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 2021.10.27 03:46:12
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 (VASP-1)
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 (VASP-1
POSCAR = Si81N2O160 Meta-GGA MBJLDA GPU (VASP-1)
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 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 53
(NGX =144 NGY =144 NGZ =160)
gives a total of 117077 points
initial charge density was supplied:
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 0.0662: real time 0.0662
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.3030: real time 1.3028
CMBJ = 1.0000
SETDIJ: cpu time 11.3973: real time 11.3962
TRIAL : cpu time 671.0487: real time 671.4688
CORREC: cpu time 0.0271: real time 0.0271
--------------------------------------------
LOOP: cpu time 686.3639: real time 686.7818
eigenvalue-minimisations :102076
total energy-change (2. order) : 0.9367915E+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 = -27914.58722395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.55812180 -67583.33647433
entropy T*S EENTRO = 0.01165799
eigenvalues EBANDS = 26145.41281881
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 93679.14805156 eV
energy without entropy = 93679.13639356 energy(sigma->0) = 93679.14416556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 1069.8949: real time 1070.3167
CORREC: cpu time 0.0288: real time 0.0287
--------------------------------------------
LOOP: cpu time 1069.9239: real time 1070.3456
eigenvalue-minimisations :195464
total energy-change (2. order) :-0.7526571E+04 (-0.6851021E+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 = -27914.58722395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.55812180 -67583.33647433
entropy T*S EENTRO = -0.02583206
eigenvalues EBANDS = 18618.87941532
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 86152.57715802 eV
energy without entropy = 86152.60299008 energy(sigma->0) = 86152.58576871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 1037.9681: real time 1038.4140
CORREC: cpu time 0.0295: real time 0.0295
--------------------------------------------
LOOP: cpu time 1037.9977: real time 1038.4437
eigenvalue-minimisations :188264
total energy-change (2. order) :-0.1012168E+04 (-0.9037789E+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 = -27914.58722395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.55812180 -67583.33647433
entropy T*S EENTRO = 0.01422072
eigenvalues EBANDS = 17606.67136964
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 85140.40916513 eV
energy without entropy = 85140.39494440 energy(sigma->0) = 85140.40442488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 1068.5424: real time 1068.8940
CORREC: cpu time 0.0301: real time 0.0301
--------------------------------------------
LOOP: cpu time 1068.5727: real time 1068.9243
eigenvalue-minimisations :195184
total energy-change (2. order) :-0.1585532E+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 = -27914.58722395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.55812180 -67583.33647433
entropy T*S EENTRO = -0.00255571
eigenvalues EBANDS = 17448.13491529
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 84981.85593435 eV
energy without entropy = 84981.85849005 energy(sigma->0) = 84981.85678625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 1036.3929: real time 1036.8824
CORREC: cpu time 0.0307: real time 0.0307
CHARGE: cpu time 731.7453: real time 731.6529
--------------------------------------------
LOOP: cpu time 1768.1692: real time 1768.5663
eigenvalue-minimisations :187936
total energy-change (2. order) :-0.2820927E+02 (-0.2675331E+02)
number of electron 1293.9999491 magnetization
augmentation part -3.4892364 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58722395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 136823.55812180 -67583.33647433
entropy T*S EENTRO = 0.00120447
eigenvalues EBANDS = 17419.92188048
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 84953.64665972 eV
energy without entropy = 84953.64545524 energy(sigma->0) = 84953.64625822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.0596: real time 1.0594
CMBJ = 2.0000
SETDIJ: cpu time 11.7387: real time 11.7379
TRIAL : cpu time 2787.2122: real time 2786.7763
CORREC: cpu time 0.0264: real time 0.0264
CHARGE: cpu time 749.0424: real time 748.8874
--------------------------------------------
LOOP: cpu time 3549.0796: real time 3548.4878
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1844173E+05 (-0.6274044E+05)
number of electron 1293.9998899 magnetization
augmentation part 37.6024867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -7505.32819658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14708.50781289
PAW double counting = 68529.15889450 -3660.65065054
entropy T*S EENTRO = -0.02209292
eigenvalues EBANDS = 5115.59715391
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 103395.37536989 eV
energy without entropy = 103395.39746281 energy(sigma->0) = 103395.38273420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.0397: real time 1.0395
CMBJ = 1.0000
SETDIJ: cpu time 11.3293: real time 11.3280
TRIAL : cpu time 2778.6748: real time 2778.1367
CORREC: cpu time 0.0238: real time 0.0238
CHARGE: cpu time 746.5455: real time 746.4381
--------------------------------------------
LOOP: cpu time 3537.6134: real time 3536.9664
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2906002E+05 (-0.4332206E+06)
number of electron 1293.9998691 magnetization
augmentation part 67.4220894 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -50992.08353632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17718.54758421
PAW double counting = 112938.55463928 -46437.62648744
entropy T*S EENTRO = -0.00274040
eigenvalues EBANDS = 73019.93491382
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 132455.39417186 eV
energy without entropy = 132455.39691226 energy(sigma->0) = 132455.39508533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.0590: real time 1.0589
CMBJ = 1.0479
SETDIJ: cpu time 11.4927: real time 11.4917
TRIAL : cpu time 2781.4326: real time 2780.9756
CORREC: cpu time 0.0226: real time 0.0226
CHARGE: cpu time 736.5090: real time 736.3923
--------------------------------------------
LOOP: cpu time 3530.5163: real time 3529.9414
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1042922E+06 (-0.1327565E+07)
number of electron 1293.9998940 magnetization
augmentation part 45.5029032 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -153029.23141889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17478.35103932
PAW double counting = 196646.34575699 -129194.41903805
entropy T*S EENTRO = 0.00823014
eigenvalues EBANDS = 278638.47254500
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 236747.60529519 eV
energy without entropy = 236747.59706505 energy(sigma->0) = 236747.60255181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.1305: real time 1.1303
CMBJ = 1.0366
SETDIJ: cpu time 11.4144: real time 11.4134
TRIAL : cpu time 2779.2967: real time 2778.7837
CORREC: cpu time 0.0205: real time 0.0205
CHARGE: cpu time 773.1613: real time 773.0012
--------------------------------------------
LOOP: cpu time 3565.0236: real time 3564.3493
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6690959E+05 (-0.1230191E+07)
number of electron 1293.9999292 magnetization
augmentation part 28.8926925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -65288.31638543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12915.64870312
PAW double counting = 217480.70621682 -151167.10501480
entropy T*S EENTRO = 0.01951875
eigenvalues EBANDS = 129688.98701160
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 169838.01791268 eV
energy without entropy = 169837.99839393 energy(sigma->0) = 169838.01140643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.0000
SETDIJ: cpu time 11.4583: real time 11.4570
TRIAL : cpu time 2781.3043: real time 2780.8379
CORREC: cpu time 0.0217: real time 0.0217
CHARGE: cpu time 756.8133: real time 756.7100
--------------------------------------------
LOOP: cpu time 3550.7514: real time 3550.1801
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4183575E+05 (-0.1965391E+07)
number of electron 1293.9999308 magnetization
augmentation part 19.9498683 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -98851.79646934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12751.10242265
PAW double counting = 318087.87607982 -252412.98891007
entropy T*S EENTRO = -0.02182382
eigenvalues EBANDS = 205891.46450290
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 211673.76629595 eV
energy without entropy = 211673.78811977 energy(sigma->0) = 211673.77357055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1213: real time 1.1211
CMBJ = 1.0000
SETDIJ: cpu time 11.5336: real time 11.5327
TRIAL : cpu time 2774.8387: real time 2774.4350
CORREC: cpu time 0.0218: real time 0.0218
CHARGE: cpu time 789.5833: real time 789.4580
--------------------------------------------
LOOP: cpu time 3577.0990: real time 3576.5688
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8068064E+04 (-0.1717847E+07)
number of electron 1293.9999417 magnetization
augmentation part 13.9400545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -106491.19903601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13431.86576609
PAW double counting = 421484.89157714 -356237.01595399
entropy T*S EENTRO = -0.00567292
eigenvalues EBANDS = 221345.22024634
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 219741.82992696 eV
energy without entropy = 219741.83559988 energy(sigma->0) = 219741.83181794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.1383: real time 1.1381
CMBJ = 1.0000
SETDIJ: cpu time 11.5391: real time 11.5381
TRIAL : cpu time 2783.2395: real time 2782.7992
CORREC: cpu time 0.0221: real time 0.0221
CHARGE: cpu time 789.7148: real time 789.5878
--------------------------------------------
LOOP: cpu time 3585.6542: real time 3585.0856
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6558882E+04 (-0.1158366E+07)
number of electron 1293.9999381 magnetization
augmentation part 12.5527196 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -100126.01191359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13461.58374760
PAW double counting = 494210.47491857 -429150.32130773
entropy T*S EENTRO = -0.00860541
eigenvalues EBANDS = 208579.13924077
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 213182.94816393 eV
energy without entropy = 213182.95676935 energy(sigma->0) = 213182.95103240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.1235: real time 1.1237
CMBJ = 1.0000
SETDIJ: cpu time 11.5874: real time 11.5864
TRIAL : cpu time 2773.5784: real time 2773.0889
CORREC: cpu time 0.0218: real time 0.0218
CHARGE: cpu time 787.0299: real time 786.9065
--------------------------------------------
LOOP: cpu time 3573.3412: real time 3572.7274
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2838896E+05 (-0.7401114E+06)
number of electron 1293.9999398 magnetization
augmentation part 13.3590323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -73477.83842508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13334.48331689
PAW double counting = 460940.99085675 -395900.31555723
entropy T*S EENTRO = -0.02849943
eigenvalues EBANDS = 153688.59017726
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 184793.99091441 eV
energy without entropy = 184794.01941384 energy(sigma->0) = 184794.00041422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.1277: real time 1.1276
CMBJ = 1.0000
SETDIJ: cpu time 11.5891: real time 11.5880
TRIAL : cpu time 2775.0631: real time 2774.5661
CORREC: cpu time 0.0211: real time 0.0211
CHARGE: cpu time 788.8610: real time 788.7002
--------------------------------------------
LOOP: cpu time 3576.6624: real time 3576.0033
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7149602E+04 (-0.7854981E+06)
number of electron 1293.9999330 magnetization
augmentation part 14.0993403 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -81837.99062241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13428.66276267
PAW double counting = 491083.62842694 -425995.69903001
entropy T*S EENTRO = -0.00561194
eigenvalues EBANDS = 169056.93077622
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 191943.59296521 eV
energy without entropy = 191943.59857715 energy(sigma->0) = 191943.59483585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1031: real time 1.1028
CMBJ = 1.0000
SETDIJ: cpu time 11.5720: real time 11.5707
TRIAL : cpu time 2771.7840: real time 2771.2746
CORREC: cpu time 0.0224: real time 0.0223
CHARGE: cpu time 789.5455: real time 789.4427
--------------------------------------------
LOOP: cpu time 3574.0273: real time 3573.4134
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8282558E+04 (-0.6483293E+06)
number of electron 1293.9999328 magnetization
augmentation part 16.0886326 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -76403.30990253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13824.20882470
PAW double counting = 501777.72168884 -436619.33879797
entropy T*S EENTRO = 0.00736325
eigenvalues EBANDS = 154873.66923816
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 183661.03459049 eV
energy without entropy = 183661.02722724 energy(sigma->0) = 183661.03213608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.1177: real time 1.1175
CMBJ = 1.0000
SETDIJ: cpu time 11.6205: real time 11.6195
TRIAL : cpu time 2780.5062: real time 2780.1212
CORREC: cpu time 0.0222: real time 0.0222
CHARGE: cpu time 792.4306: real time 792.2910
--------------------------------------------
LOOP: cpu time 3585.6974: real time 3585.1717
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4347936E+04 (-0.6084130E+06)
number of electron 1293.9999210 magnetization
augmentation part 20.1102870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -73977.01226746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13829.90711763
PAW double counting = 514864.17055925 -449602.90611509
entropy T*S EENTRO = 0.00205014
eigenvalues EBANDS = 147990.84246132
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 179313.09827014 eV
energy without entropy = 179313.09622000 energy(sigma->0) = 179313.09758676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 1.0977: real time 1.0976
CMBJ = 1.0000
SETDIJ: cpu time 11.5518: real time 11.5510
TRIAL : cpu time 2785.6965: real time 2785.3149
CORREC: cpu time 0.0228: real time 0.0227
CHARGE: cpu time 786.1114: real time 785.9843
--------------------------------------------
LOOP: cpu time 3584.4811: real time 3583.9715
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5240584E+04 (-0.5762828E+06)
number of electron 1293.9999184 magnetization
augmentation part 22.9027205 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -81762.27266946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14301.90522683
PAW double counting = 530624.44374386 -465193.77807962
entropy T*S EENTRO = 0.00504196
eigenvalues EBANDS = 160375.29235854
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 184553.68178153 eV
energy without entropy = 184553.67673956 energy(sigma->0) = 184553.68010087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 1.0866: real time 1.0864
CMBJ = 1.0000
SETDIJ: cpu time 11.5977: real time 11.5968
TRIAL : cpu time 2781.3157: real time 2780.8901
CORREC: cpu time 0.0223: real time 0.0223
CHARGE: cpu time 792.1694: real time 792.0174
--------------------------------------------
LOOP: cpu time 3586.1927: real time 3585.6139
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9183055E+04 (-0.4719183E+06)
number of electron 1293.9999042 magnetization
augmentation part 27.8753251 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -76296.29314781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14586.78049614
PAW double counting = 555463.49853185 -489878.69869058
entropy T*S EENTRO = -0.00056579
eigenvalues EBANDS = 145287.24555479
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 175370.62693758 eV
energy without entropy = 175370.62750337 energy(sigma->0) = 175370.62712617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 1.0753: real time 1.0750
CMBJ = 1.0000
SETDIJ: cpu time 11.4706: real time 11.4693
TRIAL : cpu time 2766.6106: real time 2766.0817
CORREC: cpu time 0.0215: real time 0.0215
CHARGE: cpu time 785.6812: real time 785.5190
--------------------------------------------
LOOP: cpu time 3564.8600: real time 3564.1674
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1578587E+05 (-0.3479431E+06)
number of electron 1293.9998997 magnetization
augmentation part 32.7443610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -63777.53017419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14786.26748417
PAW double counting = 553160.03853723 -487345.69159827
entropy T*S EENTRO = -0.01126841
eigenvalues EBANDS = 116553.58428818
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 159584.75712256 eV
energy without entropy = 159584.76839097 energy(sigma->0) = 159584.76087870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 1.0639: real time 1.0637
CMBJ = 1.0000
SETDIJ: cpu time 11.4867: real time 11.4854
TRIAL : cpu time 2765.3301: real time 2764.8179
CORREC: cpu time 0.0224: real time 0.0224
CHARGE: cpu time 788.9225: real time 788.7736
--------------------------------------------
LOOP: cpu time 3566.8264: real time 3566.1638
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1299073E+05 (-0.2615033E+06)
number of electron 1293.9998814 magnetization
augmentation part 39.5500611 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -55479.63806006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15203.10320016
PAW double counting = 566226.01142411 -500163.75351214
entropy T*S EENTRO = 0.01395061
eigenvalues EBANDS = 94600.22171533
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 146594.02265022 eV
energy without entropy = 146594.00869961 energy(sigma->0) = 146594.01800001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 1.0535: real time 1.0533
CMBJ = 1.0000
SETDIJ: cpu time 11.4872: real time 11.4859
TRIAL : cpu time 2772.5775: real time 2772.0919
CORREC: cpu time 0.0231: real time 0.0231
CHARGE: cpu time 792.0846: real time 791.9660
--------------------------------------------
LOOP: cpu time 3577.2267: real time 3576.6210
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1523223E+05 (-0.1619614E+06)
number of electron 1293.9998754 magnetization
augmentation part 47.2352650 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -45561.49060387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15861.81388587
PAW double counting = 573040.00144965 -506636.22701817
entropy T*S EENTRO = 0.00405445
eigenvalues EBANDS = 68449.59185561
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 131361.79267093 eV
energy without entropy = 131361.78861648 energy(sigma->0) = 131361.79131944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.0526: real time 1.0525
CMBJ = 1.0000
SETDIJ: cpu time 11.4755: real time 11.4745
TRIAL : cpu time 2787.4728: real time 2787.0885
CORREC: cpu time 0.0226: real time 0.0226
CHARGE: cpu time 790.9883: real time 790.8706
--------------------------------------------
LOOP: cpu time 3591.0126: real time 3590.5095
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1519347E+05 (-0.9987452E+05)
number of electron 1293.9998546 magnetization
augmentation part 56.5235531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -35970.32511884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16503.22677891
PAW double counting = 563194.74385651 -496420.23976311
entropy T*S EENTRO = -0.00470237
eigenvalues EBANDS = 42652.82049491
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 116168.31945407 eV
energy without entropy = 116168.32415644 energy(sigma->0) = 116168.32102152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.0464: real time 1.0462
CMBJ = 1.0326
SETDIJ: cpu time 11.4375: real time 11.4366
TRIAL : cpu time 2782.5953: real time 2782.1779
CORREC: cpu time 0.0240: real time 0.0240
CHARGE: cpu time 791.1734: real time 791.0163
--------------------------------------------
LOOP: cpu time 3586.2769: real time 3585.7013
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1411911E+05 (-0.5336627E+05)
number of electron 1293.9998435 magnetization
augmentation part 66.2733276 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27166.18693994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17136.67507889
PAW double counting = 543862.66883654 -476692.24009985
entropy T*S EENTRO = -0.03381294
eigenvalues EBANDS = 18700.20407629
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 102049.20540079 eV
energy without entropy = 102049.23921373 energy(sigma->0) = 102049.21667177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.0373: real time 1.0371
CMBJ = 1.0993
SETDIJ: cpu time 11.2928: real time 11.2915
TRIAL : cpu time 2770.7868: real time 2770.2495
CORREC: cpu time 0.0232: real time 0.0232
CHARGE: cpu time 789.1225: real time 788.9666
--------------------------------------------
LOOP: cpu time 3572.2628: real time 3571.5681
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1136757E+05 (-0.1859544E+05)
number of electron 1293.9998224 magnetization
augmentation part 77.0158070 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -21050.54566278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17764.93615490
PAW double counting = 504158.21009820 -436647.91334739
entropy T*S EENTRO = 0.03328774
eigenvalues EBANDS = 248.89337266
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 90681.63595389 eV
energy without entropy = 90681.60266614 energy(sigma->0) = 90681.62485797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 1.0513: real time 1.0511
CMBJ = 1.1731
SETDIJ: cpu time 11.2433: real time 11.2420
TRIAL : cpu time 2786.0366: real time 2785.6501
CORREC: cpu time 0.0249: real time 0.0249
CHARGE: cpu time 792.4595: real time 792.3366
--------------------------------------------
LOOP: cpu time 3590.8159: real time 3590.3050
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6192532E+04 (-0.1833697E+04)
number of electron 1293.9998096 magnetization
augmentation part 85.2209362 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -19339.43169698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18517.91853129
PAW double counting = 448960.22910589 -381097.98689720
entropy T*S EENTRO = 0.02361380
eigenvalues EBANDS = -8759.74801388
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 84489.10346810 eV
energy without entropy = 84489.07985430 energy(sigma->0) = 84489.09559683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.0821: real time 1.0819
CMBJ = 1.2516
SETDIJ: cpu time 11.2232: real time 11.2218
TRIAL : cpu time 2777.0323: real time 2776.5570
CORREC: cpu time 0.0240: real time 0.0240
CHARGE: cpu time 786.2541: real time 786.0943
--------------------------------------------
LOOP: cpu time 3575.6160: real time 3574.9793
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9182797E+03 (-0.1523429E+04)
number of electron 1293.9998007 magnetization
augmentation part 91.5811503 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -21528.53826396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19118.06497980
PAW double counting = 390698.75362832 -322604.78766517
entropy T*S EENTRO = 0.04560271
eigenvalues EBANDS = -8320.78166012
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 83570.82378389 eV
energy without entropy = 83570.77818119 energy(sigma->0) = 83570.80858299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.1128: real time 1.1125
CMBJ = 1.3152
SETDIJ: cpu time 11.1963: real time 11.1951
TRIAL : cpu time 2784.6996: real time 2784.3031
CORREC: cpu time 0.0259: real time 0.0259
CHARGE: cpu time 792.0875: real time 791.9656
--------------------------------------------
LOOP: cpu time 3589.1223: real time 3588.6024
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4942897E+03 (-0.7547803E+03)
number of electron 1293.9997950 magnetization
augmentation part 95.6393439 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -23425.76500443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19668.66736065
PAW double counting = 338063.72326642 -269790.01045747
entropy T*S EENTRO = 0.00463270
eigenvalues EBANDS = -7648.21580540
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 83076.53411370 eV
energy without entropy = 83076.52948101 energy(sigma->0) = 83076.53256947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.1162: real time 1.1161
CMBJ = 1.3697
SETDIJ: cpu time 11.1709: real time 11.1700
TRIAL : cpu time 2769.5117: real time 2769.0985
CORREC: cpu time 0.0265: real time 0.0265
CHARGE: cpu time 786.8805: real time 786.7307
--------------------------------------------
LOOP: cpu time 3568.7061: real time 3568.1420
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2028715E+03 (-0.5179750E+03)
number of electron 1293.9997922 magnetization
augmentation part 97.9538853 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -24956.40706648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20119.51730940
PAW double counting = 293822.77447721 -225439.17695270
entropy T*S EENTRO = 0.02599034
eigenvalues EBANDS = -6881.13895990
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82873.66259146 eV
energy without entropy = 82873.63660113 energy(sigma->0) = 82873.65392802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.1526: real time 1.1524
CMBJ = 1.4097
SETDIJ: cpu time 11.2564: real time 11.2554
TRIAL : cpu time 2781.2635: real time 2780.8791
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 790.5448: real time 790.4015
--------------------------------------------
LOOP: cpu time 3584.2448: real time 3583.7160
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1127653E+03 (-0.3484001E+03)
number of electron 1293.9997906 magnetization
augmentation part 98.9945572 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -26058.50616155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20498.71270570
PAW double counting = 257189.24700132 -188741.63126312
entropy T*S EENTRO = 0.00735646
eigenvalues EBANDS = -6335.04015391
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82760.89727000 eV
energy without entropy = 82760.88991354 energy(sigma->0) = 82760.89481784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.1524: real time 1.1522
CMBJ = 1.4374
SETDIJ: cpu time 11.1716: real time 11.1703
TRIAL : cpu time 2768.7964: real time 2768.3714
CORREC: cpu time 0.0270: real time 0.0270
CHARGE: cpu time 790.5017: real time 790.3823
--------------------------------------------
LOOP: cpu time 3571.6493: real time 3571.1034
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5331489E+02 (-0.2439068E+03)
number of electron 1293.9997903 magnetization
augmentation part 99.0715478 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -26867.77575631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20805.29597512
PAW double counting = 227644.50720135 -159160.14188154
entropy T*S EENTRO = 0.03607854
eigenvalues EBANDS = -5922.39966748
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82707.58237883 eV
energy without entropy = 82707.54630030 energy(sigma->0) = 82707.57035266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.1650: real time 1.1649
CMBJ = 1.4534
SETDIJ: cpu time 11.2578: real time 11.2568
TRIAL : cpu time 2783.5871: real time 2783.2070
CORREC: cpu time 0.0271: real time 0.0271
CHARGE: cpu time 792.0677: real time 791.9485
--------------------------------------------
LOOP: cpu time 3588.1051: real time 3587.6045
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3140941E+02 (-0.1634338E+03)
number of electron 1293.9997914 magnetization
augmentation part 98.5523840 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27402.22657860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21045.87558196
PAW double counting = 204275.27856888 -135774.33430631
entropy T*S EENTRO = 0.01626349
eigenvalues EBANDS = -5676.54552562
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82676.17297007 eV
energy without entropy = 82676.15670658 energy(sigma->0) = 82676.16754891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 1.1669: real time 1.1667
CMBJ = 1.4608
SETDIJ: cpu time 11.2652: real time 11.2642
TRIAL : cpu time 2781.4955: real time 2781.1448
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 790.8321: real time 790.7258
--------------------------------------------
LOOP: cpu time 3584.7872: real time 3584.3290
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2483070E+02 (-0.1045953E+03)
number of electron 1293.9997921 magnetization
augmentation part 97.7193962 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27723.61917684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21226.23214671
PAW double counting = 186117.01274319 -117611.81427251
entropy T*S EENTRO = 0.02478454
eigenvalues EBANDS = -5564.57458410
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82651.34227117 eV
energy without entropy = 82651.31748663 energy(sigma->0) = 82651.33400966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 1.1700: real time 1.1699
CMBJ = 1.4627
SETDIJ: cpu time 11.2728: real time 11.2721
TRIAL : cpu time 2773.8117: real time 2773.3631
CORREC: cpu time 0.0266: real time 0.0266
CHARGE: cpu time 791.5554: real time 791.4154
--------------------------------------------
LOOP: cpu time 3577.8367: real time 3577.2474
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2328234E+02 (-0.6520572E+02)
number of electron 1293.9997939 magnetization
augmentation part 96.7871329 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27902.63806649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21355.18498162
