu time 2768.7954: real time 2768.5277
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 792.3016: real time 792.2077
--------------------------------------------
LOOP: cpu time 3573.5623: real time 3573.2001
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2501476E-01 (-0.3506798E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6104530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.78244839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.48727741
PAW double counting = 136844.69882688 -68359.52620019
entropy T*S EENTRO = 0.01159742
eigenvalues EBANDS = -5828.81125366
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.16695016 eV
energy without entropy = 82530.15535274 energy(sigma->0) = 82530.16308435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
POTLOK: cpu time 1.1567: real time 1.1566
CMBJ = 1.4439
SETDIJ: cpu time 11.2827: real time 11.2823
TRIAL : cpu time 2767.2164: real time 2766.9128
CORREC: cpu time 0.0277: real time 0.0277
CHARGE: cpu time 792.7076: real time 792.6168
--------------------------------------------
LOOP: cpu time 3572.3914: real time 3571.9964
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1916872E-01 (-0.3501046E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6102993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.99582791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.49208588
PAW double counting = 136842.14029729 -68356.93124542
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -5826.61993961
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.18611888 eV
energy without entropy = 82530.17452201 energy(sigma->0) = 82530.18225326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
POTLOK: cpu time 1.1558: real time 1.1556
CMBJ = 1.4439
SETDIJ: cpu time 11.2836: real time 11.2832
TRIAL : cpu time 2767.9081: real time 2767.5880
CORREC: cpu time 0.0268: real time 0.0268
CHARGE: cpu time 792.3197: real time 792.2259
--------------------------------------------
LOOP: cpu time 3572.6943: real time 3572.2797
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2065627E-01 (-0.3510527E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6106050 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.87976881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.50175939
PAW double counting = 136839.60215375 -68354.38164344
entropy T*S EENTRO = 0.01159744
eigenvalues EBANDS = -5828.73647384
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.20677515 eV
energy without entropy = 82530.19517771 energy(sigma->0) = 82530.20290934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
POTLOK: cpu time 1.1558: real time 1.1558
CMBJ = 1.4439
SETDIJ: cpu time 11.2890: real time 11.2885
TRIAL : cpu time 2768.8581: real time 2768.5543
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 789.0430: real time 788.9407
--------------------------------------------
LOOP: cpu time 3570.3735: real time 3569.9668
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1774118E-01 (-0.3505379E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6104047 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.08867378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.50743300
PAW double counting = 136837.44980496 -68352.19704418
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -5826.54775233
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.22451633 eV
energy without entropy = 82530.21291947 energy(sigma->0) = 82530.22065071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
POTLOK: cpu time 1.1571: real time 1.1569
CMBJ = 1.4439
SETDIJ: cpu time 11.2877: real time 11.2865
TRIAL : cpu time 2770.1450: real time 2769.7877
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 792.3446: real time 792.2139
--------------------------------------------
LOOP: cpu time 3574.9630: real time 3574.4737
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1709277E-01 (-0.3514758E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6106747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.96140729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.51707156
PAW double counting = 136835.24355321 -68349.98383526
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5828.67452121
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.24160910 eV
energy without entropy = 82530.23001165 energy(sigma->0) = 82530.23774329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
POTLOK: cpu time 1.1569: real time 1.1569
CMBJ = 1.4439
SETDIJ: cpu time 11.2924: real time 11.2918
TRIAL : cpu time 2765.1634: real time 2764.8503
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 790.7509: real time 790.6717
--------------------------------------------
LOOP: cpu time 3568.3920: real time 3567.9990
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1559864E-01 (-0.3509973E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6104345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.16474084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.52302639
PAW double counting = 136833.41209035 -68348.12384414
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -5826.49007270
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.25720775 eV
energy without entropy = 82530.24561089 energy(sigma->0) = 82530.25334213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
POTLOK: cpu time 1.1512: real time 1.1512
CMBJ = 1.4439
SETDIJ: cpu time 11.1193: real time 11.1188
TRIAL : cpu time 2762.8982: real time 2762.5306
CORREC: cpu time 0.0274: real time 0.0274
CHARGE: cpu time 789.4811: real time 789.3492
--------------------------------------------
LOOP: cpu time 3564.6774: real time 3564.1774
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1385429E-01 (-0.3519303E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6106769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.02739764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.53238333
PAW double counting = 136831.47633259 -68346.18484363
entropy T*S EENTRO = 0.01159746
eigenvalues EBANDS = -5828.62616070
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.27106204 eV
energy without entropy = 82530.25946458 energy(sigma->0) = 82530.26719622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1537
CMBJ = 1.4439
SETDIJ: cpu time 11.1296: real time 11.1285
TRIAL : cpu time 2768.0856: real time 2767.5988
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 793.3329: real time 793.2063
--------------------------------------------
LOOP: cpu time 3573.7303: real time 3573.1159
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1376007E-01 (-0.3514658E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6104062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.22599488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.53856883
PAW double counting = 136829.90360494 -68344.58665597
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -5826.44544950
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.28482211 eV
energy without entropy = 82530.27322525 energy(sigma->0) = 82530.28095649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
POTLOK: cpu time 1.1564: real time 1.1563
CMBJ = 1.4439
SETDIJ: cpu time 11.2757: real time 11.2753
TRIAL : cpu time 2763.9883: real time 2763.6562
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 787.5310: real time 787.4305
--------------------------------------------
LOOP: cpu time 3563.9801: real time 3563.5469
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1108700E-01 (-0.3523936E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6106298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.08029750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.54754645
PAW double counting = 136828.18300858 -68342.86585865
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5828.58923787
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.29590911 eV
energy without entropy = 82530.28431164 energy(sigma->0) = 82530.29204329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2675: real time 11.2671
TRIAL : cpu time 2766.4934: real time 2766.1147
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 793.4549: real time 793.3058
--------------------------------------------
LOOP: cpu time 3572.3988: real time 3571.8704
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1250048E-01 (-0.3519417E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6103360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.27559283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.55397371
PAW double counting = 136826.82023774 -68341.48006713
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -5826.41089060
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.30840959 eV
energy without entropy = 82530.29681272 energy(sigma->0) = 82530.30454397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
POTLOK: cpu time 1.1565: real time 1.1564
CMBJ = 1.4439
SETDIJ: cpu time 11.2859: real time 11.2847
TRIAL : cpu time 2768.9181: real time 2768.5999
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 792.4325: real time 792.3439
--------------------------------------------
LOOP: cpu time 3573.8218: real time 3573.4135
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8523413E-02 (-0.3528413E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6105467 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.12276422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.56240572
PAW double counting = 136825.27646577 -68339.93858617
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5828.56133620
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.31693300 eV
energy without entropy = 82530.30533553 energy(sigma->0) = 82530.31306718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
POTLOK: cpu time 1.1561: real time 1.1561
CMBJ = 1.4439
SETDIJ: cpu time 11.2868: real time 11.2863
TRIAL : cpu time 2767.8863: real time 2767.5658
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 793.3449: real time 793.2520
--------------------------------------------
LOOP: cpu time 3573.7030: real time 3573.2890
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1158942E-01 (-0.3523890E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6102386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.31579702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.56906198
PAW double counting = 136824.09053911 -68338.73154695
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -5826.38448340
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.32852242 eV
energy without entropy = 82530.31692556 energy(sigma->0) = 82530.32465680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.2801: real time 11.2797
TRIAL : cpu time 2767.8413: real time 2767.4703
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 792.6690: real time 792.5286
--------------------------------------------
LOOP: cpu time 3572.9749: real time 3572.4629
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6496295E-02 (-0.3532663E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6104398 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.15724695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.57694979
PAW double counting = 136822.70160750 -68337.34693977
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5828.54009995
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.33501871 eV
energy without entropy = 82530.32342123 energy(sigma->0) = 82530.33115289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
POTLOK: cpu time 1.1555: real time 1.1553
CMBJ = 1.4439
SETDIJ: cpu time 11.2824: real time 11.2812
TRIAL : cpu time 2768.2007: real time 2767.7102
CORREC: cpu time 0.0277: real time 0.0277
CHARGE: cpu time 745.1653: real time 745.0336
--------------------------------------------
LOOP: cpu time 3525.8320: real time 3525.2084
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1074366E-01 (-0.3528177E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6101223 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.34834357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.58364473
PAW double counting = 136821.66009535 -68336.28590329
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -5826.36447955
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.34576238 eV
energy without entropy = 82530.33416551 energy(sigma->0) = 82530.34189675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
POTLOK: cpu time 1.1566: real time 1.1564
CMBJ = 1.4439