PAW double counting = 172202.05046058 -103699.72650438
entropy T*S EENTRO = 0.03937359
eigenvalues EBANDS = -5534.92487326
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82628.05993383 eV
energy without entropy = 82628.02056024 energy(sigma->0) = 82628.04680930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 1.1660: real time 1.1658
CMBJ = 1.4612
SETDIJ: cpu time 11.2511: real time 11.2501
TRIAL : cpu time 2776.8227: real time 2776.4797
CORREC: cpu time 0.0274: real time 0.0274
CHARGE: cpu time 787.8457: real time 787.6986
--------------------------------------------
LOOP: cpu time 3577.1130: real time 3576.6219
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2023632E+02 (-0.4331295E+02)
number of electron 1293.9997945 magnetization
augmentation part 95.8838386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27983.57001840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21444.16331189
PAW double counting = 161669.40826832 -93172.71576579
entropy T*S EENTRO = 0.01621198
eigenvalues EBANDS = -5557.59071083
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82607.82361001 eV
energy without entropy = 82607.80739802 energy(sigma->0) = 82607.81820601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 1.1565: real time 1.1564
CMBJ = 1.4584
SETDIJ: cpu time 11.1756: real time 11.1744
TRIAL : cpu time 2767.5284: real time 2767.0390
CORREC: cpu time 0.0272: real time 0.0273
CHARGE: cpu time 792.3748: real time 792.2570
--------------------------------------------
LOOP: cpu time 3572.2628: real time 3571.6542
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1954992E+02 (-0.1632596E+02)
number of electron 1293.9997962 magnetization
augmentation part 95.1109111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -28006.77091194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21502.25085543
PAW double counting = 153798.63152385 -85309.02613899
entropy T*S EENTRO = 0.01285713
eigenvalues EBANDS = -5604.91700195
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82588.27368960 eV
energy without entropy = 82588.26083247 energy(sigma->0) = 82588.26940389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 1.1577: real time 1.1575
CMBJ = 1.4550
SETDIJ: cpu time 11.1771: real time 11.1758
TRIAL : cpu time 2762.3939: real time 2761.8251
CORREC: cpu time 0.0274: real time 0.0274
CHARGE: cpu time 787.4055: real time 787.2436
--------------------------------------------
LOOP: cpu time 3562.1618: real time 3561.4296
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1613897E+02 (-0.1469109E+02)
number of electron 1293.9997964 magnetization
augmentation part 94.5143122 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27996.26282065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21538.93612284
PAW double counting = 148053.09334409 -79569.34670328
entropy T*S EENTRO = 0.01283638
eigenvalues EBANDS = -5662.38723484
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82572.13471653 eV
energy without entropy = 82572.12188015 energy(sigma->0) = 82572.13043774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 1.1583: real time 1.1582
CMBJ = 1.4519
SETDIJ: cpu time 11.1978: real time 11.1965
TRIAL : cpu time 2765.1865: real time 2764.6742
CORREC: cpu time 0.0264: real time 0.0264
CHARGE: cpu time 790.9146: real time 790.7612
--------------------------------------------
LOOP: cpu time 3568.4840: real time 3567.8168
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1348038E+02 (-0.6453066E+01)
number of electron 1293.9997976 magnetization
augmentation part 94.0976157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27978.67113362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21560.84059488
PAW double counting = 143995.66301382 -75515.89995606
entropy T*S EENTRO = 0.01182295
eigenvalues EBANDS = -5711.38017095
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82558.65433568 eV
energy without entropy = 82558.64251273 energy(sigma->0) = 82558.65039469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 1.1558: real time 1.1555
CMBJ = 1.4493
SETDIJ: cpu time 11.1990: real time 11.1977
TRIAL : cpu time 2771.5642: real time 2771.1007
CORREC: cpu time 0.0274: real time 0.0274
CHARGE: cpu time 790.7253: real time 790.6065
--------------------------------------------
LOOP: cpu time 3574.6719: real time 3574.0880
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9872506E+01 (-0.7219228E+01)
number of electron 1293.9997973 magnetization
augmentation part 93.8348995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27956.93894021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21573.16609445
PAW double counting = 141267.83283077 -72789.98217269
entropy T*S EENTRO = 0.01175327
eigenvalues EBANDS = -5753.39695693
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82548.78182957 eV
energy without entropy = 82548.77007630 energy(sigma->0) = 82548.77791182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 1.1630: real time 1.1628
CMBJ = 1.4475
SETDIJ: cpu time 11.2827: real time 11.2817
TRIAL : cpu time 2776.4063: real time 2776.0227
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 790.6389: real time 790.5215
--------------------------------------------
LOOP: cpu time 3579.5189: real time 3579.0168
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6909231E+01 (-0.5259047E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.6846859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27943.28317390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.32702803
PAW double counting = 139520.27001886 -71042.83294541
entropy T*S EENTRO = 0.01165301
eigenvalues EBANDS = -5779.70923354
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82541.87259855 eV
energy without entropy = 82541.86094553 energy(sigma->0) = 82541.86871421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 1.1631: real time 1.1630
CMBJ = 1.4462
SETDIJ: cpu time 11.3005: real time 11.2995
TRIAL : cpu time 2776.5169: real time 2776.1452
CORREC: cpu time 0.0263: real time 0.0263
CHARGE: cpu time 790.6549: real time 790.5343
--------------------------------------------
LOOP: cpu time 3579.6619: real time 3579.1685
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4753172E+01 (-0.4860335E+01)
number of electron 1293.9997976 magnetization
augmentation part 93.6091823 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27929.71355872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21581.85813280
PAW double counting = 138458.84681344 -69980.92517082
entropy T*S EENTRO = 0.01161522
eigenvalues EBANDS = -5801.04759440
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82537.11942654 eV
energy without entropy = 82537.10781132 energy(sigma->0) = 82537.11555480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 1.1635: real time 1.1634
CMBJ = 1.4454
SETDIJ: cpu time 11.2903: real time 11.2893
TRIAL : cpu time 2770.0696: real time 2769.6303
CORREC: cpu time 0.0272: real time 0.0272
CHARGE: cpu time 791.5936: real time 791.4668
--------------------------------------------
LOOP: cpu time 3574.1445: real time 3573.5772
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3052623E+01 (-0.4379751E+01)
number of electron 1293.9997982 magnetization
augmentation part 93.5771838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27924.24711091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21582.45874722
PAW double counting = 137834.51107477 -69355.67822282
entropy T*S EENTRO = 0.01161259
eigenvalues EBANDS = -5811.07845159
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82534.06680311 eV
energy without entropy = 82534.05519053 energy(sigma->0) = 82534.06293225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 1.1624: real time 1.1622
CMBJ = 1.4449
SETDIJ: cpu time 11.2878: real time 11.2870
TRIAL : cpu time 2769.4009: real time 2768.9071
CORREC: cpu time 0.0266: real time 0.0266
CHARGE: cpu time 786.4798: real time 786.3173
--------------------------------------------
LOOP: cpu time 3568.3577: real time 3567.7005
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1871115E+01 (-0.4158465E+01)
number of electron 1293.9997976 magnetization
augmentation part 93.5684665 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27917.51885093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21582.22495183
PAW double counting = 137479.06006931 -68999.19999552
entropy T*S EENTRO = 0.01160176
eigenvalues EBANDS = -5820.47125003
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82532.19568848 eV
energy without entropy = 82532.18408672 energy(sigma->0) = 82532.19182122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 1.1561: real time 1.1559
CMBJ = 1.4446
SETDIJ: cpu time 11.2070: real time 11.2057
TRIAL : cpu time 2771.7377: real time 2771.2871
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 792.0582: real time 791.9320
--------------------------------------------
LOOP: cpu time 3576.1869: real time 3575.6085
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1149389E+01 (-0.3973090E+01)
number of electron 1293.9997982 magnetization
augmentation part 93.5703776 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.89926881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21581.69024348
PAW double counting = 137274.45641599 -68793.63683386
entropy T*S EENTRO = 0.01160215
eigenvalues EBANDS = -5822.66500984
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82531.04629995 eV
energy without entropy = 82531.03469780 energy(sigma->0) = 82531.04243257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 1.1618: real time 1.1617
CMBJ = 1.4444
SETDIJ: cpu time 11.2927: real time 11.2917
TRIAL : cpu time 2776.7123: real time 2776.3437
CORREC: cpu time 0.0270: real time 0.0270
CHARGE: cpu time 787.8116: real time 787.7004
--------------------------------------------
LOOP: cpu time 3577.0056: real time 3576.5247
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6112429E+00 (-0.3881384E+01)
number of electron 1293.9997975 magnetization
augmentation part 93.5764034 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.38758792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21581.15333021
PAW double counting = 137156.52695876 -68674.87415464
entropy T*S EENTRO = 0.01159935
eigenvalues EBANDS = -5827.08424278
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43505700 eV
energy without entropy = 82530.42345766 energy(sigma->0) = 82530.43119056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 1.1620: real time 1.1617
CMBJ = 1.4442
SETDIJ: cpu time 11.2900: real time 11.2892
TRIAL : cpu time 2777.8320: real time 2777.4974
CORREC: cpu time 0.0275: real time 0.0274
CHARGE: cpu time 791.0721: real time 790.9718
--------------------------------------------
LOOP: cpu time 3581.3838: real time 3580.9478
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3730227E+00 (-0.3783926E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.5828800 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.75296328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21580.68086044
PAW double counting = 137082.42342907 -68600.08811639
entropy T*S EENTRO = 0.01159910
eigenvalues EBANDS = -5826.30192610
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.06203430 eV
energy without entropy = 82530.05043521 energy(sigma->0) = 82530.05816794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 1.1609: real time 1.1607
CMBJ = 1.4441
SETDIJ: cpu time 11.2905: real time 11.2898
TRIAL : cpu time 2774.4943: real time 2774.0931
CORREC: cpu time 0.0274: real time 0.0274
CHARGE: cpu time 787.5078: real time 787.3847
--------------------------------------------
LOOP: cpu time 3574.4810: real time 3573.9559
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1698039E+00 (-0.3735315E+01)
number of electron 1293.9997975 magnetization
augmentation part 93.5888537 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.34509533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21580.32104726
PAW double counting = 137034.15862959 -68551.27720804
entropy T*S EENTRO = 0.01159852
eigenvalues EBANDS = -5829.06589339
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.89223042 eV
energy without entropy = 82529.88063190 energy(sigma->0) = 82529.88836425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 1.1560: real time 1.1557
CMBJ = 1.4441
SETDIJ: cpu time 11.2462: real time 11.2449
TRIAL : cpu time 2768.5453: real time 2768.1434
CORREC: cpu time 0.0270: real time 0.0270
CHARGE: cpu time 791.9506: real time 791.8517
--------------------------------------------
LOOP: cpu time 3572.9253: real time 3572.4230
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1047982E+00 (-0.3674461E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.5934568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.35640577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21580.04758563
PAW double counting = 136998.25095935 -68514.93350617
entropy T*S EENTRO = 0.01159805
eigenvalues EBANDS = -5827.32195055
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.78743223 eV
energy without entropy = 82529.77583418 energy(sigma->0) = 82529.78356622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1614
CMBJ = 1.4440
SETDIJ: cpu time 11.2952: real time 11.2945
TRIAL : cpu time 2772.9089: real time 2772.5453
CORREC: cpu time 0.0280: real time 0.0281
CHARGE: cpu time 790.5746: real time 790.4602
--------------------------------------------
LOOP: cpu time 3575.9685: real time 3575.4897
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2631870E-01 (-0.3643059E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.5973002 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.27307590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.86006863
PAW double counting = 136971.63216404 -68487.97558754
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -5829.58320499
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.76111353 eV
energy without entropy = 82529.74951544 energy(sigma->0) = 82529.75724750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 1.1621: real time 1.1620
CMBJ = 1.4440
SETDIJ: cpu time 11.2943: real time 11.2933
TRIAL : cpu time 2774.8669: real time 2774.4822
CORREC: cpu time 0.0272: real time 0.0272
CHARGE: cpu time 790.7860: real time 790.6244
--------------------------------------------
LOOP: cpu time 3578.1367: real time 3577.5892
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1644966E-01 (-0.3599578E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.6000191 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.47554198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72345793
PAW double counting = 136949.78353678 -68465.85104903
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -5827.53648915
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.74466388 eV
energy without entropy = 82529.73306627 energy(sigma->0) = 82529.74079801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 1.1461: real time 1.1458
CMBJ = 1.4440
SETDIJ: cpu time 11.2471: real time 11.2459
TRIAL : cpu time 2772.6913: real time 2772.2631
CORREC: cpu time 0.0279: real time 0.0278
CHARGE: cpu time 793.1320: real time 793.0126
--------------------------------------------
LOOP: cpu time 3578.2446: real time 3577.6955
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2211106E-01 (-0.3580192E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6024209 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.47665568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63635335
PAW double counting = 136932.92438208 -68448.77872367
entropy T*S EENTRO = 0.01159782
eigenvalues EBANDS = -5829.63932997
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.76677494 eV
energy without entropy = 82529.75517711 energy(sigma->0) = 82529.76290900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 1.1616: real time 1.1614
CMBJ = 1.4440
SETDIJ: cpu time 11.2915: real time 11.2907
TRIAL : cpu time 2771.2363: real time 2770.8601
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 788.7504: real time 788.5879
--------------------------------------------
LOOP: cpu time 3572.4675: real time 3571.9279
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1577027E-01 (-0.3549872E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.6040197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.73318564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.57056808
PAW double counting = 136918.74920690 -68434.42165613
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5827.48313706
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.78254520 eV
energy without entropy = 82529.77094784 energy(sigma->0) = 82529.77867941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 1.1557: real time 1.1554
CMBJ = 1.4440
SETDIJ: cpu time 11.2450: real time 11.2437
TRIAL : cpu time 2765.1512: real time 2764.6092
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 791.0064: real time 790.8841
--------------------------------------------
LOOP: cpu time 3568.5860: real time 3567.9202
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4014510E-01 (-0.3543954E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6055843 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.74646095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.53271574
PAW double counting = 136907.67298498 -68423.20602287
entropy T*S EENTRO = 0.01159765
eigenvalues EBANDS = -5829.53127519
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.82269031 eV
energy without entropy = 82529.81109266 energy(sigma->0) = 82529.81882442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 1.1616: real time 1.1615
CMBJ = 1.4440
SETDIJ: cpu time 11.2711: real time 11.2701
TRIAL : cpu time 2770.8012: real time 2770.3731
CORREC: cpu time 0.0279: real time 0.0279
CHARGE: cpu time 703.1596: real time 703.0267
--------------------------------------------
LOOP: cpu time 3486.4217: real time 3485.8595
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3104364E-01 (-0.3525408E+01)
number of electron 1293.9997981 magnetization
augmentation part 93.6064739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.01578704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.50101914
PAW double counting = 136898.03403578 -68413.44032938
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5827.32595343
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.85373395 eV
energy without entropy = 82529.84213672 energy(sigma->0) = 82529.84986821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 1.1647: real time 1.1645
CMBJ = 1.4440
SETDIJ: cpu time 11.2976: real time 11.2963
TRIAL : cpu time 2776.8984: real time 2776.3679
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 793.1591: real time 793.0087
--------------------------------------------
LOOP: cpu time 3582.5474: real time 3581.8650
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4123676E-01 (-0.3523188E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6074740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.00706782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.48596049
PAW double counting = 136890.10683465 -68405.42025756
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5829.37124750
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.89497071 eV
energy without entropy = 82529.88337320 energy(sigma->0) = 82529.89110487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 1.1622: real time 1.1620
CMBJ = 1.4440
SETDIJ: cpu time 11.2963: real time 11.2950
TRIAL : cpu time 2770.7719: real time 2770.2709
CORREC: cpu time 0.0271: real time 0.0271
CHARGE: cpu time 789.9250: real time 789.7664
--------------------------------------------
LOOP: cpu time 3573.1828: real time 3572.5217
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2728156E-01 (-0.3508380E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6079102 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.25462845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.46880375
PAW double counting = 136882.95472631 -68398.17743616
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -5827.16996193
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.92225227 eV
energy without entropy = 82529.91065514 energy(sigma->0) = 82529.91838656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 1.1624: real time 1.1622
CMBJ = 1.4439
SETDIJ: cpu time 11.2854: real time 11.2844
TRIAL : cpu time 2779.1417: real time 2778.5929
CORREC: cpu time 0.0284: real time 0.0283
CHARGE: cpu time 792.9157: real time 792.7599
--------------------------------------------
LOOP: cpu time 3584.5338: real time 3583.8280
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3603051E-01 (-0.3508707E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085812 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.21363514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.46455815
PAW double counting = 136876.83914642 -68391.99889980
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5829.23363522
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.95828278 eV
energy without entropy = 82529.94668535 energy(sigma->0) = 82529.95441697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 1.1621: real time 1.1620
CMBJ = 1.4439
SETDIJ: cpu time 11.2919: real time 11.2909
TRIAL : cpu time 2778.5686: real time 2778.0152
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 789.2421: real time 789.0841
--------------------------------------------
LOOP: cpu time 3580.2927: real time 3579.5801
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2202695E-01 (-0.3496115E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087524 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.44191251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.45591565
PAW double counting = 136871.22560790 -68386.31681493
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -5827.04323505
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.98030972 eV
energy without entropy = 82529.96871267 energy(sigma->0) = 82529.97644404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 1.1632: real time 1.1630
CMBJ = 1.4439
SETDIJ: cpu time 11.2995: real time 11.2983
TRIAL : cpu time 2777.4586: real time 2776.9085
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 714.3810: real time 714.2347
--------------------------------------------
LOOP: cpu time 3504.3312: real time 3503.6332
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3204652E-01 (-0.3501532E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.37668445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.45824023
PAW double counting = 136866.28085650 -68381.32817895
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -5829.12262536
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.01235624 eV
energy without entropy = 82530.00075886 energy(sigma->0) = 82530.00849045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 1.1649: real time 1.1646
CMBJ = 1.4439
SETDIJ: cpu time 11.2967: real time 11.2955
TRIAL : cpu time 2777.2813: real time 2776.6931
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 786.3192: real time 786.1617
--------------------------------------------
LOOP: cpu time 3576.0903: real time 3575.3431
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2415831E-01 (-0.3494063E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.60343081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.45643729
PAW double counting = 136861.73996353 -68376.73104121
entropy T*S EENTRO = 0.01159702
eigenvalues EBANDS = -5826.92616286
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.03651455 eV
energy without entropy = 82530.02491754 energy(sigma->0) = 82530.03264888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 1.1393: real time 1.1391
CMBJ = 1.4439
SETDIJ: cpu time 11.1709: real time 11.1696
TRIAL : cpu time 2765.4790: real time 2764.9294
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 752.2485: real time 752.0994
--------------------------------------------
LOOP: cpu time 3530.0655: real time 3529.3652
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3229188E-01 (-0.3501207E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.52936633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.46379978
PAW double counting = 136857.64415715 -68372.60234454
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5829.00818789
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.06880643 eV
energy without entropy = 82530.05720906 energy(sigma->0) = 82530.06494064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
POTLOK: cpu time 1.1401: real time 1.1399
CMBJ = 1.4439
SETDIJ: cpu time 11.2455: real time 11.2443
TRIAL : cpu time 2760.9607: real time 2760.3881
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 790.7026: real time 790.5409
--------------------------------------------
LOOP: cpu time 3564.0768: real time 3563.3409
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2302880E-01 (-0.3494660E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6097963 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.75358860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.46577913
PAW double counting = 136853.91615048 -68368.82638037
entropy T*S EENTRO = 0.01159699
eigenvalues EBANDS = -5826.81087401
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.09183523 eV
energy without entropy = 82530.08023824 energy(sigma->0) = 82530.08796956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
POTLOK: cpu time 1.1565: real time 1.1562
CMBJ = 1.4439
SETDIJ: cpu time 11.2006: real time 11.1993
TRIAL : cpu time 2772.7415: real time 2772.2241
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 793.0416: real time 792.8852
--------------------------------------------
LOOP: cpu time 3578.1679: real time 3577.4926
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2984665E-01 (-0.3503283E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101899 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.66696122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.47488518
PAW double counting = 136850.48029162 -68365.36615559
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -5828.90112633
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.12168188 eV
energy without entropy = 82530.11008450 energy(sigma->0) = 82530.11781609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
POTLOK: cpu time 1.1616: real time 1.1614
CMBJ = 1.4439
SETDIJ: cpu time 11.2711: real time 11.2699
TRIAL : cpu time 2773.2768: real time 2772.7536
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 790.2090: real time 790.0505
--------------------------------------------
LOOP: cpu time 3575.9468: real time 3575.2637
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2049081E-01 (-0.3496881E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6100909 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.88518072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.47846364
PAW double counting = 136847.40258539 -68362.24699532
entropy T*S EENTRO = 0.01159696
eigenvalues EBANDS = -5826.70744891
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.14217270 eV
energy without entropy = 82530.13057573 energy(sigma->0) = 82530.13830704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1613
CMBJ = 1.4439
SETDIJ: cpu time 11.2934: real time 11.2922
TRIAL : cpu time 2771.9322: real time 2771.4121
CORREC: cpu time 0.0266: real time 0.0266
CHARGE: cpu time 792.4193: real time 792.2596
--------------------------------------------
LOOP: cpu time 3576.8333: real time 3576.1521
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2486514E-01 (-0.3506488E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6104375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.78196975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.48773067
PAW double counting = 136844.49025122 -68359.31761923
entropy T*S EENTRO = 0.01159741
eigenvalues EBANDS = -5828.81210327
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.16703783 eV
energy without entropy = 82530.15544042 energy(sigma->0) = 82530.16317203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.1767: real time 11.1754
TRIAL : cpu time 2765.0960: real time 2764.5671
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 791.8714: real time 791.7409
--------------------------------------------
LOOP: cpu time 3569.3261: real time 3568.6653
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1917153E-01 (-0.3500598E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6102815 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.99568324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.49268397
PAW double counting = 136841.92630944 -68356.71722464
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -5826.62062480
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.18620936 eV
energy without entropy = 82530.17461242 energy(sigma->0) = 82530.18234371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
POTLOK: cpu time 1.1609: real time 1.1608
CMBJ = 1.4439
SETDIJ: cpu time 11.1783: real time 11.1773
TRIAL : cpu time 2772.2303: real time 2771.9079
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 790.8354: real time 790.7289
--------------------------------------------
LOOP: cpu time 3575.4332: real time 3575.0032
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2060972E-01 (-0.3510183E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6105896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.87924335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.50212229
PAW double counting = 136839.42402555 -68354.20351637
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5828.73731722
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.20681908 eV