SETDIJ: cpu time 11.2805: real time 11.2793
TRIAL : cpu time 2766.1022: real time 2765.6072
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 792.6937: real time 792.5504
--------------------------------------------
LOOP: cpu time 3571.2613: real time 3570.6216
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4860764E-02 (-0.3536792E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6103138 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.18514586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.59096978
PAW double counting = 136820.40965145 -68335.04140529
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5828.52419503
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.35062314 eV
energy without entropy = 82530.33902565 energy(sigma->0) = 82530.34675731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1555
CMBJ = 1.4439
SETDIJ: cpu time 11.2792: real time 11.2780
TRIAL : cpu time 2767.6667: real time 2767.2058
CORREC: cpu time 0.0287: real time 0.0286
CHARGE: cpu time 793.3947: real time 793.2577
--------------------------------------------
LOOP: cpu time 3573.5252: real time 3572.9258
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9647429E-02 (-0.3532120E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.37389552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.59743578
PAW double counting = 136819.49266585 -68334.10632647
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -5826.35035780
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.36027057 eV
energy without entropy = 82530.34867370 energy(sigma->0) = 82530.35640495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
POTLOK: cpu time 1.1559: real time 1.1557
CMBJ = 1.4439
SETDIJ: cpu time 11.2830: real time 11.2818
TRIAL : cpu time 2768.3642: real time 2767.8718
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 792.7636: real time 792.6162
--------------------------------------------
LOOP: cpu time 3573.5951: real time 3572.9540
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3635348E-02 (-0.3540721E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.20714700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.60432880
PAW double counting = 136818.36582213 -68332.98665844
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5828.51318767
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.36390592 eV
energy without entropy = 82530.35230841 energy(sigma->0) = 82530.36004008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
POTLOK: cpu time 1.1573: real time 1.1572
CMBJ = 1.4439
SETDIJ: cpu time 11.2871: real time 11.2862
TRIAL : cpu time 2771.0175: real time 2770.5828
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 793.3781: real time 793.2451
--------------------------------------------
LOOP: cpu time 3576.8690: real time 3576.3002
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9262965E-02 (-0.3536259E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.39512215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.61076479
PAW double counting = 136817.55071008 -68332.15452255
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -5826.33941002
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.37316888 eV
energy without entropy = 82530.36157201 energy(sigma->0) = 82530.36930326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
POTLOK: cpu time 1.1567: real time 1.1565
CMBJ = 1.4439
SETDIJ: cpu time 11.2828: real time 11.2817
TRIAL : cpu time 2769.2015: real time 2768.7317
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 788.4678: real time 788.3198
--------------------------------------------
LOOP: cpu time 3570.1374: real time 3569.5182
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2743342E-02 (-0.3544877E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6100438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.22575077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.61716686
PAW double counting = 136816.52666465 -68331.13866709
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5828.50424952
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.37591222 eV
energy without entropy = 82530.36431471 energy(sigma->0) = 82530.37204639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
POTLOK: cpu time 1.1562: real time 1.1560
CMBJ = 1.4439
SETDIJ: cpu time 11.2670: real time 11.2659
TRIAL : cpu time 2763.9899: real time 2763.5983
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 793.2464: real time 793.1663
--------------------------------------------
LOOP: cpu time 3569.6879: real time 3569.2149
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8348138E-02 (-0.3540227E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6097199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.41215446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.62327714
PAW double counting = 136815.80207965 -68330.39800597
entropy T*S EENTRO = 0.01159688
eigenvalues EBANDS = -5826.33168475
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.38426036 eV
energy without entropy = 82530.37266349 energy(sigma->0) = 82530.38039474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1531
CMBJ = 1.4439
SETDIJ: cpu time 11.2540: real time 11.2536
TRIAL : cpu time 2768.1222: real time 2767.7742
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 792.6403: real time 792.4907
--------------------------------------------
LOOP: cpu time 3573.1983: real time 3572.7001
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1621291E-02 (-0.3548730E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6099060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.23968438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.62904150
PAW double counting = 136814.87346082 -68329.47849735
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -5828.49918704
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.38588165 eV
energy without entropy = 82530.37428413 energy(sigma->0) = 82530.38201581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
POTLOK: cpu time 1.1564: real time 1.1562
CMBJ = 1.4439
SETDIJ: cpu time 11.2775: real time 11.2763
TRIAL : cpu time 2769.3886: real time 2768.9113
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 793.2789: real time 793.1309