energy without entropy = 82530.19522165 energy(sigma->0) = 82530.20295327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
POTLOK: cpu time 1.1609: real time 1.1608
CMBJ = 1.4439
SETDIJ: cpu time 11.2754: real time 11.2750
TRIAL : cpu time 2773.4059: real time 2773.0281
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 790.4255: real time 790.2963
--------------------------------------------
LOOP: cpu time 3576.2952: real time 3575.7878
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1746815E-01 (-0.3504794E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6103877 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.08795581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.50785236
PAW double counting = 136837.26615266 -68352.01343694
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5826.54907371
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.22428723 eV
energy without entropy = 82530.21269030 energy(sigma->0) = 82530.22042159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
POTLOK: cpu time 1.1623: real time 1.1624
CMBJ = 1.4439
SETDIJ: cpu time 11.2788: real time 11.2780
TRIAL : cpu time 2772.9385: real time 2772.5374
CORREC: cpu time 0.0272: real time 0.0272
CHARGE: cpu time 793.3159: real time 793.1838
--------------------------------------------
LOOP: cpu time 3578.7229: real time 3578.1890
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1708420E-01 (-0.3514356E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6106588 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.96029370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.51726886
PAW double counting = 136835.09426386 -68349.83461327
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5828.67600247
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.24137143 eV
energy without entropy = 82530.22977398 energy(sigma->0) = 82530.23750562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
POTLOK: cpu time 1.1601: real time 1.1599
CMBJ = 1.4439
SETDIJ: cpu time 11.2789: real time 11.2781
TRIAL : cpu time 2774.6092: real time 2774.1981
CORREC: cpu time 0.0279: real time 0.0278
CHARGE: cpu time 790.2786: real time 790.1486
--------------------------------------------
LOOP: cpu time 3577.3549: real time 3576.8127
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1535274E-01 (-0.3509311E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6104165 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.16344235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.52334044
PAW double counting = 136833.25526352 -68347.96716047
entropy T*S EENTRO = 0.01159691
eigenvalues EBANDS = -5826.49202565
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.25672417 eV
energy without entropy = 82530.24512726 energy(sigma->0) = 82530.25285854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
POTLOK: cpu time 1.1624: real time 1.1623
CMBJ = 1.4439
SETDIJ: cpu time 11.3011: real time 11.3002
TRIAL : cpu time 2778.7313: real time 2778.3041
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 792.7007: real time 792.5659
--------------------------------------------
LOOP: cpu time 3583.9242: real time 3583.3611
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1387007E-01 (-0.3518876E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6106612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.02576343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.53249861
PAW double counting = 136831.35070578 -68346.05941523
entropy T*S EENTRO = 0.01159746
eigenvalues EBANDS = -5828.62817962
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.27059425 eV
energy without entropy = 82530.25899679 energy(sigma->0) = 82530.26672843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
POTLOK: cpu time 1.1593: real time 1.1591
CMBJ = 1.4439
SETDIJ: cpu time 11.2958: real time 11.2949
TRIAL : cpu time 2770.5301: real time 2770.1007
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 790.4200: real time 790.2857
--------------------------------------------
LOOP: cpu time 3573.4340: real time 3572.8692
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1364561E-01 (-0.3513971E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6103886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.22447297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.53888950
PAW double counting = 136829.76852734 -68344.45179850
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.44765419
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.28423986 eV
energy without entropy = 82530.27264296 energy(sigma->0) = 82530.28037423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
POTLOK: cpu time 1.1618: real time 1.1617
CMBJ = 1.4439
SETDIJ: cpu time 11.2849: real time 11.2840
TRIAL : cpu time 2774.9548: real time 2774.5200
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 790.7812: real time 790.6473
--------------------------------------------
LOOP: cpu time 3578.2115: real time 3577.6417
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1114876E-01 (-0.3523521E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6106149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.07854630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.54765901
PAW double counting = 136828.07510905 -68342.75823576
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5828.59134552
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.29538862 eV
energy without entropy = 82530.28379116 energy(sigma->0) = 82530.29152280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
POTLOK: cpu time 1.1606: real time 1.1604
CMBJ = 1.4439
SETDIJ: cpu time 11.2834: real time 11.2826
TRIAL : cpu time 2775.3137: real time 2774.9266
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 793.4725: real time 793.3467
--------------------------------------------
LOOP: cpu time 3581.2590: real time 3580.7451
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1249561E-01 (-0.3518815E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6103184 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.27419194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.55430961
PAW double counting = 136826.70260792 -68341.36270034
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.41288971
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.30788424 eV
energy without entropy = 82530.29628733 energy(sigma->0) = 82530.30401860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
POTLOK: cpu time 1.1466: real time 1.1464
CMBJ = 1.4439
SETDIJ: cpu time 11.1785: real time 11.1776
TRIAL : cpu time 2760.6288: real time 2760.2174
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 788.1145: real time 787.9887
--------------------------------------------
LOOP: cpu time 3561.0968: real time 3560.5585
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8530384E-02 (-0.3528003E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6105310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.12103401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.56252391
PAW double counting = 136825.18336583 -68339.84583199
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5828.56335726
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.31641462 eV
energy without entropy = 82530.30481715 energy(sigma->0) = 82530.31254880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1613
CMBJ = 1.4439
SETDIJ: cpu time 11.2769: real time 11.2760
TRIAL : cpu time 2773.8969: real time 2773.4706
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 790.6654: real time 790.5406
--------------------------------------------
LOOP: cpu time 3577.0295: real time 3576.4773
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1143835E-01 (-0.3523235E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6102215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.31415136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.56932953
PAW double counting = 136823.98668435 -68338.62803744
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.38672081
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.32785297 eV
energy without entropy = 82530.31625607 energy(sigma->0) = 82530.32398734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
POTLOK: cpu time 1.1598: real time 1.1595
CMBJ = 1.4439
SETDIJ: cpu time 11.2945: real time 11.2936
TRIAL : cpu time 2759.0347: real time 2758.6187
CORREC: cpu time 0.0277: real time 0.0277
CHARGE: cpu time 786.2873: real time 786.1596
--------------------------------------------
LOOP: cpu time 3557.8042: real time 3557.2593
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6666362E-02 (-0.3532330E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6104238 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.15552923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.57708084
PAW double counting = 136822.62051601 -68337.26622295
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5828.54207346
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.33451933 eV
energy without entropy = 82530.32292186 energy(sigma->0) = 82530.33065351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
POTLOK: cpu time 1.1607: real time 1.1606
CMBJ = 1.4439
SETDIJ: cpu time 11.2898: real time 11.2889
TRIAL : cpu time 2763.4673: real time 2763.0773
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 791.6228: real time 791.4657
--------------------------------------------
LOOP: cpu time 3567.5691: real time 3567.0210
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1056303E-01 (-0.3527589E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6101066 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.34659635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.58387569
PAW double counting = 136821.56574150 -68336.19193201
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.36675517
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.34508236 eV
energy without entropy = 82530.33348546 energy(sigma->0) = 82530.34121673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
POTLOK: cpu time 1.1608: real time 1.1606
CMBJ = 1.4439
SETDIJ: cpu time 11.2955: real time 11.2942
TRIAL : cpu time 2772.9460: real time 2772.4560
CORREC: cpu time 0.0287: real time 0.0286
CHARGE: cpu time 790.7495: real time 790.5877
--------------------------------------------
LOOP: cpu time 3576.1808: real time 3575.5274
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5088644E-02 (-0.3536525E+01)
number of electron 1293.9997974 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 = -27914.18356117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.59110263
PAW double counting = 136820.33794965 -68334.97005593
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5828.52601230
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.35017100 eV
energy without entropy = 82530.33857353 energy(sigma->0) = 82530.34630518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
POTLOK: cpu time 1.1719: real time 1.1716
CMBJ = 1.4439
SETDIJ: cpu time 11.3124: real time 11.3111
TRIAL : cpu time 2770.6643: real time 2770.1239
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 792.2028: real time 792.0421
--------------------------------------------
LOOP: cpu time 3575.3799: real time 3574.6773
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9521221E-02 (-0.3531633E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099792 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.37239060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.59766297
PAW double counting = 136819.40701441 -68334.02102557
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.35231769
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.35969222 eV
energy without entropy = 82530.34809533 energy(sigma->0) = 82530.35582659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
POTLOK: cpu time 1.1616: real time 1.1614
CMBJ = 1.4439
SETDIJ: cpu time 11.2962: real time 11.2949
TRIAL : cpu time 2776.0058: real time 2775.4700
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 788.1673: real time 788.0089
--------------------------------------------
LOOP: cpu time 3576.6600: real time 3575.9641
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3806913E-02 (-0.3540454E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101676 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.20574710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.60445529
PAW double counting = 136818.30270959 -68332.92385815
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5828.51480861
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.36349914 eV
energy without entropy = 82530.35190165 energy(sigma->0) = 82530.35963331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
POTLOK: cpu time 1.1633: real time 1.1630
CMBJ = 1.4439
SETDIJ: cpu time 11.2879: real time 11.2865
TRIAL : cpu time 2775.0680: real time 2774.5388
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 790.2674: real time 790.1133
--------------------------------------------
LOOP: cpu time 3577.8150: real time 3577.1300
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8940747E-02 (-0.3535681E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098456 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.39341862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.61088309
PAW double counting = 136817.47584026 -68332.08000393
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.34160963
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.37243988 eV
energy without entropy = 82530.36084299 energy(sigma->0) = 82530.36857425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
POTLOK: cpu time 1.1618: real time 1.1616
CMBJ = 1.4439
SETDIJ: cpu time 11.2861: real time 11.2847
TRIAL : cpu time 2774.8995: real time 2774.3691
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 793.0434: real time 792.8875
--------------------------------------------
LOOP: cpu time 3580.4201: real time 3579.7320
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2946206E-02 (-0.3544558E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6100319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.22411556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.61726027
PAW double counting = 136816.47324366 -68331.08556352
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5828.50618689
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.37538609 eV
energy without entropy = 82530.36378860 energy(sigma->0) = 82530.37152026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
POTLOK: cpu time 1.1622: real time 1.1620
CMBJ = 1.4439
SETDIJ: cpu time 11.2917: real time 11.2904
TRIAL : cpu time 2775.9285: real time 2775.4264
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 790.2124: real time 790.0515
--------------------------------------------
LOOP: cpu time 3578.6231: real time 3577.9585
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8240940E-02 (-0.3539750E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6097064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.41060572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.62341722
PAW double counting = 136815.73673682 -68330.33297045
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.33369955
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.38362703 eV
energy without entropy = 82530.37203013 energy(sigma->0) = 82530.37976140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
POTLOK: cpu time 1.1638: real time 1.1636
CMBJ = 1.4439
SETDIJ: cpu time 11.2861: real time 11.2847
TRIAL : cpu time 2773.2374: real time 2772.7044
CORREC: cpu time 0.0268: real time 0.0268
CHARGE: cpu time 792.6127: real time 792.4710
--------------------------------------------
LOOP: cpu time 3578.3270: real time 3577.6508
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1832502E-02 (-0.3548510E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098928 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.23829084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.62912139
PAW double counting = 136814.82862187 -68329.43394124
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -5828.50079978
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.38545953 eV
energy without entropy = 82530.37386204 energy(sigma->0) = 82530.38159370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
POTLOK: cpu time 1.1607: real time 1.1605
CMBJ = 1.4439
SETDIJ: cpu time 11.2892: real time 11.2879
TRIAL : cpu time 2770.6241: real time 2770.1268
CORREC: cpu time 0.0282: real time 0.0281
CHARGE: cpu time 786.3907: real time 786.2402
--------------------------------------------
LOOP: cpu time 3569.4931: real time 3568.8437
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7683540E-02 (-0.3543494E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6095696 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.42413676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63521676
PAW double counting = 136814.17388198 -68328.76382073
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -5826.32874691
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.39314307 eV
energy without entropy = 82530.38154617 energy(sigma->0) = 82530.38927744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1613
CMBJ = 1.4439
SETDIJ: cpu time 11.2813: real time 11.2800
TRIAL : cpu time 2771.1484: real time 2770.6342
CORREC: cpu time 0.0284: real time 0.0283
CHARGE: cpu time 792.9768: real time 792.8293
--------------------------------------------
LOOP: cpu time 3576.5965: real time 3575.9333
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1353768E-02 (-0.3552394E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6097592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.25011377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64046704
PAW double counting = 136813.34146374 -68327.94113977
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5828.49692852
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.39449684 eV
energy without entropy = 82530.38289933 energy(sigma->0) = 82530.39063100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
POTLOK: cpu time 1.1621: real time 1.1619
CMBJ = 1.4439
SETDIJ: cpu time 11.2958: real time 11.2944
TRIAL : cpu time 2773.1009: real time 2772.5912
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 789.0149: real time 788.8614
--------------------------------------------
LOOP: cpu time 3574.6020: real time 3573.9373
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7627850E-02 (-0.3547561E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6094359 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.43640499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64654224
PAW double counting = 136812.75542523 -68327.34018024
entropy T*S EENTRO = 0.01159691
eigenvalues EBANDS = -5826.32400628
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.40212469 eV
energy without entropy = 82530.39052778 energy(sigma->0) = 82530.39825905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
POTLOK: cpu time 1.1617: real time 1.1615
CMBJ = 1.4439
SETDIJ: cpu time 11.2816: real time 11.2803
TRIAL : cpu time 2773.5712: real time 2773.0283
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 792.8947: real time 792.7354
--------------------------------------------
LOOP: cpu time 3578.9378: real time 3578.2341
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6840694E-03 (-0.3556554E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6096295 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.26050897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65107887
PAW double counting = 136811.99293521 -68326.58802856
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5828.49341593
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.40280876 eV
energy without entropy = 82530.39121124 energy(sigma->0) = 82530.39894292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
POTLOK: cpu time 1.1627: real time 1.1625
CMBJ = 1.4439
SETDIJ: cpu time 11.2931: real time 11.2918
TRIAL : cpu time 2773.3155: real time 2772.7721
CORREC: cpu time 0.0281: real time 0.0280
CHARGE: cpu time 607.0631: real time 606.9461
--------------------------------------------
LOOP: cpu time 3392.8627: real time 3392.2008
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7417283E-02 (-0.3551574E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.44698953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65714759
PAW double counting = 136811.46672545 -68326.04725772
entropy T*S EENTRO = 0.01159692
eigenvalues EBANDS = -5826.32014849
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41022604 eV
energy without entropy = 82530.39862913 energy(sigma->0) = 82530.40636040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1613
CMBJ = 1.4439
SETDIJ: cpu time 11.2614: real time 11.2600
TRIAL : cpu time 2774.1568: real time 2773.6444
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 791.0466: real time 790.9042
--------------------------------------------
LOOP: cpu time 3577.6549: real time 3576.9985
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1664114E-03 (-0.3560711E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6095049 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.26957023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66103080
PAW double counting = 136810.76270452 -68325.35400983
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5828.49051095
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41039245 eV
energy without entropy = 82530.39879493 energy(sigma->0) = 82530.40652661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
POTLOK: cpu time 1.1606: real time 1.1604
CMBJ = 1.4439
SETDIJ: cpu time 11.2905: real time 11.2895
TRIAL : cpu time 2769.3605: real time 2768.8458
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 791.6238: real time 791.4661
--------------------------------------------
LOOP: cpu time 3573.4645: real time 3572.7916
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7253447E-02 (-0.3555820E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.45611410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66701315
PAW double counting = 136810.28688013 -68324.86399571
entropy T*S EENTRO = 0.01159692
eigenvalues EBANDS = -5826.31688632
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41764590 eV
energy without entropy = 82530.40604898 energy(sigma->0) = 82530.41378026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
POTLOK: cpu time 1.1616: real time 1.1614
CMBJ = 1.4439
SETDIJ: cpu time 11.2881: real time 11.2868
TRIAL : cpu time 2775.2649: real time 2774.7229
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 785.7424: real time 785.5848
--------------------------------------------
LOOP: cpu time 3573.4857: real time 3572.7845
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5838662E-03 (-0.3564740E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093811 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.27684503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67018732
PAW double counting = 136809.63814925 -68324.22647219
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5828.48870548
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41706203 eV
energy without entropy = 82530.40546451 energy(sigma->0) = 82530.41319619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
POTLOK: cpu time 1.1630: real time 1.1628
CMBJ = 1.4439
SETDIJ: cpu time 11.2994: real time 11.2981
TRIAL : cpu time 2773.4801: real time 2772.9641
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 791.8919: real time 791.7295
--------------------------------------------
LOOP: cpu time 3577.8626: real time 3577.1828
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6809812E-02 (-0.3559587E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6090647 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.46301302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67613310
PAW double counting = 136809.20625922 -68323.78078845
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5826.31546775
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42387185 eV
energy without entropy = 82530.41227492 energy(sigma->0) = 82530.42000620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
POTLOK: cpu time 1.1628: real time 1.1626
CMBJ = 1.4439
SETDIJ: cpu time 11.3017: real time 11.3002
TRIAL : cpu time 2772.6085: real time 2772.0655
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 787.9385: real time 787.7788
--------------------------------------------
LOOP: cpu time 3573.0398: real time 3572.3354
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8542400E-03 (-0.3568517E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092589 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28288232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67881536
PAW double counting = 136808.60681641 -68323.19282564
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -5828.48765436
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42301761 eV
energy without entropy = 82530.41142007 energy(sigma->0) = 82530.41915176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
POTLOK: cpu time 1.1564: real time 1.1562
CMBJ = 1.4439
SETDIJ: cpu time 11.2141: real time 11.2128
TRIAL : cpu time 2770.0993: real time 2769.5542
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 790.9269: real time 790.7670
--------------------------------------------
LOOP: cpu time 3573.4252: real time 3572.7187
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5810358E-02 (-0.3562987E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6089458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.46734601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68426430
PAW double counting = 136808.22229899 -68322.79503329
entropy T*S EENTRO = 0.01159693
eigenvalues EBANDS = -5826.31610480
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42882796 eV
energy without entropy = 82530.41723103 energy(sigma->0) = 82530.42496232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
POTLOK: cpu time 1.1614: real time 1.1612
CMBJ = 1.4439
SETDIJ: cpu time 11.2988: real time 11.2975
TRIAL : cpu time 2776.6803: real time 2776.1622
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 792.9533: real time 792.7988
--------------------------------------------
LOOP: cpu time 3582.1226: real time 3581.4483
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1541341E-02 (-0.3571864E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6091446 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28543366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68626625
PAW double counting = 136807.67914318 -68322.26360703
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -5828.48983028
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42728662 eV
energy without entropy = 82530.41568907 energy(sigma->0) = 82530.42342077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
POTLOK: cpu time 1.1584: real time 1.1583
CMBJ = 1.4439
SETDIJ: cpu time 11.2140: real time 11.2127
TRIAL : cpu time 2767.5889: real time 2767.0392
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 790.6846: real time 790.5301
--------------------------------------------
LOOP: cpu time 3570.6751: real time 3569.9693
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5957400E-02 (-0.3566439E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47051709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69195585
PAW double counting = 136807.32523059 -68321.89662787
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -5826.31754624
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43324402 eV
energy without entropy = 82530.42164708 energy(sigma->0) = 82530.42937838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1612
CMBJ = 1.4439
SETDIJ: cpu time 11.2971: real time 11.2959
TRIAL : cpu time 2777.7222: real time 2777.2241
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 787.9366: real time 787.7936
--------------------------------------------
LOOP: cpu time 3578.1461: real time 3577.5035
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1725406E-02 (-0.3575451E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6090364 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28814506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69339644
PAW double counting = 136806.82350885 -68321.40688242
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -5828.49110736
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43151862 eV
energy without entropy = 82530.41992105 energy(sigma->0) = 82530.42765276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
POTLOK: cpu time 1.1625: real time 1.1623
CMBJ = 1.4439
SETDIJ: cpu time 11.2889: real time 11.2877
TRIAL : cpu time 2775.4401: real time 2774.9355
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 789.2102: real time 789.0682
--------------------------------------------
LOOP: cpu time 3577.1304: real time 3576.4825
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5560395E-02 (-0.3569904E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087266 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47288614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69895793
PAW double counting = 136806.50508756 -68321.07558254
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -5826.31924660
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43707901 eV
energy without entropy = 82530.42548207 energy(sigma->0) = 82530.43321336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
POTLOK: cpu time 1.1620: real time 1.1618
CMBJ = 1.4439
SETDIJ: cpu time 11.2810: real time 11.2796
TRIAL : cpu time 2771.5420: real time 2771.0657
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 793.1669: real time 793.0222