--------------------------------------------
LOOP: cpu time 3575.1301: real time 3574.5034
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8049784E-02 (-0.3544080E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6095816 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.42592319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63516984
PAW double counting = 136814.22877436 -68328.81836985
entropy T*S EENTRO = 0.01159688
eigenvalues EBANDS = -5826.32646848
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.39393144 eV
energy without entropy = 82530.38233456 energy(sigma->0) = 82530.39006581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
POTLOK: cpu time 1.1565: real time 1.1563
CMBJ = 1.4439
SETDIJ: cpu time 11.2846: real time 11.2833
TRIAL : cpu time 2768.5633: real time 2768.1097
CORREC: cpu time 0.0272: real time 0.0272
CHARGE: cpu time 792.7061: real time 792.6161
--------------------------------------------
LOOP: cpu time 3573.7379: real time 3573.1929
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1006203E-02 (-0.3552657E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6097700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.25150380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64034968
PAW double counting = 136813.37871251 -68327.97814523
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -5828.49522362
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.39493764 eV
energy without entropy = 82530.38334010 energy(sigma->0) = 82530.39107179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
POTLOK: cpu time 1.1565: real time 1.1563
CMBJ = 1.4439
SETDIJ: cpu time 11.2815: real time 11.2811
TRIAL : cpu time 2769.2124: real time 2768.7140
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 756.0462: real time 755.9140
--------------------------------------------
LOOP: cpu time 3537.7252: real time 3537.0941
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7705341E-02 (-0.3547948E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6094442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.43766092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64643592
PAW double counting = 136812.80321073 -68327.38770726
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -5826.32238426
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.40264298 eV
energy without entropy = 82530.39104610 energy(sigma->0) = 82530.39877735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1542
CMBJ = 1.4439
SETDIJ: cpu time 11.2391: real time 11.2379
TRIAL : cpu time 2767.0441: real time 2766.6893
CORREC: cpu time 0.0282: real time 0.0281
CHARGE: cpu time 792.4106: real time 792.2991
--------------------------------------------
LOOP: cpu time 3571.8766: real time 3571.4089
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1989909E-03 (-0.3556597E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6096349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.26097439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65084778
PAW double counting = 136812.02511374 -68326.62011399
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -5828.49277928
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.40284197 eV
energy without entropy = 82530.39124442 energy(sigma->0) = 82530.39897612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2619: real time 11.2611
TRIAL : cpu time 2755.6823: real time 2755.3326
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 793.4163: real time 793.2658
--------------------------------------------
LOOP: cpu time 3561.5422: real time 3561.0410
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7480326E-02 (-0.3551720E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093110 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.44715329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65699010
PAW double counting = 136811.50998595 -68326.09047145
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -5826.31977779
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41032230 eV
energy without entropy = 82530.39872540 energy(sigma->0) = 82530.40645667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
POTLOK: cpu time 1.1570: real time 1.1568
CMBJ = 1.4439
SETDIJ: cpu time 11.2531: real time 11.2521
TRIAL : cpu time 2764.3396: real time 2763.8516
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 792.3479: real time 792.1977
--------------------------------------------
LOOP: cpu time 3569.1263: real time 3568.4869
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3046495E-03 (-0.3560465E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6095057 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.26893496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66080995
PAW double counting = 136810.79302485 -68325.38451543
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -5828.49111488
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41001765 eV
energy without entropy = 82530.39842008 energy(sigma->0) = 82530.40615179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
POTLOK: cpu time 1.1554: real time 1.1551
CMBJ = 1.4439
SETDIJ: cpu time 11.2683: real time 11.2670
TRIAL : cpu time 2760.8440: real time 2760.3177
CORREC: cpu time 0.0286: real time 0.0285
CHARGE: cpu time 792.9437: real time 792.7938
--------------------------------------------
LOOP: cpu time 3566.2401: real time 3565.5625
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7552037E-02 (-0.3555807E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.45571339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66703652
PAW double counting = 136810.32709617 -68324.90439939
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.31719903
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41756969 eV
energy without entropy = 82530.40597279 energy(sigma->0) = 82530.41370405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1535
CMBJ = 1.4439
SETDIJ: cpu time 11.2768: real time 11.2755
TRIAL : cpu time 2766.8596: real time 2766.3657
CORREC: cpu time 0.0277: real time 0.0277
CHARGE: cpu time 789.9547: real time 789.8068
--------------------------------------------