--------------------------------------------
LOOP: cpu time 3577.1811: real time 3576.5585
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2256055E-02 (-0.3578979E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28917810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69960799
PAW double counting = 136806.04611914 -68320.62878166
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -5828.49369259
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43482296 eV
energy without entropy = 82530.42322537 energy(sigma->0) = 82530.43095709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
POTLOK: cpu time 1.1614: real time 1.1612
CMBJ = 1.4439
SETDIJ: cpu time 11.2883: real time 11.2870
TRIAL : cpu time 2773.8575: real time 2773.3254
CORREC: cpu time 0.0278: real time 0.0277
CHARGE: cpu time 788.6668: real time 788.5154
--------------------------------------------
LOOP: cpu time 3575.0020: real time 3574.3170
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5843813E-02 (-0.3573371E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6086290 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47502540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70554679
PAW double counting = 136805.75425227 -68320.32403038
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -5826.32082534
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44066677 eV
energy without entropy = 82530.42906982 energy(sigma->0) = 82530.43680112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
POTLOK: cpu time 1.1642: real time 1.1640
CMBJ = 1.4439
SETDIJ: cpu time 11.2913: real time 11.2900
TRIAL : cpu time 2776.7311: real time 2776.2473
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 792.2842: real time 792.1290
--------------------------------------------
LOOP: cpu time 3581.5000: real time 3580.8595
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2449272E-02 (-0.3582566E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088430 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29083959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70559817
PAW double counting = 136805.32577255 -68319.90791364
entropy T*S EENTRO = 0.01159762
eigenvalues EBANDS = -5828.49514816
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43821750 eV
energy without entropy = 82530.42661987 energy(sigma->0) = 82530.43435162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
POTLOK: cpu time 1.1578: real time 1.1576
CMBJ = 1.4439
SETDIJ: cpu time 11.2379: real time 11.2368
TRIAL : cpu time 2767.9476: real time 2767.4564
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 787.8290: real time 787.6907
--------------------------------------------
LOOP: cpu time 3568.2013: real time 3567.5705
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5580949E-02 (-0.3576962E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47652873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71144965
PAW double counting = 136805.06366034 -68319.63300712
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -5826.32252454
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44379845 eV
energy without entropy = 82530.43220150 energy(sigma->0) = 82530.43993280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
POTLOK: cpu time 1.1633: real time 1.1631
CMBJ = 1.4439
SETDIJ: cpu time 11.2973: real time 11.2962
TRIAL : cpu time 2777.7192: real time 2777.2532
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 792.7005: real time 792.5470
--------------------------------------------
LOOP: cpu time 3582.9086: real time 3582.2878
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2394437E-02 (-0.3586476E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087560 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29209101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71094729
PAW double counting = 136804.67249191 -68319.25418433
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5828.49650803
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44140401 eV
energy without entropy = 82530.42980636 energy(sigma->0) = 82530.43753813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
POTLOK: cpu time 1.1612: real time 1.1610
CMBJ = 1.4439
SETDIJ: cpu time 11.2885: real time 11.2871
TRIAL : cpu time 2776.2927: real time 2775.7910
CORREC: cpu time 0.0279: real time 0.0279
CHARGE: cpu time 788.6303: real time 788.4715
--------------------------------------------
LOOP: cpu time 3577.4009: real time 3576.7387
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5607611E-02 (-0.3580690E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084567 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47839364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71698232
PAW double counting = 136804.42807362 -68318.99704745
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -5826.32335211
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44701162 eV
energy without entropy = 82530.43541467 energy(sigma->0) = 82530.44314597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
POTLOK: cpu time 1.1638: real time 1.1636
CMBJ = 1.4439
SETDIJ: cpu time 11.2765: real time 11.2752
TRIAL : cpu time 2777.5083: real time 2776.9786
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 792.8932: real time 792.7338
--------------------------------------------
LOOP: cpu time 3582.8711: real time 3582.1804
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2513436E-02 (-0.3590170E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29369676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71597811
PAW double counting = 136804.06806339 -68318.64944429
entropy T*S EENTRO = 0.01159769
eigenvalues EBANDS = -5828.49715045
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44449819 eV
energy without entropy = 82530.43290050 energy(sigma->0) = 82530.44063229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
POTLOK: cpu time 1.1625: real time 1.1622
CMBJ = 1.4439
SETDIJ: cpu time 11.2954: real time 11.2940
TRIAL : cpu time 2777.2061: real time 2776.6533
CORREC: cpu time 0.0277: real time 0.0277
CHARGE: cpu time 790.1983: real time 790.0371
--------------------------------------------
LOOP: cpu time 3579.8902: real time 3579.1746
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5140874E-02 (-0.3584107E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083818 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47960805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72184437
PAW double counting = 136803.84731146 -68318.41603622
entropy T*S EENTRO = 0.01159696
eigenvalues EBANDS = -5826.32462141
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44963906 eV
energy without entropy = 82530.43804210 energy(sigma->0) = 82530.44577341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
POTLOK: cpu time 1.1617: real time 1.1615
CMBJ = 1.4439
SETDIJ: cpu time 11.2555: real time 11.2542
TRIAL : cpu time 2773.3072: real time 2772.7724
CORREC: cpu time 0.0287: real time 0.0286
CHARGE: cpu time 790.7076: real time 790.5454
--------------------------------------------
LOOP: cpu time 3576.4610: real time 3575.7624
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2472074E-02 (-0.3593833E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086029 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29457706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72034621
PAW double counting = 136803.51657865 -68318.09767847
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -5828.49825052
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44716699 eV
energy without entropy = 82530.43556926 energy(sigma->0) = 82530.44330108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
POTLOK: cpu time 1.1625: real time 1.1623
CMBJ = 1.4439
SETDIJ: cpu time 11.2913: real time 11.2900
TRIAL : cpu time 2773.7041: real time 2773.1879
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 791.9590: real time 791.7989
--------------------------------------------
LOOP: cpu time 3578.1452: real time 3577.4676
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5240398E-02 (-0.3587691E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48135508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72643574
PAW double counting = 136803.30857511 -68317.87698671
entropy T*S EENTRO = 0.01159697
eigenvalues EBANDS = -5826.32501062
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45240738 eV
energy without entropy = 82530.44081041 energy(sigma->0) = 82530.44854173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
POTLOK: cpu time 1.1627: real time 1.1625
CMBJ = 1.4439
SETDIJ: cpu time 11.2984: real time 11.2971
TRIAL : cpu time 2774.7624: real time 2774.2346
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 785.6584: real time 785.4979
--------------------------------------------
LOOP: cpu time 3572.9105: real time 3572.2206
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2773278E-02 (-0.3597324E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29557193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72435828
PAW double counting = 136803.00321438 -68317.58414524
entropy T*S EENTRO = 0.01159776
eigenvalues EBANDS = -5828.49896958
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44963411 eV
energy without entropy = 82530.43803635 energy(sigma->0) = 82530.44576819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
POTLOK: cpu time 1.1631: real time 1.1629
CMBJ = 1.4439
SETDIJ: cpu time 11.2934: real time 11.2921
TRIAL : cpu time 2775.0372: real time 2774.4825
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 792.0203: real time 791.8945
--------------------------------------------
LOOP: cpu time 3579.5427: real time 3578.8607
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5083702E-02 (-0.3590920E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082455 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48264040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73048577
PAW double counting = 136802.81626066 -68317.38438722
entropy T*S EENTRO = 0.01159699
eigenvalues EBANDS = -5826.32574998
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45471781 eV
energy without entropy = 82530.44312082 energy(sigma->0) = 82530.45085214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
POTLOK: cpu time 1.1623: real time 1.1622
CMBJ = 1.4439
SETDIJ: cpu time 11.2913: real time 11.2904
TRIAL : cpu time 2772.7600: real time 2772.3902
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 790.4252: real time 790.3181
--------------------------------------------
LOOP: cpu time 3575.6674: real time 3575.1895
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3257326E-02 (-0.3600495E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29546870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72764181
PAW double counting = 136802.53204850 -68317.11285874
entropy T*S EENTRO = 0.01159778
eigenvalues EBANDS = -5828.50065061
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45146048 eV
energy without entropy = 82530.43986270 energy(sigma->0) = 82530.44759455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1614
CMBJ = 1.4439
SETDIJ: cpu time 11.2872: real time 11.2862
TRIAL : cpu time 2774.6128: real time 2774.2261
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 793.3095: real time 793.1696
--------------------------------------------
LOOP: cpu time 3580.3998: real time 3579.8722
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5172790E-02 (-0.3593878E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48340600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73406862
PAW double counting = 136802.36360161 -68316.93145352
entropy T*S EENTRO = 0.01159701
eigenvalues EBANDS = -5826.32692646
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45663327 eV
energy without entropy = 82530.44503626 energy(sigma->0) = 82530.45276760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1523
CMBJ = 1.4439
SETDIJ: cpu time 11.2143: real time 11.2130
TRIAL : cpu time 2758.6229: real time 2758.1278
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 788.9660: real time 788.8289
--------------------------------------------
LOOP: cpu time 3559.9844: real time 3559.3507
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3458486E-02 (-0.3603472E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084247 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29555380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73073191
PAW double counting = 136802.09426433 -68316.67496879
entropy T*S EENTRO = 0.01159781
eigenvalues EBANDS = -5828.50204709
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45317478 eV
energy without entropy = 82530.44157697 energy(sigma->0) = 82530.44930885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
POTLOK: cpu time 1.1608: real time 1.1607
CMBJ = 1.4439
SETDIJ: cpu time 11.2784: real time 11.2773
TRIAL : cpu time 2767.9015: real time 2767.4609
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 790.4898: real time 790.3465
--------------------------------------------
LOOP: cpu time 3570.8588: real time 3570.2737
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5097050E-02 (-0.3596684E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081362 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48394072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73719784
PAW double counting = 136801.94594416 -68316.51357177
entropy T*S EENTRO = 0.01159703
eigenvalues EBANDS = -5826.32810672
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45827184 eV
energy without entropy = 82530.44667481 energy(sigma->0) = 82530.45440616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2574: real time 11.2559
TRIAL : cpu time 2769.0056: real time 2768.5416
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 788.8359: real time 788.6794
--------------------------------------------
LOOP: cpu time 3570.2810: real time 3569.6589
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3593319E-02 (-0.3606409E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29558837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73331162
PAW double counting = 136801.69747505 -68316.27795372
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -5828.50331432
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45467852 eV
energy without entropy = 82530.44308067 energy(sigma->0) = 82530.45081257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
POTLOK: cpu time 1.1736: real time 1.1733
CMBJ = 1.4439
SETDIJ: cpu time 11.2604: real time 11.2590
TRIAL : cpu time 2772.8581: real time 2772.4176
CORREC: cpu time 0.0292: real time 0.0292
CHARGE: cpu time 792.2882: real time 792.1667
--------------------------------------------
LOOP: cpu time 3577.6097: real time 3577.0461
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5592341E-02 (-0.3599667E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48555960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74006392
PAW double counting = 136801.56118751 -68316.12830038
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -5826.32786967
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46027086 eV
energy without entropy = 82530.44867381 energy(sigma->0) = 82530.45640518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
POTLOK: cpu time 1.1613: real time 1.1611
CMBJ = 1.4439
SETDIJ: cpu time 11.2849: real time 11.2841
TRIAL : cpu time 2767.3919: real time 2766.8666
CORREC: cpu time 0.0266: real time 0.0266
CHARGE: cpu time 786.4170: real time 786.2574
--------------------------------------------
LOOP: cpu time 3566.2819: real time 3565.5960
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3941178E-02 (-0.3609269E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083506 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29660564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73565831
PAW double counting = 136801.32173800 -68315.90185121
entropy T*S EENTRO = 0.01159788
eigenvalues EBANDS = -5828.50335806
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45632968 eV
energy without entropy = 82530.44473180 energy(sigma->0) = 82530.45246372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1542
CMBJ = 1.4439
SETDIJ: cpu time 11.2583: real time 11.2569
TRIAL : cpu time 2766.8904: real time 2766.3463
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 770.4284: real time 770.3027
--------------------------------------------
LOOP: cpu time 3549.7601: real time 3549.0887
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5702448E-02 (-0.3602487E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080645 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48727053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74243574
PAW double counting = 136801.20151992 -68315.76798102
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -5826.32742110
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46203213 eV
energy without entropy = 82530.45043507 energy(sigma->0) = 82530.45816644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
POTLOK: cpu time 1.2251: real time 1.2249
CMBJ = 1.4439
SETDIJ: cpu time 11.8808: real time 11.8786
TRIAL : cpu time 2773.1180: real time 2772.6140
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 786.8246: real time 786.6648
--------------------------------------------
LOOP: cpu time 3573.0768: real time 3572.4104
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4114497E-02 (-0.3612045E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083258 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29785821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73745394
PAW double counting = 136800.98173729 -68315.56118612
entropy T*S EENTRO = 0.01159791
eigenvalues EBANDS = -5828.50297755
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45791763 eV
energy without entropy = 82530.44631973 energy(sigma->0) = 82530.45405166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2412: real time 11.2399
TRIAL : cpu time 2771.7976: real time 2771.3618
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 790.6096: real time 790.4888
--------------------------------------------
LOOP: cpu time 3574.8311: real time 3574.2731
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5829380E-02 (-0.3605089E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080443 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48928745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74440803
PAW double counting = 136800.87612401 -68315.44175791
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -5826.32648881
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46374701 eV
energy without entropy = 82530.45214994 energy(sigma->0) = 82530.45988132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
POTLOK: cpu time 1.1590: real time 1.1589
CMBJ = 1.4439
SETDIJ: cpu time 11.2834: real time 11.2824
TRIAL : cpu time 2767.4814: real time 2767.0280
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 787.4521: real time 787.3244
--------------------------------------------
LOOP: cpu time 3567.4043: real time 3566.8219
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3977316E-02 (-0.3614772E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30036798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73921189
PAW double counting = 136800.66357393 -68315.24208894
entropy T*S EENTRO = 0.01159794
eigenvalues EBANDS = -5828.50130751
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45976969 eV
energy without entropy = 82530.44817176 energy(sigma->0) = 82530.45590372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
POTLOK: cpu time 1.1552: real time 1.1550
CMBJ = 1.4439
SETDIJ: cpu time 11.2018: real time 11.2004
TRIAL : cpu time 2776.4237: real time 2776.0734
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 791.8826: real time 791.7661
--------------------------------------------
LOOP: cpu time 3580.6921: real time 3580.2237
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5621090E-02 (-0.3607673E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.49153516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74593518
PAW double counting = 136800.57430699 -68315.13898117
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -5826.32508423
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46539078 eV
energy without entropy = 82530.45379370 energy(sigma->0) = 82530.46152509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
POTLOK: cpu time 1.1623: real time 1.1621
CMBJ = 1.4439
SETDIJ: cpu time 11.2907: real time 11.2897
TRIAL : cpu time 2773.6852: real time 2773.2552
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 786.2218: real time 786.0597
--------------------------------------------
LOOP: cpu time 3572.3883: real time 3571.7948
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4289802E-02 (-0.3617356E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082947 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30204393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74028124
PAW double counting = 136800.38455402 -68314.96198514
entropy T*S EENTRO = 0.01159797
eigenvalues EBANDS = -5828.50045353
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46110098 eV
energy without entropy = 82530.44950301 energy(sigma->0) = 82530.45723499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1548
CMBJ = 1.4439
SETDIJ: cpu time 11.2651: real time 11.2637
TRIAL : cpu time 2764.0854: real time 2763.5832
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 791.1560: real time 791.0408
--------------------------------------------
LOOP: cpu time 3567.6905: real time 3567.0715
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5730675E-02 (-0.3610211E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080221 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.49339117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74709823
PAW double counting = 136800.30335038 -68314.86693824
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -5826.32403674
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46683166 eV
energy without entropy = 82530.45523456 energy(sigma->0) = 82530.46296596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
POTLOK: cpu time 1.1613: real time 1.1611
CMBJ = 1.4439
SETDIJ: cpu time 11.2825: real time 11.2814
TRIAL : cpu time 2776.6081: real time 2776.2156
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 788.8642: real time 788.7213
--------------------------------------------
LOOP: cpu time 3577.9453: real time 3577.4086
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4200398E-02 (-0.3619871E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082856 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30449139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74135698
PAW double counting = 136800.12418218 -68314.70041042
entropy T*S EENTRO = 0.01159800
eigenvalues EBANDS = -5828.49875442
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46263126 eV
energy without entropy = 82530.45103326 energy(sigma->0) = 82530.45876526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
POTLOK: cpu time 1.1557: real time 1.1555
CMBJ = 1.4439
SETDIJ: cpu time 11.2453: real time 11.2439
TRIAL : cpu time 2764.7685: real time 2764.2978
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 789.0797: real time 788.9224
--------------------------------------------
LOOP: cpu time 3566.2779: real time 3565.6483
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5321507E-02 (-0.3612718E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080155 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.49501235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74783476
PAW double counting = 136800.05693910 -68314.61943295
entropy T*S EENTRO = 0.01159711
eigenvalues EBANDS = -5826.32312502
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46795277 eV
energy without entropy = 82530.45635566 energy(sigma->0) = 82530.46408706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2626: real time 11.2614
TRIAL : cpu time 2765.7426: real time 2765.2567
CORREC: cpu time 0.0287: real time 0.0286
CHARGE: cpu time 789.0148: real time 788.8614
--------------------------------------------
LOOP: cpu time 3567.2029: real time 3566.5619
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4404713E-02 (-0.3622415E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082772 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30567259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74177096
PAW double counting = 136799.89612211 -68314.47111838
entropy T*S EENTRO = 0.01159802
eigenvalues EBANDS = -5828.49830239
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46354805 eV
energy without entropy = 82530.45195003 energy(sigma->0) = 82530.45968205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.2063: real time 11.2049
TRIAL : cpu time 2765.4439: real time 2764.9979
CORREC: cpu time 0.0292: real time 0.0292
CHARGE: cpu time 789.3588: real time 789.2109
--------------------------------------------
LOOP: cpu time 3567.1940: real time 3566.5986
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5094673E-02 (-0.3615162E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.49564966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74822390
PAW double counting = 136799.83790564 -68314.39930011
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -5826.32328629
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46864273 eV
energy without entropy = 82530.45704561 energy(sigma->0) = 82530.46477702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1531
CMBJ = 1.4439
SETDIJ: cpu time 11.2011: real time 11.1999
TRIAL : cpu time 2768.4467: real time 2768.0183
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 790.5716: real time 790.4675
--------------------------------------------
LOOP: cpu time 3571.4018: real time 3570.8678
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4214265E-02 (-0.3624972E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30693323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74217299
PAW double counting = 136799.68463487 -68314.25843178
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5828.49776274
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46442846 eV
energy without entropy = 82530.45283042 energy(sigma->0) = 82530.46056245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
POTLOK: cpu time 1.1621: real time 1.1619
CMBJ = 1.4439
SETDIJ: cpu time 11.2758: real time 11.2748
TRIAL : cpu time 2773.1122: real time 2772.7353
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 791.0233: real time 790.9118
--------------------------------------------
LOOP: cpu time 3576.6023: real time 3576.1126
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5302111E-02 (-0.3618064E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.49730228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74859401
PAW double counting = 136799.63186472 -68314.19202115
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -5826.32215400
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46973057 eV
energy without entropy = 82530.45813345 energy(sigma->0) = 82530.46586486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
POTLOK: cpu time 1.1590: real time 1.1588
CMBJ = 1.4439
SETDIJ: cpu time 11.2886: real time 11.2875
TRIAL : cpu time 2771.6590: real time 2771.2655
CORREC: cpu time 0.0288: real time 0.0287
CHARGE: cpu time 789.9577: real time 789.8364
--------------------------------------------
LOOP: cpu time 3574.0933: real time 3573.5772
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4348990E-02 (-0.3627882E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082779 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30841077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74223731
PAW double counting = 136799.49259790 -68314.06513957
entropy T*S EENTRO = 0.01159806
eigenvalues EBANDS = -5828.49665164
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46538158 eV
energy without entropy = 82530.45378352 energy(sigma->0) = 82530.46151556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1539
CMBJ = 1.4439
SETDIJ: cpu time 11.2026: real time 11.2014
TRIAL : cpu time 2767.7740: real time 2767.3246
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 791.9011: real time 791.7770
--------------------------------------------
LOOP: cpu time 3572.0603: real time 3571.4852
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5219495E-02 (-0.3621069E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080144 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.49869212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74862826
PAW double counting = 136799.44697394 -68314.00575086
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -5826.32130743
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47060108 eV
energy without entropy = 82530.45900395 energy(sigma->0) = 82530.46673537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
POTLOK: cpu time 1.1629: real time 1.1627
CMBJ = 1.4439
SETDIJ: cpu time 11.2943: real time 11.2933
TRIAL : cpu time 2778.0537: real time 2777.6607
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 790.6091: real time 790.4820
--------------------------------------------
LOOP: cpu time 3581.1490: real time 3580.6278
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4098269E-02 (-0.3631101E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082860 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.31036759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74216994
PAW double counting = 136799.30668092 -68313.87775078
entropy T*S EENTRO = 0.01159808
eigenvalues EBANDS = -5828.49497804