LOOP: cpu time 3569.2727: real time 3568.6294
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8623790E-03 (-0.3564440E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.27619954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67019616
PAW double counting = 136809.66209384 -68324.25079815
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -5828.48933314
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41670731 eV
energy without entropy = 82530.40510973 energy(sigma->0) = 82530.41284145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
POTLOK: cpu time 1.1532: real time 1.1530
CMBJ = 1.4439
SETDIJ: cpu time 11.1592: real time 11.1583
TRIAL : cpu time 2762.1214: real time 2761.6213
CORREC: cpu time 0.0285: real time 0.0284
CHARGE: cpu time 792.0326: real time 791.8834
--------------------------------------------
LOOP: cpu time 3566.4951: real time 3565.8447
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6989154E-02 (-0.3559525E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6090639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.46241271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67615983
PAW double counting = 136809.24835582 -68323.82319818
entropy T*S EENTRO = 0.01159691
eigenvalues EBANDS = -5826.31595710
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42369646 eV
energy without entropy = 82530.41209955 energy(sigma->0) = 82530.41983082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
POTLOK: cpu time 1.1520: real time 1.1518
CMBJ = 1.4439
SETDIJ: cpu time 11.1578: real time 11.1567
TRIAL : cpu time 2763.4831: real time 2762.9729
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 792.2778: real time 792.1322
--------------------------------------------
LOOP: cpu time 3568.0992: real time 3567.4422
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1085239E-02 (-0.3568311E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092577 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28196706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67870593
PAW double counting = 136808.63636991 -68323.22280015
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -5828.48844555
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42261122 eV
energy without entropy = 82530.41101363 energy(sigma->0) = 82530.41874536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
POTLOK: cpu time 1.1558: real time 1.1557
CMBJ = 1.4439
SETDIJ: cpu time 11.2753: real time 11.2741
TRIAL : cpu time 2751.8559: real time 2751.3684
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 793.3608: real time 793.2137
--------------------------------------------
LOOP: cpu time 3557.6763: real time 3557.0404
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6413448E-02 (-0.3563074E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6089438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.46747845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68449938
PAW double counting = 136808.26159426 -68322.83461640
entropy T*S EENTRO = 0.01159692
eigenvalues EBANDS = -5826.31572295
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42902467 eV
energy without entropy = 82530.41742775 energy(sigma->0) = 82530.42515903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
POTLOK: cpu time 1.1524: real time 1.1522
CMBJ = 1.4439
SETDIJ: cpu time 11.2598: real time 11.2586
TRIAL : cpu time 2754.1070: real time 2753.6301
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 792.2093: real time 792.0616
--------------------------------------------
LOOP: cpu time 3558.7569: real time 3558.1310
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1856163E-02 (-0.3571628E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6091424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28537346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68643038
PAW double counting = 136807.69990427 -68322.28482221
entropy T*S EENTRO = 0.01159762
eigenvalues EBANDS = -5828.48971861
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42716851 eV
energy without entropy = 82530.41557089 energy(sigma->0) = 82530.42330264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1543
CMBJ = 1.4439
SETDIJ: cpu time 11.2620: real time 11.2609
TRIAL : cpu time 2753.9620: real time 2753.4642
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 789.1872: real time 789.0512
--------------------------------------------
LOOP: cpu time 3555.5941: real time 3554.9591
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6185917E-02 (-0.3566424E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47061604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69213749
PAW double counting = 136807.36305274 -68321.93477220
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5826.31719642
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43335443 eV
energy without entropy = 82530.42175750 energy(sigma->0) = 82530.42948878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2570: real time 11.2559
TRIAL : cpu time 2754.8093: real time 2754.3404
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 790.9712: real time 790.8256
--------------------------------------------
LOOP: cpu time 3558.2208: real time 3557.6049
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2053317E-02 (-0.3575174E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6090338 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28773590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69339855
PAW double counting = 136806.84836306 -68321.43214272
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -5828.49133004
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43130111 eV
energy without entropy = 82530.41970347 energy(sigma->0) = 82530.42743523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
POTLOK: cpu time 1.1503: real time 1.1502
CMBJ = 1.4439
SETDIJ: cpu time 11.1279: real time 11.1269
TRIAL : cpu time 2753.7609: real time 2753.2631
CORREC: cpu time 0.0258: real time 0.0258
CHARGE: cpu time 791.4224: real time 791.2729
--------------------------------------------
LOOP: cpu time 3557.4875: real time 3556.8390