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46650281 eV
energy without entropy = 82530.45490473 energy(sigma->0) = 82530.46263678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
POTLOK: cpu time 1.1627: real time 1.1625
CMBJ = 1.4439
SETDIJ: cpu time 11.2899: real time 11.2889
TRIAL : cpu time 2765.6620: real time 2765.1548
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 785.9027: real time 785.7573
--------------------------------------------
LOOP: cpu time 3564.0462: real time 3563.3923
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5427522E-02 (-0.3624603E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080294 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.50122244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74852649
PAW double counting = 136799.26883263 -68313.82598479
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -5826.31897087
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47193033 eV
energy without entropy = 82530.46033319 energy(sigma->0) = 82530.46806462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1543
CMBJ = 1.4439
SETDIJ: cpu time 11.2036: real time 11.2022
TRIAL : cpu time 2765.3920: real time 2764.8782
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 792.6037: real time 792.5009
--------------------------------------------
LOOP: cpu time 3570.3814: real time 3569.7632
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3550231E-02 (-0.3634969E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082991 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.31423227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74200239
PAW double counting = 136799.13354928 -68313.70269111
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -5828.49099656
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46838010 eV
energy without entropy = 82530.45678201 energy(sigma->0) = 82530.46451407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
POTLOK: cpu time 1.1600: real time 1.1599
CMBJ = 1.4439
SETDIJ: cpu time 11.2887: real time 11.2877
TRIAL : cpu time 2768.4496: real time 2768.0452
CORREC: cpu time 0.0287: real time 0.0286
CHARGE: cpu time 785.6651: real time 785.5123
--------------------------------------------
LOOP: cpu time 3566.5923: real time 3566.0340
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5140545E-02 (-0.3628307E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.50472202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74809788
PAW double counting = 136799.09461205 -68313.64978404
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -5826.31543255
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47352064 eV
energy without entropy = 82530.46192349 energy(sigma->0) = 82530.46965492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
POTLOK: cpu time 1.1517: real time 1.1515
CMBJ = 1.4439
SETDIJ: cpu time 11.1794: real time 11.1781
TRIAL : cpu time 2769.7379: real time 2769.3420
CORREC: cpu time 0.0279: real time 0.0279
CHARGE: cpu time 793.3231: real time 793.2050
--------------------------------------------
LOOP: cpu time 3575.4203: real time 3574.9047
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3030014E-02 (-0.3639086E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083201 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.31897210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74153552
PAW double counting = 136798.96597038 -68313.53274096
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -5828.48605060
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47049063 eV
energy without entropy = 82530.45889253 energy(sigma->0) = 82530.46662460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
POTLOK: cpu time 1.1626: real time 1.1624
CMBJ = 1.4439
SETDIJ: cpu time 11.3016: real time 11.3006
TRIAL : cpu time 2775.6254: real time 2775.1930
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 788.9390: real time 788.7900
--------------------------------------------
LOOP: cpu time 3577.0572: real time 3576.4744
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4978813E-02 (-0.3632489E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080756 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.50911228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74736924
PAW double counting = 136798.92594630 -68313.47877040
entropy T*S EENTRO = 0.01159719
eigenvalues EBANDS = -5826.31071275
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47546944 eV
energy without entropy = 82530.46387225 energy(sigma->0) = 82530.47160371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
POTLOK: cpu time 1.1613: real time 1.1612
CMBJ = 1.4439
SETDIJ: cpu time 11.2892: real time 11.2882
TRIAL : cpu time 2776.6209: real time 2776.2636
CORREC: cpu time 0.0284: real time 0.0283
CHARGE: cpu time 793.0925: real time 792.9847
--------------------------------------------
LOOP: cpu time 3582.1925: real time 3581.7262
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3089194E-02 (-0.3643311E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.32355436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74062014
PAW double counting = 136798.81020215 -68313.37444837
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -5828.48118772
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47238025 eV
energy without entropy = 82530.46078214 energy(sigma->0) = 82530.46851421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
POTLOK: cpu time 1.1607: real time 1.1606
CMBJ = 1.4439
SETDIJ: cpu time 11.2810: real time 11.2799
TRIAL : cpu time 2771.3462: real time 2770.9417
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 787.5747: real time 787.4577
--------------------------------------------
LOOP: cpu time 3571.3917: real time 3570.8690
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5075325E-02 (-0.3636930E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081069 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.51371504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74637991
PAW double counting = 136798.77105552 -68313.32127882
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -5826.30573533
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47745557 eV
energy without entropy = 82530.46585836 energy(sigma->0) = 82530.47358984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
POTLOK: cpu time 1.1628: real time 1.1627
CMBJ = 1.4439
SETDIJ: cpu time 11.2874: real time 11.2862
TRIAL : cpu time 2777.4756: real time 2777.1162
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 790.4360: real time 790.3277
--------------------------------------------
LOOP: cpu time 3580.3908: real time 3579.9217
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2709533E-02 (-0.3647976E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.32920754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73958159
PAW double counting = 136798.65474792 -68313.21609071
entropy T*S EENTRO = 0.01159812
eigenvalues EBANDS = -5828.47503365
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47474604 eV
energy without entropy = 82530.46314792 energy(sigma->0) = 82530.47088000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
POTLOK: cpu time 1.1618: real time 1.1617
CMBJ = 1.4439
SETDIJ: cpu time 11.2785: real time 11.2774
TRIAL : cpu time 2769.5994: real time 2769.1443
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 789.3307: real time 789.1810
--------------------------------------------
LOOP: cpu time 3571.3993: real time 3570.7932
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4805629E-02 (-0.3641605E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081387 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.51881869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74505961
PAW double counting = 136798.62357305 -68313.17090655
entropy T*S EENTRO = 0.01159724
eigenvalues EBANDS = -5826.30010511
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47955167 eV
energy without entropy = 82530.46795443 energy(sigma->0) = 82530.47568592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2011: real time 11.1998
TRIAL : cpu time 2768.2176: real time 2767.7695
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 790.0985: real time 789.9675
--------------------------------------------
LOOP: cpu time 3570.7000: real time 3570.1193
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2870909E-02 (-0.3652584E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.33425254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73801302
PAW double counting = 136798.51418452 -68313.07246405
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -5828.46954865
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47668076 eV
energy without entropy = 82530.46508262 energy(sigma->0) = 82530.47281471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
POTLOK: cpu time 1.1631: real time 1.1629
CMBJ = 1.4439
SETDIJ: cpu time 11.2884: real time 11.2872
TRIAL : cpu time 2776.5037: real time 2776.1455
CORREC: cpu time 0.0289: real time 0.0288
CHARGE: cpu time 792.1816: real time 792.0796
--------------------------------------------
LOOP: cpu time 3581.1658: real time 3580.7042
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4594101E-02 (-0.3646231E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081794 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.52340151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74336589
PAW double counting = 136798.48117883 -68313.02542047
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -5826.29519723
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48127486 eV
energy without entropy = 82530.46967760 energy(sigma->0) = 82530.47740911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
POTLOK: cpu time 1.1618: real time 1.1617
CMBJ = 1.4439
SETDIJ: cpu time 11.2946: real time 11.2938
TRIAL : cpu time 2777.9208: real time 2777.5750
CORREC: cpu time 0.0279: real time 0.0279
CHARGE: cpu time 787.6681: real time 787.5466
--------------------------------------------
LOOP: cpu time 3578.0734: real time 3577.6052
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2264749E-02 (-0.3657561E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.34026857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73637109
PAW double counting = 136798.36791614 -68312.92272734
entropy T*S EENTRO = 0.01159816
eigenvalues EBANDS = -5828.46302970
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47901011 eV
energy without entropy = 82530.46741195 energy(sigma->0) = 82530.47514406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
POTLOK: cpu time 1.1623: real time 1.1621
CMBJ = 1.4439
SETDIJ: cpu time 11.2901: real time 11.2890
TRIAL : cpu time 2771.1381: real time 2770.7318
CORREC: cpu time 0.0291: real time 0.0291
CHARGE: cpu time 790.5406: real time 790.4185
--------------------------------------------
LOOP: cpu time 3574.1604: real time 3573.6307
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4203561E-02 (-0.3651058E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.52882190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74139017
PAW double counting = 136798.33927956 -68312.88007391
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -5826.28930965
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48321367 eV
energy without entropy = 82530.47161639 energy(sigma->0) = 82530.47934791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
POTLOK: cpu time 1.1614: real time 1.1612
CMBJ = 1.4439
SETDIJ: cpu time 11.2882: real time 11.2872
TRIAL : cpu time 2776.8162: real time 2776.4503
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 790.3040: real time 790.1776
--------------------------------------------
LOOP: cpu time 3579.5983: real time 3579.1054
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1600901E-02 (-0.3662726E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084912 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.34736576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73444600
PAW double counting = 136798.23196171 -68312.78278791
entropy T*S EENTRO = 0.01159818
eigenvalues EBANDS = -5828.45538978
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48161277 eV
energy without entropy = 82530.47001459 energy(sigma->0) = 82530.47774671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
POTLOK: cpu time 1.1622: real time 1.1620
CMBJ = 1.4439
SETDIJ: cpu time 11.2877: real time 11.2865
TRIAL : cpu time 2776.7868: real time 2776.3971
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 791.9513: real time 791.8245
--------------------------------------------
LOOP: cpu time 3581.2172: real time 3580.6993
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3889188E-02 (-0.3656210E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082883 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.53539564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73908062
PAW double counting = 136798.19106642 -68312.72791510
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -5826.28208375
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48550196 eV
energy without entropy = 82530.47390466 energy(sigma->0) = 82530.48163619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
POTLOK: cpu time 1.1611: real time 1.1609
CMBJ = 1.4439
SETDIJ: cpu time 11.2833: real time 11.2823
TRIAL : cpu time 2767.6793: real time 2767.1860
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 787.6123: real time 787.4799
--------------------------------------------
LOOP: cpu time 3567.7649: real time 3567.1380
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1201192E-02 (-0.3668085E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.35520446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73207096
PAW double counting = 136798.08649633 -68312.63291611
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.44689448
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48430077 eV
energy without entropy = 82530.47270257 energy(sigma->0) = 82530.48043470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
POTLOK: cpu time 1.1625: real time 1.1623
CMBJ = 1.4439
SETDIJ: cpu time 11.2904: real time 11.2893
TRIAL : cpu time 2773.0264: real time 2772.6172
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 791.4309: real time 791.3070
--------------------------------------------
LOOP: cpu time 3576.9391: real time 3576.4047
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4349097E-02 (-0.3661911E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.54436312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73666480
PAW double counting = 136798.04745561 -68312.57961351
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5826.27224336
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48864987 eV
energy without entropy = 82530.47705255 energy(sigma->0) = 82530.48478409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
POTLOK: cpu time 1.1610: real time 1.1608
CMBJ = 1.4439
SETDIJ: cpu time 11.2866: real time 11.2855
TRIAL : cpu time 2777.7260: real time 2777.3366
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 790.8399: real time 790.7179
--------------------------------------------
LOOP: cpu time 3581.0421: real time 3580.5294
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1276547E-02 (-0.3673725E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086185 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.36431371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72922418
PAW double counting = 136797.94629167 -68312.48780193
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.43677543
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48737332 eV
energy without entropy = 82530.47577511 energy(sigma->0) = 82530.48350725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
POTLOK: cpu time 1.1617: real time 1.1615
CMBJ = 1.4439
SETDIJ: cpu time 11.2889: real time 11.2878
TRIAL : cpu time 2775.3299: real time 2774.9662
CORREC: cpu time 0.0292: real time 0.0292
CHARGE: cpu time 786.1128: real time 785.9568
--------------------------------------------
LOOP: cpu time 3573.9227: real time 3573.4018
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3608341E-02 (-0.3667352E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084235 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.55219616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73350192
PAW double counting = 136797.91166042 -68312.43889736
entropy T*S EENTRO = 0.01159734
eigenvalues EBANDS = -5826.26383660
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49098166 eV
energy without entropy = 82530.47938432 energy(sigma->0) = 82530.48711588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2055: real time 11.2041
TRIAL : cpu time 2765.2547: real time 2764.7312
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 792.7833: real time 792.6739
--------------------------------------------
LOOP: cpu time 3570.4266: real time 3569.7921
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9280719E-03 (-0.3679436E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086894 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.37286771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72584600
PAW double counting = 136797.81411084 -68312.35037471
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.42740940
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49005359 eV
energy without entropy = 82530.47845536 energy(sigma->0) = 82530.48618751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1613
CMBJ = 1.4439
SETDIJ: cpu time 11.2923: real time 11.2912
TRIAL : cpu time 2775.9297: real time 2775.5035
CORREC: cpu time 0.0284: real time 0.0284
CHARGE: cpu time 790.4572: real time 790.3389
--------------------------------------------
LOOP: cpu time 3578.8693: real time 3578.3235
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3460761E-02 (-0.3673008E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084984 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.56066537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72997547
PAW double counting = 136797.78641376 -68312.30833948
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5826.25461948
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49351435 eV
energy without entropy = 82530.48191698 energy(sigma->0) = 82530.48964856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
POTLOK: cpu time 1.1598: real time 1.1597
CMBJ = 1.4439
SETDIJ: cpu time 11.1703: real time 11.1692
TRIAL : cpu time 2762.0438: real time 2761.4674
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 791.8757: real time 791.7153
--------------------------------------------
LOOP: cpu time 3566.2783: real time 3565.5404
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9079918E-03 (-0.3685268E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087636 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.38169481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72201574
PAW double counting = 136797.70258160 -68312.23328568
entropy T*S EENTRO = 0.01159823
eigenvalues EBANDS = -5828.41775908
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49260636 eV
energy without entropy = 82530.48100813 energy(sigma->0) = 82530.48874028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
POTLOK: cpu time 1.1522: real time 1.1520
CMBJ = 1.4439
SETDIJ: cpu time 11.1693: real time 11.1679
TRIAL : cpu time 2762.3320: real time 2761.7906
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 789.2847: real time 789.1478
--------------------------------------------
LOOP: cpu time 3563.9659: real time 3563.2860
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3085146E-02 (-0.3678709E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085749 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.56877345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72591722
PAW double counting = 136797.67214905 -68312.18854352
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -5826.24580725
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49569150 eV
energy without entropy = 82530.48409413 energy(sigma->0) = 82530.49182571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
POTLOK: cpu time 1.1602: real time 1.1601
CMBJ = 1.4439
SETDIJ: cpu time 11.2644: real time 11.2633
TRIAL : cpu time 2773.1503: real time 2772.7948
CORREC: cpu time 0.0293: real time 0.0292
CHARGE: cpu time 792.9416: real time 792.8397
--------------------------------------------
LOOP: cpu time 3578.5460: real time 3578.0881
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1045520E-02 (-0.3690940E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.38972249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71769456
PAW double counting = 136797.59529216 -68312.12030439
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.40906247
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49464598 eV
energy without entropy = 82530.48304776 energy(sigma->0) = 82530.49077991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
POTLOK: cpu time 1.1614: real time 1.1612
CMBJ = 1.4439
SETDIJ: cpu time 11.2740: real time 11.2732
TRIAL : cpu time 2774.2551: real time 2773.8316
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 789.8506: real time 789.7260
--------------------------------------------
LOOP: cpu time 3576.5700: real time 3576.0209
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3115746E-02 (-0.3684345E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6086546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.57688976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72156287
PAW double counting = 136797.56712045 -68312.07771254
entropy T*S EENTRO = 0.01159740
eigenvalues EBANDS = -5826.23706874
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49776173 eV
energy without entropy = 82530.48616433 energy(sigma->0) = 82530.49389593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
POTLOK: cpu time 1.1616: real time 1.1614
CMBJ = 1.4439
SETDIJ: cpu time 11.2736: real time 11.2725
TRIAL : cpu time 2777.7640: real time 2777.4089
CORREC: cpu time 0.0293: real time 0.0292
CHARGE: cpu time 792.9912: real time 792.8773
--------------------------------------------
LOOP: cpu time 3583.2199: real time 3582.7496
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1169902E-02 (-0.3696586E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.39782607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71303008
PAW double counting = 136797.50027053 -68312.01938419
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.40024714
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49659183 eV
energy without entropy = 82530.48499361 energy(sigma->0) = 82530.49272575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
POTLOK: cpu time 1.1613: real time 1.1611
CMBJ = 1.4439
SETDIJ: cpu time 11.2855: real time 11.2844
TRIAL : cpu time 2776.4755: real time 2776.1005
CORREC: cpu time 0.0277: real time 0.0277
CHARGE: cpu time 786.9886: real time 786.8753
--------------------------------------------
LOOP: cpu time 3575.9388: real time 3575.4492
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3076359E-02 (-0.3690033E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087402 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.58496606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71689267
PAW double counting = 136797.47687567 -68311.98152453
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5826.22835902
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49966819 eV
energy without entropy = 82530.48807079 energy(sigma->0) = 82530.49580239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
POTLOK: cpu time 1.1601: real time 1.1600
CMBJ = 1.4439
SETDIJ: cpu time 11.2816: real time 11.2806
TRIAL : cpu time 2769.2349: real time 2768.8198
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 789.4220: real time 789.2812
--------------------------------------------
LOOP: cpu time 3571.1271: real time 3570.5700
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8993910E-03 (-0.3702295E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6090143 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.40657577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70823178
PAW double counting = 136797.41054265 -68311.92353783
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.39064065
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49876879 eV
energy without entropy = 82530.48717059 energy(sigma->0) = 82530.49490273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
POTLOK: cpu time 1.1521: real time 1.1522
CMBJ = 1.4439
SETDIJ: cpu time 11.2124: real time 11.2112
TRIAL : cpu time 2766.2543: real time 2765.7617
CORREC: cpu time 0.0270: real time 0.0269
CHARGE: cpu time 790.0821: real time 789.9772
--------------------------------------------
LOOP: cpu time 3568.7281: real time 3568.1294
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3302959E-02 (-0.3695686E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.59448193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71217920
PAW double counting = 136797.39260811 -68311.89101636
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5826.21796670
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50207175 eV
energy without entropy = 82530.49047437 energy(sigma->0) = 82530.49820596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
POTLOK: cpu time 1.1627: real time 1.1626
CMBJ = 1.4439
SETDIJ: cpu time 11.2883: real time 11.2874
TRIAL : cpu time 2772.4757: real time 2772.0850
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 791.7329: real time 791.5804
--------------------------------------------
LOOP: cpu time 3576.6878: real time 3576.1434
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3304895E-03 (-0.3708370E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6091039 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.41755378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70346711
PAW double counting = 136797.33282708 -68311.83927878
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.37846898
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50174126 eV
energy without entropy = 82530.49014305 energy(sigma->0) = 82530.49787519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
POTLOK: cpu time 1.1541: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2065: real time 11.2051
TRIAL : cpu time 2768.8740: real time 2768.4668
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 785.8844: real time 785.7230
--------------------------------------------
LOOP: cpu time 3567.1482: real time 3566.5780
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2756755E-02 (-0.3701273E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6089264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.60453599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70712902
PAW double counting = 136797.32271686 -68311.81472976
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -5826.20683155
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50449802 eV
energy without entropy = 82530.49290064 energy(sigma->0) = 82530.50063223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
POTLOK: cpu time 1.1549: real time 1.1546
CMBJ = 1.4439
SETDIJ: cpu time 11.2100: real time 11.2086
TRIAL : cpu time 2769.8297: real time 2769.4261
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 792.5305: real time 792.4135
--------------------------------------------
LOOP: cpu time 3574.7540: real time 3574.2318
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9788273E-03 (-0.3713460E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.42638993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69812759
PAW double counting = 136797.27635045 -68311.77645602
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.36886151
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50351919 eV
energy without entropy = 82530.49192099 energy(sigma->0) = 82530.49965312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
POTLOK: cpu time 1.1607: real time 1.1606
CMBJ = 1.4439
SETDIJ: cpu time 11.2895: real time 11.2884
TRIAL : cpu time 2774.6788: real time 2774.3298
CORREC: cpu time 0.0292: real time 0.0292
CHARGE: cpu time 787.4418: real time 787.3269
--------------------------------------------
LOOP: cpu time 3574.6003: real time 3574.1351
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3547368E-02 (-0.3706906E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6090173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.61465111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70210373
PAW double counting = 136797.25922451 -68311.74470879
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5826.19565122
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50706656 eV
energy without entropy = 82530.49546919 energy(sigma->0) = 82530.50320077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
POTLOK: cpu time 1.1623: real time 1.1621
CMBJ = 1.4439
SETDIJ: cpu time 11.2918: real time 11.2909
TRIAL : cpu time 2769.4043: real time 2769.0530
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 791.8573: real time 791.7020
--------------------------------------------
LOOP: cpu time 3573.7446: real time 3573.2370
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1062882E-02 (-0.3718871E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.43646748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69293239
PAW double counting = 136797.22064510 -68311.71438887
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.35746606
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50600368 eV