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6025161E-02 (-0.3569845E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087232 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47328015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69926276
PAW double counting = 136806.54135268 -68321.11213752
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5826.31862038
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43732627 eV
energy without entropy = 82530.42572934 energy(sigma->0) = 82530.43346063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
POTLOK: cpu time 1.1504: real time 1.1501
CMBJ = 1.4439
SETDIJ: cpu time 11.1233: real time 11.1221
TRIAL : cpu time 2753.0315: real time 2752.5398
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 792.5725: real time 792.4314
--------------------------------------------
LOOP: cpu time 3557.9063: real time 3557.2721
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2553884E-02 (-0.3578622E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28927503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69985907
PAW double counting = 136806.06320378 -68320.64631886
entropy T*S EENTRO = 0.01159767
eigenvalues EBANDS = -5828.49344474
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43477239 eV
energy without entropy = 82530.42317472 energy(sigma->0) = 82530.43090650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
POTLOK: cpu time 1.1419: real time 1.1418
CMBJ = 1.4439
SETDIJ: cpu time 11.1261: real time 11.1249
TRIAL : cpu time 2753.6929: real time 2753.2362
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 792.6245: real time 792.4835
--------------------------------------------
LOOP: cpu time 3558.6141: real time 3558.0150
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5821791E-02 (-0.3573209E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6086273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47479216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70570892
PAW double counting = 136805.79028736 -68320.36049871
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5826.32086013
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44059418 eV
energy without entropy = 82530.42899724 energy(sigma->0) = 82530.43672853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
POTLOK: cpu time 1.1421: real time 1.1419
CMBJ = 1.4439
SETDIJ: cpu time 11.1597: real time 11.1585
TRIAL : cpu time 2753.5536: real time 2753.0564
CORREC: cpu time 0.0277: real time 0.0277
CHARGE: cpu time 789.3387: real time 789.1934
--------------------------------------------
LOOP: cpu time 3555.2221: real time 3554.5783
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2412961E-02 (-0.3582403E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088369 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29062273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70574003
PAW double counting = 136805.34734002 -68319.92988137
entropy T*S EENTRO = 0.01159770
eigenvalues EBANDS = -5828.49514290
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43818121 eV
energy without entropy = 82530.42658352 energy(sigma->0) = 82530.43431532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
POTLOK: cpu time 1.1421: real time 1.1419
CMBJ = 1.4439
SETDIJ: cpu time 11.1568: real time 11.1557
TRIAL : cpu time 2759.2249: real time 2758.7485
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 793.3846: real time 793.2397
--------------------------------------------
LOOP: cpu time 3564.9371: real time 3564.3145
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5778321E-02 (-0.3576827E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47674700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71172288
PAW double counting = 136805.09147322 -68319.66122082
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5826.32201767
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44395954 eV
energy without entropy = 82530.43236260 energy(sigma->0) = 82530.44009389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2765: real time 11.2754
TRIAL : cpu time 2754.0823: real time 2753.5966
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 792.2774: real time 792.1341
--------------------------------------------
LOOP: cpu time 3558.8196: real time 3558.1892
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2944351E-02 (-0.3585918E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087471 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29142823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71106208
PAW double counting = 136804.68831539 -68319.27057881
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -5828.49710341
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44101518 eV
energy without entropy = 82530.42941745 energy(sigma->0) = 82530.43714927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
POTLOK: cpu time 1.1403: real time 1.1401
CMBJ = 1.4439
SETDIJ: cpu time 11.1238: real time 11.1227
TRIAL : cpu time 2754.8164: real time 2754.3234
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 793.1729: real time 793.0270
--------------------------------------------
LOOP: cpu time 3560.2810: real time 3559.6407
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5630457E-02 (-0.3580351E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084479 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47744207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71711205
PAW double counting = 136804.46012379 -68319.02965735
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -5826.32423974
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44664564 eV
energy without entropy = 82530.43504870 energy(sigma->0) = 82530.44278000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1543
CMBJ = 1.4439
SETDIJ: cpu time 11.2824: real time 11.2812
TRIAL : cpu time 2759.8235: real time 2759.3127
CORREC: cpu time 0.0279: real time 0.0279
CHARGE: cpu time 793.2787: real time 793.1407
--------------------------------------------
LOOP: cpu time 3565.5671: real time 3564.9169
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2837442E-02 (-0.3589673E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086614 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29188075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71590404