energy without entropy = 82530.49440548 energy(sigma->0) = 82530.50213761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1530
CMBJ = 1.4439
SETDIJ: cpu time 11.1958: real time 11.1944
TRIAL : cpu time 2766.5451: real time 2766.0272
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 786.7165: real time 786.5572
--------------------------------------------
LOOP: cpu time 3565.6396: real time 3564.9608
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2932419E-02 (-0.3711853E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.62362738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69685336
PAW double counting = 136797.21601685 -68311.69527582
entropy T*S EENTRO = 0.01159736
eigenvalues EBANDS = -5826.18578032
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50893610 eV
energy without entropy = 82530.49733873 energy(sigma->0) = 82530.50507031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1545
CMBJ = 1.4439
SETDIJ: cpu time 11.1944: real time 11.1931
TRIAL : cpu time 2773.5812: real time 2773.1781
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 792.7233: real time 792.5816
--------------------------------------------
LOOP: cpu time 3578.6826: real time 3578.1363
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1097609E-02 (-0.3723593E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093893 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.44498591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68761621
PAW double counting = 136797.17969896 -68311.66735522
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.34788414
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50783849 eV
energy without entropy = 82530.49624030 energy(sigma->0) = 82530.50397243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
POTLOK: cpu time 1.1496: real time 1.1494
CMBJ = 1.4439
SETDIJ: cpu time 11.2130: real time 11.2116
TRIAL : cpu time 2765.4620: real time 2764.9355
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 788.0048: real time 787.8405
--------------------------------------------
LOOP: cpu time 3565.8585: real time 3565.1662
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3460947E-02 (-0.3716811E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.63319942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69189676
PAW double counting = 136797.17855639 -68311.65160310
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -5826.17510062
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51129943 eV
energy without entropy = 82530.49970208 energy(sigma->0) = 82530.50743365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
POTLOK: cpu time 1.1557: real time 1.1555
CMBJ = 1.4439
SETDIJ: cpu time 11.2370: real time 11.2357
TRIAL : cpu time 2760.2562: real time 2759.7253
CORREC: cpu time 0.0288: real time 0.0295
CHARGE: cpu time 791.4115: real time 791.2509
--------------------------------------------
LOOP: cpu time 3564.0895: real time 3563.3971
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1086690E-02 (-0.3728644E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6094697 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.45447031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68251247
PAW double counting = 136797.14560459 -68311.62729417
entropy T*S EENTRO = 0.01159817
eigenvalues EBANDS = -5828.33688842
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51021274 eV
energy without entropy = 82530.49861457 energy(sigma->0) = 82530.50634669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
POTLOK: cpu time 1.1597: real time 1.1595
CMBJ = 1.4439
SETDIJ: cpu time 11.2904: real time 11.2891
TRIAL : cpu time 2770.3607: real time 2769.8629
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 789.8617: real time 789.7092
--------------------------------------------
LOOP: cpu time 3572.7007: real time 3572.0489
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2363425E-02 (-0.3721131E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6092687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.64036677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68658573
PAW double counting = 136797.15643471 -68311.62390052
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -5826.16692637
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51257617 eV
energy without entropy = 82530.50097882 energy(sigma->0) = 82530.50871039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
POTLOK: cpu time 1.1626: real time 1.1623
CMBJ = 1.4439
SETDIJ: cpu time 11.2944: real time 11.2931
TRIAL : cpu time 2778.7716: real time 2778.2719
CORREC: cpu time 0.0276: real time 0.0276
CHARGE: cpu time 792.3409: real time 792.1826
--------------------------------------------
LOOP: cpu time 3583.5974: real time 3582.9378
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1760109E-02 (-0.3732580E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6095427 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.45964649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67711503
PAW double counting = 136797.12679193 -68311.60330613
entropy T*S EENTRO = 0.01159815
eigenvalues EBANDS = -5828.33088686
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51081606 eV
energy without entropy = 82530.49921791 energy(sigma->0) = 82530.50695001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
POTLOK: cpu time 1.1620: real time 1.1617
CMBJ = 1.4439
SETDIJ: cpu time 11.2948: real time 11.2934
TRIAL : cpu time 2763.8482: real time 2763.3736
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 789.7538: real time 789.6097
--------------------------------------------
LOOP: cpu time 3566.0879: real time 3565.4676
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2357765E-02 (-0.3724983E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093359 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.64505601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68148842
PAW double counting = 136797.14214366 -68311.60466913
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -5826.16148250
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51317383 eV
energy without entropy = 82530.50157648 energy(sigma->0) = 82530.50930804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
POTLOK: cpu time 1.1622: real time 1.1619
CMBJ = 1.4439
SETDIJ: cpu time 11.2738: real time 11.2726
TRIAL : cpu time 2768.9451: real time 2768.4564
CORREC: cpu time 0.0266: real time 0.0266
CHARGE: cpu time 790.4216: real time 790.2680
--------------------------------------------
LOOP: cpu time 3571.8296: real time 3571.1858
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1736363E-02 (-0.3736472E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6096036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.46411779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67218355
PAW double counting = 136797.11778196 -68311.58970605
entropy T*S EENTRO = 0.01159812
eigenvalues EBANDS = -5828.32545280
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51143746 eV
energy without entropy = 82530.49983934 energy(sigma->0) = 82530.50757142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
POTLOK: cpu time 1.1606: real time 1.1603
CMBJ = 1.4439
SETDIJ: cpu time 11.2820: real time 11.2807
TRIAL : cpu time 2780.1801: real time 2779.6635
CORREC: cpu time 0.0280: real time 0.0280
CHARGE: cpu time 791.8552: real time 791.7031
--------------------------------------------
LOOP: cpu time 3584.5061: real time 3583.8358
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1810127E-02 (-0.3728423E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.64810337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67661954
PAW double counting = 136797.14135984 -68311.59972740
entropy T*S EENTRO = 0.01159734
eigenvalues EBANDS = -5826.15765038
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51324759 eV
energy without entropy = 82530.50165025 energy(sigma->0) = 82530.50938181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
POTLOK: cpu time 1.1619: real time 1.1617
CMBJ = 1.4439
SETDIJ: cpu time 11.2855: real time 11.2841
TRIAL : cpu time 2779.8313: real time 2779.3482
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 787.6853: real time 787.5434
--------------------------------------------
LOOP: cpu time 3579.9932: real time 3579.3666
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1567186E-02 (-0.3739910E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6096673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.46724654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66762257
PAW double counting = 136797.11712357 -68311.58506207
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -5828.32150570
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51168040 eV
energy without entropy = 82530.50008230 energy(sigma->0) = 82530.50781437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
POTLOK: cpu time 1.1632: real time 1.1630
CMBJ = 1.4439
SETDIJ: cpu time 11.2905: real time 11.2894
TRIAL : cpu time 2772.7506: real time 2772.2328
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 790.5290: real time 790.3853
--------------------------------------------
LOOP: cpu time 3575.7618: real time 3575.0990
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2385143E-02 (-0.3732077E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6094661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.65232772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67236428
PAW double counting = 136797.14639511 -68311.60082196
entropy T*S EENTRO = 0.01159734
eigenvalues EBANDS = -5826.15229349
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51406555 eV
energy without entropy = 82530.50246821 energy(sigma->0) = 82530.51019977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
POTLOK: cpu time 1.1608: real time 1.1606
CMBJ = 1.4439
SETDIJ: cpu time 11.2926: real time 11.2914
TRIAL : cpu time 2770.7126: real time 2770.2301
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 787.5609: real time 787.4189
--------------------------------------------
LOOP: cpu time 3570.7559: real time 3570.1300
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7489529E-03 (-0.3744010E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6097264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.47340440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66374742
PAW double counting = 136797.11876212 -68311.58267029
entropy T*S EENTRO = 0.01159808
eigenvalues EBANDS = -5828.31386682
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51331659 eV
energy without entropy = 82530.50171852 energy(sigma->0) = 82530.50945057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
POTLOK: cpu time 1.1633: real time 1.1631
CMBJ = 1.4439
SETDIJ: cpu time 11.3034: real time 11.3021
TRIAL : cpu time 2778.1954: real time 2777.7058
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 790.7182: real time 790.5648
--------------------------------------------
LOOP: cpu time 3581.4094: real time 3580.7648
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1884252E-02 (-0.3735693E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6095261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.65760946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66825368
PAW double counting = 136797.15305768 -68311.60376224
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -5826.14548813
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51520084 eV
energy without entropy = 82530.50360351 energy(sigma->0) = 82530.51133507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
POTLOK: cpu time 1.1627: real time 1.1625
CMBJ = 1.4439
SETDIJ: cpu time 11.3102: real time 11.3091
TRIAL : cpu time 2775.6259: real time 2775.1629
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 792.6918: real time 792.5504
--------------------------------------------
LOOP: cpu time 3580.8190: real time 3580.2132
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1077413E-02 (-0.3747256E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6097915 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.47814839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65975131
PAW double counting = 136797.13311646 -68311.59339941
entropy T*S EENTRO = 0.01159806
eigenvalues EBANDS = -5828.30794510
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51412343 eV
energy without entropy = 82530.50252537 energy(sigma->0) = 82530.51025741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
POTLOK: cpu time 1.1580: real time 1.1578
CMBJ = 1.4439
SETDIJ: cpu time 11.2381: real time 11.2371
TRIAL : cpu time 2763.8001: real time 2763.3291
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 791.6052: real time 791.4489
--------------------------------------------
LOOP: cpu time 3567.8303: real time 3567.2018
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2648866E-02 (-0.3739400E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6095881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.66351934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66453696
PAW double counting = 136797.16583455 -68311.61285547
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5826.13797369
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51677230 eV
energy without entropy = 82530.50517497 energy(sigma->0) = 82530.51290652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
POTLOK: cpu time 1.1637: real time 1.1635
CMBJ = 1.4439
SETDIJ: cpu time 11.2812: real time 11.2799
TRIAL : cpu time 2776.5960: real time 2776.0825
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 787.8656: real time 787.7090
--------------------------------------------
LOOP: cpu time 3576.9353: real time 3576.2636
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7740235E-03 (-0.3751033E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098412 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.48474096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65621300
PAW double counting = 136797.14277474 -68311.59948188
entropy T*S EENTRO = 0.01159805
eigenvalues EBANDS = -5828.29951518
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51599827 eV
energy without entropy = 82530.50440023 energy(sigma->0) = 82530.51213226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
POTLOK: cpu time 1.1628: real time 1.1625
CMBJ = 1.4439
SETDIJ: cpu time 11.2781: real time 11.2767
TRIAL : cpu time 2776.9102: real time 2776.4083
CORREC: cpu time 0.0263: real time 0.0263
CHARGE: cpu time 788.0853: real time 787.9312
--------------------------------------------
LOOP: cpu time 3577.4629: real time 3576.8053
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1645776E-02 (-0.3742501E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6096370 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.66802315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66077958
PAW double counting = 136797.18816699 -68311.63202763
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5826.13200101
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51764405 eV
energy without entropy = 82530.50604674 energy(sigma->0) = 82530.51377828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
POTLOK: cpu time 1.1633: real time 1.1631
CMBJ = 1.4439
SETDIJ: cpu time 11.2858: real time 11.2845
TRIAL : cpu time 2780.1029: real time 2779.5741
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 792.5406: real time 792.3841
--------------------------------------------
LOOP: cpu time 3585.1217: real time 3584.4350
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1065975E-02 (-0.3753703E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.48844368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65260670
PAW double counting = 136797.16532012 -68311.61905642
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5828.29459719
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51657807 eV
energy without entropy = 82530.50498004 energy(sigma->0) = 82530.51271206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
POTLOK: cpu time 1.1598: real time 1.1596
CMBJ = 1.4439
SETDIJ: cpu time 11.2694: real time 11.2679
TRIAL : cpu time 2779.5298: real time 2779.0189
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 789.8174: real time 789.6588
--------------------------------------------
LOOP: cpu time 3581.8051: real time 3581.1339
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1903930E-02 (-0.3745303E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6096913 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.67164713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65743992
PAW double counting = 136797.21028489 -68311.65135919
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -5826.12698575
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51848201 eV
energy without entropy = 82530.50688471 energy(sigma->0) = 82530.51461624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
POTLOK: cpu time 1.1618: real time 1.1616
CMBJ = 1.4439
SETDIJ: cpu time 11.2721: real time 11.2707
TRIAL : cpu time 2778.1939: real time 2777.6747
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 792.4004: real time 792.2385
--------------------------------------------
LOOP: cpu time 3583.0574: real time 3582.3748
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2557180E-04 (-0.3757061E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6099328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.49420319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64974599
PAW double counting = 136797.18140639 -68311.63216623
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5828.28707507
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51845643 eV
energy without entropy = 82530.50685839 energy(sigma->0) = 82530.51459042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
POTLOK: cpu time 1.1615: real time 1.1613
CMBJ = 1.4439
SETDIJ: cpu time 11.2932: real time 11.2918
TRIAL : cpu time 2927.9360: real time 2927.4581
CORREC: cpu time 0.0300: real time 0.0299
CHARGE: cpu time 761.8692: real time 761.7153
--------------------------------------------
LOOP: cpu time 3702.2901: real time 3701.6567
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1416187E-02 (-0.3748176E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6097320 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.67655765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65443054
PAW double counting = 136797.23731179 -68311.67573511
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -5826.12032622
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51987262 eV
energy without entropy = 82530.50827534 energy(sigma->0) = 82530.51600686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
POTLOK: cpu time 1.2192: real time 1.2189
CMBJ = 1.4439
SETDIJ: cpu time 11.8750: real time 11.8725
TRIAL : cpu time 3013.4183: real time 3012.9162
CORREC: cpu time 0.0295: real time 0.0294
CHARGE: cpu time 766.8718: real time 766.7129
--------------------------------------------
LOOP: cpu time 3793.4141: real time 3792.7503
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6260576E-03 (-0.3759343E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6099838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.49803252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64678335
PAW double counting = 136797.21791840 -68311.66625673
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5828.28191445
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51924656 eV
energy without entropy = 82530.50764853 energy(sigma->0) = 82530.51538055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
POTLOK: cpu time 1.2201: real time 1.2198
CMBJ = 1.4439
SETDIJ: cpu time 11.7839: real time 11.7815
TRIAL : cpu time 2928.5991: real time 2928.1051
CORREC: cpu time 0.0300: real time 0.0300
CHARGE: cpu time 757.7712: real time 757.6224
--------------------------------------------
LOOP: cpu time 3699.4046: real time 3698.7592
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2357955E-02 (-0.3751034E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6097858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.68187176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65190391
PAW double counting = 136797.26291917 -68311.69874037
entropy T*S EENTRO = 0.01159727
eigenvalues EBANDS = -5826.11335570
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52160452 eV
energy without entropy = 82530.51000725 energy(sigma->0) = 82530.51773876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
POTLOK: cpu time 1.2276: real time 1.2273
CMBJ = 1.4439
SETDIJ: cpu time 11.8174: real time 11.8152
TRIAL : cpu time 3006.2926: real time 3005.7741
CORREC: cpu time 0.0295: real time 0.0295
CHARGE: cpu time 761.7409: real time 761.5837
--------------------------------------------
LOOP: cpu time 3781.1083: real time 3780.4301
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5448231E-03 (-0.3762857E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6100248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.50574871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64457717
PAW double counting = 136797.22622628 -68311.67176053
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5828.27189337
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52214934 eV
energy without entropy = 82530.51055131 energy(sigma->0) = 82530.51828333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
POTLOK: cpu time 1.2191: real time 1.2189
CMBJ = 1.4439
SETDIJ: cpu time 11.8266: real time 11.8240
TRIAL : cpu time 3002.7034: real time 3002.2262
CORREC: cpu time 0.0300: real time 0.0300
CHARGE: cpu time 761.4008: real time 761.2410
--------------------------------------------
LOOP: cpu time 3777.1802: real time 3776.5404
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1449312E-02 (-0.3753829E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.68839164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64937181
PAW double counting = 136797.29483165 -68311.72810044
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -5826.10486200
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52359865 eV
energy without entropy = 82530.51200139 energy(sigma->0) = 82530.51973290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
POTLOK: cpu time 1.2206: real time 1.2203
CMBJ = 1.4439
SETDIJ: cpu time 11.8196: real time 11.8170
TRIAL : cpu time 2994.1314: real time 2993.6320
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 790.3122: real time 790.1652
--------------------------------------------
LOOP: cpu time 3797.5127: real time 3796.8634
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5663259E-03 (-0.3764901E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6100638 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.50971106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64184250
PAW double counting = 136797.26822763 -68311.71164711
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5828.26642812
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52303233 eV
energy without entropy = 82530.51143429 energy(sigma->0) = 82530.51916632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
POTLOK: cpu time 1.1629: real time 1.1627
CMBJ = 1.4439
SETDIJ: cpu time 11.2932: real time 11.2921
TRIAL : cpu time 2778.5764: real time 2778.0790
CORREC: cpu time 0.0289: real time 0.0288
CHARGE: cpu time 791.7203: real time 791.5566
--------------------------------------------
LOOP: cpu time 3582.7819: real time 3582.1195
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1838542E-02 (-0.3756086E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098566 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.69246159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64699689
PAW double counting = 136797.32506143 -68311.75622262
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5826.09925251
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52487087 eV
energy without entropy = 82530.51327362 energy(sigma->0) = 82530.52100512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
POTLOK: cpu time 1.1623: real time 1.1620
CMBJ = 1.4439
SETDIJ: cpu time 11.2846: real time 11.2832
TRIAL : cpu time 2778.2492: real time 2777.7616
CORREC: cpu time 0.0289: real time 0.0288
CHARGE: cpu time 787.4503: real time 787.2928
--------------------------------------------
LOOP: cpu time 3578.1755: real time 3577.5288
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1240411E-04 (-0.3767536E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6100892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.51462219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63981551
PAW double counting = 136797.29259063 -68311.73399844
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5828.25965072
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52488327 eV
energy without entropy = 82530.51328523 energy(sigma->0) = 82530.52101726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
POTLOK: cpu time 1.1634: real time 1.1632
CMBJ = 1.4439
SETDIJ: cpu time 11.2937: real time 11.2923
TRIAL : cpu time 2777.5444: real time 2777.0579
CORREC: cpu time 0.0293: real time 0.0293
CHARGE: cpu time 791.6986: real time 791.5352
--------------------------------------------
LOOP: cpu time 3581.7296: real time 3581.0781
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1096976E-02 (-0.3758209E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098755 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.69609883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64478964
PAW double counting = 136797.36723970 -68311.79671012
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5826.09398941
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52598025 eV
energy without entropy = 82530.51438300 energy(sigma->0) = 82530.52211450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
POTLOK: cpu time 1.1618: real time 1.1616
CMBJ = 1.4439
SETDIJ: cpu time 11.2921: real time 11.2908
TRIAL : cpu time 2772.6272: real time 2772.1292
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 787.2828: real time 787.1221
--------------------------------------------
LOOP: cpu time 3572.3931: real time 3571.7328
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8055536E-03 (-0.3769098E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101147 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.51624280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63758282
PAW double counting = 136797.34497185 -68311.78511545
entropy T*S EENTRO = 0.01159805
eigenvalues EBANDS = -5828.25677020
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52517470 eV
energy without entropy = 82530.51357665 energy(sigma->0) = 82530.52130868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
POTLOK: cpu time 1.1625: real time 1.1622
CMBJ = 1.4439
SETDIJ: cpu time 11.2936: real time 11.2922
TRIAL : cpu time 2773.7652: real time 2773.2806
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 791.7438: real time 791.5827
--------------------------------------------
LOOP: cpu time 3577.9942: real time 3577.3469
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1672656E-02 (-0.3760183E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098999 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.69829379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64293533
PAW double counting = 136797.41253112 -68311.84071422
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5826.09036038
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52684735 eV
energy without entropy = 82530.51525010 energy(sigma->0) = 82530.52298160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
POTLOK: cpu time 1.1626: real time 1.1623
CMBJ = 1.4439
SETDIJ: cpu time 11.2955: real time 11.2941
TRIAL : cpu time 2770.7519: real time 2770.2347
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 792.3991: real time 792.2362
--------------------------------------------
LOOP: cpu time 3575.6374: real time 3574.9557
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1754785E-04 (-0.3771578E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101290 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.51997453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63612471
PAW double counting = 136797.38029069 -68311.81913199
entropy T*S EENTRO = 0.01159806
eigenvalues EBANDS = -5828.25119246
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52686490 eV
energy without entropy = 82530.51526685 energy(sigma->0) = 82530.52299888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 201) ---------------------------------------
POTLOK: cpu time 1.1625: real time 1.1623
CMBJ = 1.4439
SETDIJ: cpu time 11.3061: real time 11.3047
TRIAL : cpu time 2777.3912: real time 2776.9424
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 791.6647: real time 791.5147
--------------------------------------------
LOOP: cpu time 3581.5537: real time 3580.9532
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9151384E-03 (-0.3762130E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70091952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64121791
PAW double counting = 136797.46827130 -68311.89541964
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5826.08611930
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52778004 eV
energy without entropy = 82530.51618279 energy(sigma->0) = 82530.52391429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 202) ---------------------------------------
POTLOK: cpu time 1.1633: real time 1.1631
CMBJ = 1.4439
SETDIJ: cpu time 11.2978: real time 11.2966
TRIAL : cpu time 2772.2963: real time 2771.7663
CORREC: cpu time 0.0291: real time 0.0291
CHARGE: cpu time 784.6020: real time 784.4702
--------------------------------------------
LOOP: cpu time 3569.3889: real time 3568.7255
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6770966E-03 (-0.3773049E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101460 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.52101111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63441188
PAW double counting = 136797.44496404 -68311.88309335
entropy T*S EENTRO = 0.01159806
eigenvalues EBANDS = -5828.24891700
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52710294 eV
energy without entropy = 82530.51550488 energy(sigma->0) = 82530.52323692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 203) ---------------------------------------
POTLOK: cpu time 1.1619: real time 1.1618
CMBJ = 1.4439
SETDIJ: cpu time 11.2951: real time 11.2939
TRIAL : cpu time 2773.1356: real time 2772.6469
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 789.9012: real time 789.7395
--------------------------------------------
LOOP: cpu time 3575.5229: real time 3574.8712
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1675977E-02 (-0.3764121E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099269 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70291818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63993535
PAW double counting = 136797.52221173 -68311.94855537
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -5826.08264390
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52877892 eV
energy without entropy = 82530.51718166 energy(sigma->0) = 82530.52491317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 204) ---------------------------------------
POTLOK: cpu time 1.1651: real time 1.1649
CMBJ = 1.4439
SETDIJ: cpu time 11.2992: real time 11.2979
TRIAL : cpu time 2777.9032: real time 2777.4227
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 790.2857: real time 790.1491
--------------------------------------------
LOOP: cpu time 3580.6816: real time 3580.0629
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3767804E-03 (-0.3775652E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.52513667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63355354
PAW double counting = 136797.48708846 -68311.92430068
entropy T*S EENTRO = 0.01159807
eigenvalues EBANDS = -5828.24279745
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52915570 eV
energy without entropy = 82530.51755763 energy(sigma->0) = 82530.52528968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 205) ---------------------------------------
POTLOK: cpu time 1.1632: real time 1.1630
CMBJ = 1.4439
SETDIJ: cpu time 11.2973: real time 11.2960
TRIAL : cpu time 2778.4612: real time 2777.9285
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 789.6781: real time 789.5255
--------------------------------------------
LOOP: cpu time 3580.6273: real time 3579.9406
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1000193E-02 (-0.3766256E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70612548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63882986
PAW double counting = 136797.58305014 -68312.00873139
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -5826.07761652
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53015589 eV
energy without entropy = 82530.51855863 energy(sigma->0) = 82530.52629014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 206) ---------------------------------------
POTLOK: cpu time 1.1643: real time 1.1640
CMBJ = 1.4439
SETDIJ: cpu time 11.2964: real time 11.2950
TRIAL : cpu time 2780.1683: real time 2779.6682
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 792.2055: real time 792.0703
--------------------------------------------
LOOP: cpu time 3584.8636: real time 3584.2267
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2160997E-03 (-0.3777423E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.52701442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63243939
PAW double counting = 136797.55519225 -68311.99198853
entropy T*S EENTRO = 0.01159808
eigenvalues EBANDS = -5828.23943739
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52993979 eV
energy without entropy = 82530.51834172 energy(sigma->0) = 82530.52607377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 207) ---------------------------------------
POTLOK: cpu time 1.1560: real time 1.1557
CMBJ = 1.4439
SETDIJ: cpu time 11.2685: real time 11.2672
TRIAL : cpu time 2776.5114: real time 2775.9744
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 787.2471: real time 787.1125
--------------------------------------------
LOOP: cpu time 3576.2122: real time 3575.5390
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2018096E-02 (-0.3768687E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70947560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63812244
PAW double counting = 136797.63551834 -68312.06059987
entropy T*S EENTRO = 0.01159727
eigenvalues EBANDS = -5826.07235673
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53195789 eV
energy without entropy = 82530.52036062 energy(sigma->0) = 82530.52809213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 208) ---------------------------------------
POTLOK: cpu time 1.1632: real time 1.1631
CMBJ = 1.4439
SETDIJ: cpu time 11.2907: real time 11.2894
TRIAL : cpu time 2776.2419: real time 2775.7844
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 792.5282: real time 792.3681
--------------------------------------------
LOOP: cpu time 3581.2532: real time 3580.6341
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8465854E-03 (-0.3780432E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.53270986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63213712
PAW double counting = 136797.59302721 -68312.02904399
entropy T*S EENTRO = 0.01159808
eigenvalues EBANDS = -5828.23135450
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53280447 eV
energy without entropy = 82530.52120639 energy(sigma->0) = 82530.52893845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 209) ---------------------------------------
POTLOK: cpu time 1.1621: real time 1.1619
CMBJ = 1.4439
SETDIJ: cpu time 11.2957: real time 11.2942
TRIAL : cpu time 2778.0110: real time 2777.4771
CORREC: cpu time 0.0286: real time 0.0285
CHARGE: cpu time 790.9825: real time 790.8249
--------------------------------------------
LOOP: cpu time 3581.4801: real time 3580.7870
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1326184E-02 (-0.3771165E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.71428216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63753199
PAW double counting = 136797.69383351 -68312.11837396
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -5826.06532803
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53413066 eV
energy without entropy = 82530.52253338 energy(sigma->0) = 82530.53026490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 210) ---------------------------------------
POTLOK: cpu time 1.1586: real time 1.1583
CMBJ = 1.4439
SETDIJ: cpu time 11.1648: real time 11.1635
TRIAL : cpu time 2777.2226: real time 2776.7431
CORREC: cpu time 0.0290: real time 0.0289
CHARGE: cpu time 793.0740: real time 792.9128
--------------------------------------------
LOOP: cpu time 3582.6493: real time 3582.0069
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1753714E-03 (-0.3782395E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101762 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.53607127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63147998
PAW double counting = 136797.65955630 -68312.09528843
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -5828.22611907
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53430603 eV
energy without entropy = 82530.52270794 energy(sigma->0) = 82530.53044000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 211) ---------------------------------------
POTLOK: cpu time 1.1637: real time 1.1635
CMBJ = 1.4439
SETDIJ: cpu time 11.3027: real time 11.3013
TRIAL : cpu time 2780.9987: real time 2780.4717
CORREC: cpu time 0.0290: real time 0.0289
CHARGE: cpu time 788.4755: real time 788.3265
--------------------------------------------
LOOP: cpu time 3581.9698: real time 3581.2922
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2077340E-02 (-0.3773635E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.71843269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63723450
PAW double counting = 136797.74861407 -68312.17283986
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -5826.05894196
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53638337 eV
energy without entropy = 82530.52478609 energy(sigma->0) = 82530.53251761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 212) ---------------------------------------
POTLOK: cpu time 1.1634: real time 1.1632
CMBJ = 1.4439
SETDIJ: cpu time 11.3004: real time 11.2990
TRIAL : cpu time 2776.2265: real time 2775.6907
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 792.6257: real time 792.4682
--------------------------------------------
LOOP: cpu time 3581.3451: real time 3580.6502
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1473778E-02 (-0.3785620E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101784 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54300349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63175095
PAW double counting = 136797.69635194 -68312.13151148
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -5828.21647929
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53785715 eV
energy without entropy = 82530.52625905 energy(sigma->0) = 82530.53399111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 213) ---------------------------------------
POTLOK: cpu time 1.1616: real time 1.1613
CMBJ = 1.4439
SETDIJ: cpu time 11.2784: real time 11.2770
TRIAL : cpu time 2777.9285: real time 2777.3974
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 790.7230: real time 790.5614
--------------------------------------------
LOOP: cpu time 3581.1199: real time 3580.4255
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1873836E-02 (-0.3776598E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72549629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63732076
PAW double counting = 136797.79941066 -68312.22317509
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -5826.04907838
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53973098 eV
energy without entropy = 82530.52813369 energy(sigma->0) = 82530.53586522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 214) ---------------------------------------
POTLOK: cpu time 1.1597: real time 1.1595
CMBJ = 1.4439
SETDIJ: cpu time 11.2696: real time 11.2682
TRIAL : cpu time 2773.0363: real time 2772.5053
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 787.7583: real time 787.5975
--------------------------------------------
LOOP: cpu time 3573.2527: real time 3572.5592
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1100932E-02 (-0.3788246E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54945850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63178950
PAW double counting = 136797.75288475 -68312.18769140
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -5828.20744095
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54083191 eV
energy without entropy = 82530.52923381 energy(sigma->0) = 82530.53696588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 215) ---------------------------------------
POTLOK: cpu time 1.1635: real time 1.1632
CMBJ = 1.4439
SETDIJ: cpu time 11.2827: real time 11.2813
TRIAL : cpu time 2764.1389: real time 2763.6005
CORREC: cpu time 0.0292: real time 0.0292
CHARGE: cpu time 791.6976: real time 791.5313
--------------------------------------------
LOOP: cpu time 3568.3122: real time 3567.6059
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2760272E-02 (-0.3779806E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73320677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63759051
PAW double counting = 136797.83747530 -68312.26071130
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -5826.03830489
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54359219 eV
energy without entropy = 82530.53199489 energy(sigma->0) = 82530.53972642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 216) ---------------------------------------
POTLOK: cpu time 1.1396: real time 1.1394
CMBJ = 1.4439
SETDIJ: cpu time 11.2394: real time 11.2379
TRIAL : cpu time 2762.0634: real time 2761.5489
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 790.0085: real time 789.8643
--------------------------------------------
LOOP: cpu time 3564.4799: real time 3563.8195
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1763376E-02 (-0.3791868E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55872043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63225221
PAW double counting = 136797.77913278 -68312.21323357
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -5828.19482394
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54535556 eV
energy without entropy = 82530.53375745 energy(sigma->0) = 82530.54148952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 217) ---------------------------------------
POTLOK: cpu time 1.1619: real time 1.1617
CMBJ = 1.4439
SETDIJ: cpu time 11.2739: real time 11.2729
TRIAL : cpu time 2777.1880: real time 2776.7010
CORREC: cpu time 0.0291: real time 0.0291
CHARGE: cpu time 791.6298: real time 791.4933
--------------------------------------------
LOOP: cpu time 3581.2830: real time 3580.6584
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1741294E-02 (-0.3782765E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74078856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63764033
PAW double counting = 136797.88363896 -68312.30644485
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -5826.02769837
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54709686 eV
energy without entropy = 82530.53549956 energy(sigma->0) = 82530.54323109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 218) ---------------------------------------
POTLOK: cpu time 1.1606: real time 1.1604
CMBJ = 1.4439
SETDIJ: cpu time 11.2748: real time 11.2737
TRIAL : cpu time 2778.0365: real time 2777.5377
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 787.8658: real time 787.7211
--------------------------------------------
LOOP: cpu time 3578.3664: real time 3577.7216
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1036261E-02 (-0.3794499E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56452525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63215008
PAW double counting = 136797.82752953 -68312.26141522
entropy T*S EENTRO = 0.01159812
eigenvalues EBANDS = -5828.18635455
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54813312 eV
energy without entropy = 82530.53653500 energy(sigma->0) = 82530.54426708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 219) ---------------------------------------
POTLOK: cpu time 1.1633: real time 1.1631
CMBJ = 1.4439
SETDIJ: cpu time 11.2869: real time 11.2857
TRIAL : cpu time 2776.0978: real time 2775.5848
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 791.1855: real time 791.0445
--------------------------------------------
LOOP: cpu time 3579.7627: real time 3579.1071
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1754846E-02 (-0.3785721E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099558 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74579157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63746074
PAW double counting = 136797.91801653 -68312.34067043
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -5826.01987665
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54988796 eV
energy without entropy = 82530.53829067 energy(sigma->0) = 82530.54602220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 220) ---------------------------------------
POTLOK: cpu time 1.1604: real time 1.1602
CMBJ = 1.4439
SETDIJ: cpu time 11.2859: real time 11.2848
TRIAL : cpu time 2767.9369: real time 2767.3911
CORREC: cpu time 0.0293: real time 0.0293
CHARGE: cpu time 790.0702: real time 789.9199
--------------------------------------------
LOOP: cpu time 3570.4829: real time 3569.7855
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1105083E-02 (-0.3797686E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101626 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56949377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63215340
PAW double counting = 136797.85758602 -68312.29127808
entropy T*S EENTRO = 0.01159813
eigenvalues EBANDS = -5828.17872305
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55099305 eV
energy without entropy = 82530.53939492 energy(sigma->0) = 82530.54712700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 221) ---------------------------------------
POTLOK: cpu time 1.1620: real time 1.1617
CMBJ = 1.4439
SETDIJ: cpu time 11.2815: real time 11.2801
TRIAL : cpu time 2775.9573: real time 2775.4144
CORREC: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 791.4976: real time 791.3388
--------------------------------------------
LOOP: cpu time 3579.9264: real time 3579.2231
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5026762E-03 (-0.3788219E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099316 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74825324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63709158
PAW double counting = 136797.96475163 -68312.38763981
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -5826.01520380
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55149572 eV
energy without entropy = 82530.53989842 energy(sigma->0) = 82530.54762996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 222) ---------------------------------------
POTLOK: cpu time 1.1608: real time 1.1606
CMBJ = 1.4439
SETDIJ: cpu time 11.2694: real time 11.2681
TRIAL : cpu time 2777.4506: real time 2776.9107
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 787.6375: real time 787.4921
--------------------------------------------
LOOP: cpu time 3577.5474: real time 3576.8604
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2681799E-03 (-0.3799701E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101388 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56979845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63171649
PAW double counting = 136797.90798642 -68312.34223262
entropy T*S EENTRO = 0.01159813
eigenvalues EBANDS = -5828.17665648
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55176390 eV
energy without entropy = 82530.54016577 energy(sigma->0) = 82530.54789786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 223) ---------------------------------------
POTLOK: cpu time 1.1644: real time 1.1641
CMBJ = 1.4439
SETDIJ: cpu time 11.2855: real time 11.2841
TRIAL : cpu time 2763.2752: real time 2762.7435
CORREC: cpu time 0.0293: real time 0.0293
CHARGE: cpu time 790.4887: real time 790.3355
--------------------------------------------
LOOP: cpu time 3566.2433: real time 3565.5568
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4226217E-03 (-0.3790520E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6099076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74757082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63668722
PAW double counting = 136798.00570257 -68312.42932581
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5826.01405600
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55218652 eV
energy without entropy = 82530.54058922 energy(sigma->0) = 82530.54832076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 224) ---------------------------------------
POTLOK: cpu time 1.1629: real time 1.1626
CMBJ = 1.4439
SETDIJ: cpu time 11.2929: real time 11.2916
TRIAL : cpu time 2777.3568: real time 2776.8425
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 789.9707: real time 789.8142
--------------------------------------------
LOOP: cpu time 3579.8122: real time 3579.1398
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8317443E-03 (-0.3802469E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6101068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57004475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63175822
PAW double counting = 136797.93782870 -68312.37272200
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -5828.17455044
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55301827 eV
energy without entropy = 82530.54142013 energy(sigma->0) = 82530.54915222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 225) ---------------------------------------
POTLOK: cpu time 1.1642: real time 1.1639
CMBJ = 1.4439
SETDIJ: cpu time 11.2982: real time 11.2968
TRIAL : cpu time 2777.4652: real time 2776.9238
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 791.4527: real time 791.2963
--------------------------------------------
LOOP: cpu time 3581.4095: real time 3580.7101
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1904235E-03 (-0.3792906E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098756 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74688084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63656479
PAW double counting = 136798.04592808 -68312.47043601
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5826.01309754
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55282785 eV
energy without entropy = 82530.54123053 energy(sigma->0) = 82530.54896207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 226) ---------------------------------------
POTLOK: cpu time 1.1609: real time 1.1606
CMBJ = 1.4439
SETDIJ: cpu time 11.2847: real time 11.2834
TRIAL : cpu time 2781.6109: real time 2781.0929
CORREC: cpu time 0.0293: real time 0.0293
CHARGE: cpu time 787.7631: real time 787.6153
--------------------------------------------
LOOP: cpu time 3581.8492: real time 3581.1818
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5290579E-03 (-0.3804648E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6100818 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56864559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63167425
PAW double counting = 136797.97678592 -68312.41270837
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -5828.17449784
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55335690 eV
energy without entropy = 82530.54175876 energy(sigma->0) = 82530.54949086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 227) ---------------------------------------
POTLOK: cpu time 1.1627: real time 1.1625
CMBJ = 1.4439
SETDIJ: cpu time 11.2874: real time 11.2861
TRIAL : cpu time 2764.7885: real time 2764.2642
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 790.9532: real time 790.8066
--------------------------------------------
LOOP: cpu time 3568.2209: real time 3567.5486
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2987914E-03 (-0.3795606E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098493 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74608324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63657570
PAW double counting = 136798.07007940 -68312.49547660
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5826.01218895
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55365569 eV
energy without entropy = 82530.54205838 energy(sigma->0) = 82530.54978992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 228) ---------------------------------------
POTLOK: cpu time 1.1568: real time 1.1565
CMBJ = 1.4439
SETDIJ: cpu time 11.1780: real time 11.1769
TRIAL : cpu time 2772.9931: real time 2772.5167
CORREC: cpu time 0.0286: real time 0.0286
CHARGE: cpu time 787.2603: real time 787.1216
--------------------------------------------
LOOP: cpu time 3572.6170: real time 3572.0006
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1014304E-02 (-0.3807690E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6100449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56895363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63182182
PAW double counting = 136797.99493607 -68312.43156653
entropy T*S EENTRO = 0.01159815
eigenvalues EBANDS = -5828.17231628
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55467000 eV
energy without entropy = 82530.54307185 energy(sigma->0) = 82530.55080395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 229) ---------------------------------------
POTLOK: cpu time 1.1591: real time 1.1589
CMBJ = 1.4439
SETDIJ: cpu time 11.2774: real time 11.2762
TRIAL : cpu time 2773.7030: real time 2773.2095
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 791.8645: real time 791.7158
--------------------------------------------
LOOP: cpu time 3578.0332: real time 3577.3896
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4935232E-03 (-0.3798035E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6098096 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74518468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63657474
PAW double counting = 136798.10310996 -68312.52950509
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5826.01156782
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55417648 eV
energy without entropy = 82530.54257915 energy(sigma->0) = 82530.55031070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 230) ---------------------------------------
POTLOK: cpu time 1.1612: real time 1.1610
CMBJ = 1.4439
SETDIJ: cpu time 11.2856: real time 11.2844
TRIAL : cpu time 2778.8630: real time 2778.3671
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 790.1534: real time 790.0103
--------------------------------------------
LOOP: cpu time 3581.4918: real time 3580.8511
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5824015E-03 (-0.3809756E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6100079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56687398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63187531
PAW double counting = 136798.02494020 -68312.46287295
entropy T*S EENTRO = 0.01159815
eigenvalues EBANDS = -5828.17305826
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55475888 eV
energy without entropy = 82530.54316072 energy(sigma->0) = 82530.55089283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 231) ---------------------------------------
POTLOK: cpu time 1.1639: real time 1.1637
CMBJ = 1.4439
SETDIJ: cpu time 11.2902: real time 11.2890
TRIAL : cpu time 2774.1389: real time 2773.6399
CORREC: cpu time 0.0281: real time 0.0281
CHARGE: cpu time 790.2744: real time 790.1309
--------------------------------------------
LOOP: cpu time 3576.8957: real time 3576.2518
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3297888E-03 (-0.3800470E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6097789 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74291005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63671597
PAW double counting = 136798.12432861 -68312.55206556
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -5826.01238927
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55442909 eV
energy without entropy = 82530.54283176 energy(sigma->0) = 82530.55056331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 232) ---------------------------------------
POTLOK: cpu time 1.1625: real time 1.1623
CMBJ = 1.4439
SETDIJ: cpu time 11.3015: real time 11.3005
TRIAL : cpu time 2776.7706: real time 2776.2700
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 789.8948: real time 789.7365
--------------------------------------------
LOOP: cpu time 3579.1586: real time 3578.4985
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1665851E-02 (-0.3812983E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6099665 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56662778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63242768
PAW double counting = 136798.03539373 -68312.47437445
entropy T*S EENTRO = 0.01159816
eigenvalues EBANDS = -5828.17147280
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55609494 eV
energy without entropy = 82530.54449678 energy(sigma->0) = 82530.55222889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 233) ---------------------------------------
POTLOK: cpu time 1.1634: real time 1.1632
CMBJ = 1.4439
SETDIJ: cpu time 11.2945: real time 11.2931
TRIAL : cpu time 2775.9525: real time 2775.4615
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 791.6658: real time 791.5211
--------------------------------------------
LOOP: cpu time 3580.1046: real time 3579.4673
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7677312E-03 (-0.3803090E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6097374 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74238427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63718628
PAW double counting = 136798.14183188 -68312.57083817
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -5826.01121789
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55532721 eV
energy without entropy = 82530.54372988 energy(sigma->0) = 82530.55146143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 234) ---------------------------------------
POTLOK: cpu time 1.1622: real time 1.1619
CMBJ = 1.4439
SETDIJ: cpu time 11.2924: real time 11.2910
TRIAL : cpu time 2918.2434: real time 2917.7882
CORREC: cpu time 0.0304: real time 0.0304
CHARGE: cpu time 770.7084: real time 770.5462
--------------------------------------------
LOOP: cpu time 3701.4372: real time 3700.8180
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1337269E-02 (-0.3815260E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6099365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56558219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63295315