PAW double counting = 136804.08771198 -68318.66979983
entropy T*S EENTRO = 0.01159777
eigenvalues EBANDS = -5828.49887541
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44380820 eV
energy without entropy = 82530.43221043 energy(sigma->0) = 82530.43994228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2579: real time 11.2568
TRIAL : cpu time 2755.1408: real time 2754.6557
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 789.5137: real time 789.3703
--------------------------------------------
LOOP: cpu time 3557.0931: real time 3556.4633
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5348707E-02 (-0.3583750E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47819532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72209980
PAW double counting = 136803.87465099 -68318.44411707
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -5826.32603049
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44915691 eV
energy without entropy = 82530.43755997 energy(sigma->0) = 82530.44529126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
POTLOK: cpu time 1.1517: real time 1.1516
CMBJ = 1.4439
SETDIJ: cpu time 11.1231: real time 11.1219
TRIAL : cpu time 2753.2309: real time 2752.7445
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 793.4738: real time 793.3273
--------------------------------------------
LOOP: cpu time 3559.0082: real time 3558.3739
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2748006E-02 (-0.3593279E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085878 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29261163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72045160
PAW double counting = 136803.53241262 -68318.11442065
entropy T*S EENTRO = 0.01159781
eigenvalues EBANDS = -5828.50017121
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44640890 eV
energy without entropy = 82530.43481109 energy(sigma->0) = 82530.44254296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
POTLOK: cpu time 1.1391: real time 1.1389
CMBJ = 1.4439
SETDIJ: cpu time 11.1630: real time 11.1617
TRIAL : cpu time 2754.2448: real time 2753.7499
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 793.6826: real time 793.5369
--------------------------------------------
LOOP: cpu time 3560.2575: real time 3559.6155
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5413197E-02 (-0.3587327E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082992 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47961447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72669013
PAW double counting = 136803.33881157 -68317.90809974
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -5826.32671442
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45182210 eV
energy without entropy = 82530.44022514 energy(sigma->0) = 82530.44795645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
POTLOK: cpu time 1.1425: real time 1.1424
CMBJ = 1.4439
SETDIJ: cpu time 11.1586: real time 11.1577
TRIAL : cpu time 2759.0040: real time 2758.5330
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 793.2743: real time 793.1262
--------------------------------------------
LOOP: cpu time 3564.6082: real time 3563.9880
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2806297E-02 (-0.3596995E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085224 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29363552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72444934
PAW double counting = 136803.02117941 -68317.60301585
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -5828.50070976
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44901580 eV
energy without entropy = 82530.43741795 energy(sigma->0) = 82530.44514985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2769: real time 11.2757
TRIAL : cpu time 2754.0292: real time 2753.5494
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 793.7856: real time 793.6514
--------------------------------------------
LOOP: cpu time 3560.2743: real time 3559.6589
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5402799E-02 (-0.3590727E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48150031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73091284
PAW double counting = 136802.83876937 -68317.40776233
entropy T*S EENTRO = 0.01159697
eigenvalues EBANDS = -5826.32675005
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45441860 eV
energy without entropy = 82530.44282163 energy(sigma->0) = 82530.45055294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2794: real time 11.2783
TRIAL : cpu time 2754.1138: real time 2753.6551
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 789.3030: real time 789.1562
--------------------------------------------
LOOP: cpu time 3555.8781: real time 3555.2712
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3299861E-02 (-0.3600214E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29434521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72797001
PAW double counting = 136802.54497406 -68317.12668826
entropy T*S EENTRO = 0.01159788
eigenvalues EBANDS = -5828.50154006
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45111874 eV
energy without entropy = 82530.43952086 energy(sigma->0) = 82530.44725278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.2630: real time 11.2618
TRIAL : cpu time 2754.8706: real time 2754.3836
CORREC: cpu time 0.0270: real time 0.0270
CHARGE: cpu time 793.6644: real time 793.5152
--------------------------------------------
LOOP: cpu time 3560.9809: real time 3560.3433
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5485101E-02 (-0.3593753E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48294968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73459052
PAW double counting = 136802.38705917 -68316.95568652
entropy T*S EENTRO = 0.01159698
eigenvalues EBANDS = -5826.32715875
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45660384 eV
energy without entropy = 82530.44500686 energy(sigma->0) = 82530.45273818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
POTLOK: cpu time 1.1496: real time 1.1494
CMBJ = 1.4439
SETDIJ: cpu time 11.2328: real time 11.2315