PAW double counting = 136798.05615165 -68312.49653236
entropy T*S EENTRO = 0.01159817
eigenvalues EBANDS = -5828.17107434
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55666448 eV
energy without entropy = 82530.54506631 energy(sigma->0) = 82530.55279842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 235) ---------------------------------------
POTLOK: cpu time 1.2181: real time 1.2179
CMBJ = 1.4439
SETDIJ: cpu time 11.7871: real time 11.7847
TRIAL : cpu time 2992.5603: real time 2992.0649
CORREC: cpu time 0.0272: real time 0.0272
CHARGE: cpu time 792.3053: real time 792.1457
--------------------------------------------
LOOP: cpu time 3797.8982: real time 3797.2406
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9785060E-04 (-0.3806196E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6097082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74265454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63782179
PAW double counting = 136798.14593967 -68312.57607099
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -5826.00902300
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55676233 eV
energy without entropy = 82530.54516499 energy(sigma->0) = 82530.55289655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 236) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.1607: real time 11.1593
TRIAL : cpu time 2776.0057: real time 2775.5287
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 788.2713: real time 788.1229
--------------------------------------------
LOOP: cpu time 3576.6225: real time 3575.9955
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2068103E-02 (-0.3818697E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098965 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56752787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63372690
PAW double counting = 136798.05016574 -68312.49140205
entropy T*S EENTRO = 0.01159817
eigenvalues EBANDS = -5828.16688086
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55883043 eV
energy without entropy = 82530.54723226 energy(sigma->0) = 82530.55496437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 237) ---------------------------------------
POTLOK: cpu time 1.1624: real time 1.1622
CMBJ = 1.4439
SETDIJ: cpu time 11.2817: real time 11.2805
TRIAL : cpu time 2777.4127: real time 2776.9185
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 791.7850: real time 791.6328
--------------------------------------------
LOOP: cpu time 3581.6710: real time 3581.0233
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8117652E-03 (-0.3808795E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6096667 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74354402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63841340
PAW double counting = 136798.15710939 -68312.58831792
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -5826.00639158
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55801867 eV
energy without entropy = 82530.54642133 energy(sigma->0) = 82530.55415289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 238) ---------------------------------------
POTLOK: cpu time 1.1619: real time 1.1616
CMBJ = 1.4439
SETDIJ: cpu time 11.2899: real time 11.2885
TRIAL : cpu time 2777.1260: real time 2776.6179
CORREC: cpu time 0.0282: real time 0.0282
CHARGE: cpu time 792.6367: real time 792.4879
--------------------------------------------
LOOP: cpu time 3582.2429: real time 3581.5844
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1683860E-02 (-0.3821011E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56730642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63427094
PAW double counting = 136798.07026741 -68312.51281016
entropy T*S EENTRO = 0.01159818
eigenvalues EBANDS = -5828.16546780
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55970253 eV
energy without entropy = 82530.54810435 energy(sigma->0) = 82530.55583647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 239) ---------------------------------------
POTLOK: cpu time 1.1625: real time 1.1622
CMBJ = 1.4439
SETDIJ: cpu time 11.2974: real time 11.2961
TRIAL : cpu time 2778.9314: real time 2778.4155
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 787.2431: real time 787.0894
--------------------------------------------
LOOP: cpu time 3578.6635: real time 3577.9924
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4724078E-04 (-0.3811622E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6096393 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74432373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63928196
PAW double counting = 136798.16482244 -68312.59722592
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -5826.00364886
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55965528 eV
energy without entropy = 82530.54805796 energy(sigma->0) = 82530.55578951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 240) ---------------------------------------
POTLOK: cpu time 1.1633: real time 1.1631
CMBJ = 1.4439
SETDIJ: cpu time 11.2830: real time 11.2817
TRIAL : cpu time 2772.2365: real time 2771.7073
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 792.5500: real time 792.3889
--------------------------------------------
LOOP: cpu time 3577.2620: real time 3576.5702
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2865223E-02 (-0.3824397E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57069580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63558696
PAW double counting = 136798.06384193 -68312.50727794
entropy T*S EENTRO = 0.01159818
eigenvalues EBANDS = -5828.15968320
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56252051 eV
energy without entropy = 82530.55092232 energy(sigma->0) = 82530.55865445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 241) ---------------------------------------
POTLOK: cpu time 1.1623: real time 1.1620
CMBJ = 1.4439
SETDIJ: cpu time 11.2917: real time 11.2904
TRIAL : cpu time 3968.6990: real time 3982.0446
CORREC: cpu time 0.0471: real time 0.0471
CHARGE: cpu time 960.4317: real time 960.8176
--------------------------------------------
LOOP: cpu time 4941.6321: real time 4955.3619
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5603129E-03 (-0.3814382E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6096089 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74738986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64043085
PAW double counting = 136798.16865174 -68312.60209227
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5825.99838967
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56196019 eV
energy without entropy = 82530.55036287 energy(sigma->0) = 82530.55809442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 242) ---------------------------------------
POTLOK: cpu time 1.7888: real time 1.7885
CMBJ = 1.4439
SETDIJ: cpu time 17.4980: real time 17.4998
TRIAL : cpu time 4566.0658: real time 4577.4083
CORREC: cpu time 0.1198: real time 0.1205
CHARGE: cpu time 938.2640: real time 938.5829
--------------------------------------------
LOOP: cpu time 5523.7369: real time 5535.4005
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2693283E-02 (-0.3827081E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6098068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57352241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63653942
PAW double counting = 136798.07890620 -68312.52323316
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.15478513
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56465348 eV
energy without entropy = 82530.55305529 energy(sigma->0) = 82530.56078741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 243) ---------------------------------------
POTLOK: cpu time 1.7372: real time 1.7369
CMBJ = 1.4439
SETDIJ: cpu time 17.4950: real time 17.4967
TRIAL : cpu time 4565.6999: real time 4588.8626
CORREC: cpu time 0.0520: real time 0.0520
CHARGE: cpu time 936.7718: real time 941.5179
--------------------------------------------
LOOP: cpu time 5521.7562: real time 5549.6663
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4383771E-03 (-0.3817659E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6095904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.75199365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64161039
PAW double counting = 136798.16454145 -68312.59853435
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5825.99128141
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56509185 eV
energy without entropy = 82530.55349454 energy(sigma->0) = 82530.56122608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 244) ---------------------------------------
POTLOK: cpu time 1.2135: real time 1.2133
CMBJ = 1.4439
SETDIJ: cpu time 16.7666: real time 16.7738
TRIAL : cpu time 4620.4077: real time 4641.7972
CORREC: cpu time 0.0550: real time 0.0551
CHARGE: cpu time 948.4695: real time 952.2616
--------------------------------------------
LOOP: cpu time 5586.9126: real time 5612.1014
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3478327E-02 (-0.3830614E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6097825 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58011209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63803521
PAW double counting = 136798.06149564 -68312.50610540
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.14549172
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56857018 eV
energy without entropy = 82530.55697199 energy(sigma->0) = 82530.56470412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 245) ---------------------------------------
POTLOK: cpu time 1.5170: real time 1.5163
CMBJ = 1.4439
SETDIJ: cpu time 11.7035: real time 11.7019
TRIAL : cpu time 4571.3057: real time 4593.7191
CORREC: cpu time 0.0430: real time 0.0431
CHARGE: cpu time 988.0659: real time 990.6916
--------------------------------------------
LOOP: cpu time 5572.6355: real time 5597.6724
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1214662E-03 (-0.3820622E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6095625 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.75807358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64282719
PAW double counting = 136798.15587382 -68312.59023668
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5825.98269145
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56844872 eV
energy without entropy = 82530.55685140 energy(sigma->0) = 82530.56458294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 246) ---------------------------------------
POTLOK: cpu time 1.2560: real time 1.2557
CMBJ = 1.4439
SETDIJ: cpu time 12.2154: real time 12.2130
TRIAL : cpu time 4433.0049: real time 4452.1749
CORREC: cpu time 0.0941: real time 0.0943
CHARGE: cpu time 1010.1021: real time 1013.6097
--------------------------------------------
LOOP: cpu time 5456.6727: real time 5479.3479
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2456413E-02 (-0.3833071E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6097557 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58398753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63874859
PAW double counting = 136798.06469083 -68312.50984324
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.13945206
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57090513 eV
energy without entropy = 82530.55930694 energy(sigma->0) = 82530.56703907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 247) ---------------------------------------
POTLOK: cpu time 1.2554: real time 1.2552
CMBJ = 1.4439
SETDIJ: cpu time 12.2392: real time 12.2374
TRIAL : cpu time 4455.3179: real time 4478.0600
CORREC: cpu time 0.0466: real time 0.0466
CHARGE: cpu time 971.9731: real time 975.1209
--------------------------------------------
LOOP: cpu time 5440.8325: real time 5466.7204
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4022796E-03 (-0.3823187E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6095426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.76068408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64341698
PAW double counting = 136798.15639623 -68312.59137777
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5825.97799793
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57050285 eV
energy without entropy = 82530.55890554 energy(sigma->0) = 82530.56663708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 248) ---------------------------------------
POTLOK: cpu time 1.7670: real time 2.0651
CMBJ = 1.4439
SETDIJ: cpu time 17.3427: real time 17.6059
TRIAL : cpu time 4446.0164: real time 4467.8252
CORREC: cpu time 0.0461: real time 0.0461
CHARGE: cpu time 949.5383: real time 952.3591
--------------------------------------------
LOOP: cpu time 5414.7108: real time 5439.9018
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3250197E-02 (-0.3836190E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6097250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.58786766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63973478
PAW double counting = 136798.04918429 -68312.49468270
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.13336421
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57375305 eV
energy without entropy = 82530.56215486 energy(sigma->0) = 82530.56988698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 249) ---------------------------------------
POTLOK: cpu time 1.7323: real time 1.7337
CMBJ = 1.4439
SETDIJ: cpu time 18.1204: real time 18.1236
TRIAL : cpu time 4465.3869: real time 4504.8806
CORREC: cpu time 0.0467: real time 0.0997
CHARGE: cpu time 957.4893: real time 963.4955
--------------------------------------------
LOOP: cpu time 5442.7760: real time 5488.3336
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9126083E-03 (-0.3825760E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6095158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.76395019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64425659
PAW double counting = 136798.14177133 -68312.57726133
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5825.97272538
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57284044 eV
energy without entropy = 82530.56124313 energy(sigma->0) = 82530.56897467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 250) ---------------------------------------
POTLOK: cpu time 2.2210: real time 2.2198
CMBJ = 1.4439
SETDIJ: cpu time 14.2041: real time 14.1991
TRIAL : cpu time 4434.3939: real time 4458.2100
CORREC: cpu time 0.0442: real time 0.0443
CHARGE: cpu time 1004.1508: real time 1011.1065
--------------------------------------------
LOOP: cpu time 5455.0170: real time 5485.7825
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2784295E-02 (-0.3838575E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6097041 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.59028475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64037454
PAW double counting = 136798.04726293 -68312.49327019
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.12920634
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57562473 eV
energy without entropy = 82530.56402654 energy(sigma->0) = 82530.57175867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 251) ---------------------------------------
POTLOK: cpu time 1.6939: real time 1.6937
CMBJ = 1.4439
SETDIJ: cpu time 17.4591: real time 17.4563
TRIAL : cpu time 4137.6432: real time 4148.6899
CORREC: cpu time 0.0305: real time 0.0305
CHARGE: cpu time 752.7075: real time 752.5362
--------------------------------------------
LOOP: cpu time 4909.5382: real time 4920.4104
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4980916E-03 (-0.3828459E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6094982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.76682751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64486665
PAW double counting = 136798.12587522 -68312.56175986
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5825.96777727
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57512664 eV
energy without entropy = 82530.56352933 energy(sigma->0) = 82530.57126087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 252) ---------------------------------------
POTLOK: cpu time 1.2253: real time 1.2250
CMBJ = 1.4439
SETDIJ: cpu time 12.0608: real time 12.0579
TRIAL : cpu time 3029.4481: real time 3028.8977
CORREC: cpu time 0.0306: real time 0.0306
CHARGE: cpu time 757.8364: real time 757.6466
--------------------------------------------
LOOP: cpu time 3800.6021: real time 3799.8587
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3079125E-02 (-0.3841424E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6096754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.59403366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64109662
PAW double counting = 136798.02119040 -68312.46735901
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.12343713
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57820577 eV
energy without entropy = 82530.56660758 energy(sigma->0) = 82530.57433970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 253) ---------------------------------------
POTLOK: cpu time 1.2289: real time 1.2285
CMBJ = 1.4439
SETDIJ: cpu time 12.0177: real time 12.0152
TRIAL : cpu time 3028.7291: real time 3028.1285
CORREC: cpu time 0.0306: real time 0.0306
CHARGE: cpu time 756.7690: real time 756.5857
--------------------------------------------
LOOP: cpu time 3798.7759: real time 3797.9891
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1288040E-02 (-0.3830712E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6094681 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.76930055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64533956
PAW double counting = 136798.11057591 -68312.54688379
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5825.96356283
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57691773 eV
energy without entropy = 82530.56532042 energy(sigma->0) = 82530.57305196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 254) ---------------------------------------
POTLOK: cpu time 1.2191: real time 1.2188
CMBJ = 1.4439
SETDIJ: cpu time 12.0131: real time 12.0105
TRIAL : cpu time 3027.7485: real time 3027.1994
CORREC: cpu time 0.0297: real time 0.0297
CHARGE: cpu time 765.8847: real time 765.7096
--------------------------------------------
LOOP: cpu time 3806.8958: real time 3806.1688
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2494326E-02 (-0.3843186E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6096466 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.59515040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64146593
PAW double counting = 136798.01865282 -68312.46542213
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.12088270
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57941205 eV
energy without entropy = 82530.56781386 energy(sigma->0) = 82530.57554599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 255) ---------------------------------------
POTLOK: cpu time 1.2232: real time 1.2229
CMBJ = 1.4439
SETDIJ: cpu time 12.0176: real time 12.0153
TRIAL : cpu time 2805.9408: real time 2805.2944
CORREC: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 786.3353: real time 786.1473
--------------------------------------------
LOOP: cpu time 3605.5446: real time 3604.7076
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1488541E-02 (-0.3832461E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6094424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.76932522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64567209
PAW double counting = 136798.10104179 -68312.53819453
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -5825.96202003
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57792351 eV
energy without entropy = 82530.56632621 energy(sigma->0) = 82530.57405774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 256) ---------------------------------------
POTLOK: cpu time 1.1592: real time 1.1591
CMBJ = 1.4439
SETDIJ: cpu time 11.4465: real time 11.4451
TRIAL : cpu time 2749.8344: real time 2749.1798
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 789.1429: real time 788.9645
--------------------------------------------
LOOP: cpu time 3551.6119: real time 3550.7772
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2749048E-02 (-0.3845197E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6096162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.59559056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64201826
PAW double counting = 136798.00177139 -68312.44929524
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.11897981
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58067256 eV
energy without entropy = 82530.56907437 energy(sigma->0) = 82530.57680650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 257) ---------------------------------------
POTLOK: cpu time 1.1583: real time 1.1580
CMBJ = 1.4439
SETDIJ: cpu time 11.3594: real time 11.3581
TRIAL : cpu time 2751.3660: real time 2750.7101
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 785.3916: real time 785.2107
--------------------------------------------
LOOP: cpu time 3549.3046: real time 3548.4663
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1627478E-02 (-0.3834331E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6094097 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.76974362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64624841
PAW double counting = 136798.08918694 -68312.52713528
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -5825.96026079
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57904508 eV
energy without entropy = 82530.56744779 energy(sigma->0) = 82530.57517932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 258) ---------------------------------------
POTLOK: cpu time 1.1590: real time 1.1588
CMBJ = 1.4439
SETDIJ: cpu time 11.4295: real time 11.4283
TRIAL : cpu time 2750.0618: real time 2749.4120
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 789.0231: real time 788.8313
--------------------------------------------
LOOP: cpu time 3551.7023: real time 3550.8593
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2469680E-02 (-0.3846797E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6095923 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.59547354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64252757
PAW double counting = 136798.00286368 -68312.45132169
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.11782978
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58151476 eV
energy without entropy = 82530.56991657 energy(sigma->0) = 82530.57764870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 259) ---------------------------------------
POTLOK: cpu time 1.1576: real time 1.1574
CMBJ = 1.4439
SETDIJ: cpu time 11.3586: real time 11.3573
TRIAL : cpu time 2750.1447: real time 2749.5165
CORREC: cpu time 0.0287: real time 0.0287
CHARGE: cpu time 787.6656: real time 787.4804
--------------------------------------------
LOOP: cpu time 3550.3557: real time 3549.5408
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1259378E-02 (-0.3836220E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093933 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.77013201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64685130
PAW double counting = 136798.08271394 -68312.52151234
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -5825.95841493
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58025538 eV
energy without entropy = 82530.56865810 energy(sigma->0) = 82530.57638962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 260) ---------------------------------------
POTLOK: cpu time 1.1552: real time 1.1550
CMBJ = 1.4439
SETDIJ: cpu time 11.3642: real time 11.3629
TRIAL : cpu time 2750.0414: real time 2749.3956
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 786.9958: real time 786.8140
--------------------------------------------
LOOP: cpu time 3549.5861: real time 3548.7570
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3461718E-02 (-0.3849151E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6095722 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.59807844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64347061
PAW double counting = 136797.98107627 -68312.43007590
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.11342396
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58371710 eV
energy without entropy = 82530.57211890 energy(sigma->0) = 82530.57985103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 261) ---------------------------------------
POTLOK: cpu time 1.1565: real time 1.1564
CMBJ = 1.4439
SETDIJ: cpu time 11.3702: real time 11.3690
TRIAL : cpu time 2753.3404: real time 2752.7016
CORREC: cpu time 0.0279: real time 0.0279
CHARGE: cpu time 786.4462: real time 786.2637
--------------------------------------------
LOOP: cpu time 3552.3417: real time 3551.5189
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1430449E-02 (-0.3838165E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093690 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.77304071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64769659
PAW double counting = 136798.06633465 -68312.50567701
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -5825.95377630
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58228665 eV
energy without entropy = 82530.57068937 energy(sigma->0) = 82530.57842089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 262) ---------------------------------------
POTLOK: cpu time 1.1610: real time 1.1608
CMBJ = 1.4439
SETDIJ: cpu time 11.4477: real time 11.4464
TRIAL : cpu time 2760.3312: real time 2759.6754
CORREC: cpu time 0.0291: real time 0.0290
CHARGE: cpu time 787.7627: real time 787.5758
--------------------------------------------
LOOP: cpu time 3560.7323: real time 3559.8881
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2787563E-02 (-0.3850756E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6095501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.59964439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64398027
PAW double counting = 136797.97722413 -68312.42687753
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.11035677
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58507421 eV
energy without entropy = 82530.57347602 energy(sigma->0) = 82530.58120815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 263) ---------------------------------------
POTLOK: cpu time 1.1604: real time 1.1602
CMBJ = 1.4439
SETDIJ: cpu time 11.4517: real time 11.4504
TRIAL : cpu time 2760.6610: real time 2760.0008
CORREC: cpu time 0.0288: real time 0.0296
CHARGE: cpu time 786.0529: real time 785.8641
--------------------------------------------
LOOP: cpu time 3559.3554: real time 3558.5058
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1626785E-02 (-0.3839764E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.77393835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64810767
PAW double counting = 136798.06065649 -68312.50063030
entropy T*S EENTRO = 0.01159727
eigenvalues EBANDS = -5825.95149752
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58344743 eV
energy without entropy = 82530.57185016 energy(sigma->0) = 82530.57958167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 264) ---------------------------------------
POTLOK: cpu time 1.1614: real time 1.1612
CMBJ = 1.4439
SETDIJ: cpu time 11.4510: real time 11.4498
TRIAL : cpu time 2759.1943: real time 2758.5406
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 788.5203: real time 788.3402
--------------------------------------------
LOOP: cpu time 3560.3565: real time 3559.5213
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3231905E-02 (-0.3852556E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6095305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60133499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64463798
PAW double counting = 136797.96611510 -68312.41630296
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.10718429
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58667933 eV
energy without entropy = 82530.57508114 energy(sigma->0) = 82530.58281327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 265) ---------------------------------------
POTLOK: cpu time 1.1601: real time 1.1599
CMBJ = 1.4439
SETDIJ: cpu time 11.4559: real time 11.4546
TRIAL : cpu time 2757.9214: real time 2757.2647
CORREC: cpu time 0.0291: real time 0.0291
CHARGE: cpu time 783.4840: real time 783.2948
--------------------------------------------
LOOP: cpu time 3554.0510: real time 3553.2036
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1433961E-02 (-0.3841207E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093285 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.77653057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64900022
PAW double counting = 136798.05296724 -68312.49346346
entropy T*S EENTRO = 0.01159727
eigenvalues EBANDS = -5825.94747748
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58524537 eV
energy without entropy = 82530.57364810 energy(sigma->0) = 82530.58137962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 266) ---------------------------------------
POTLOK: cpu time 1.1613: real time 1.1611
CMBJ = 1.4439
SETDIJ: cpu time 11.4522: real time 11.4509
TRIAL : cpu time 2758.0887: real time 2757.4405
CORREC: cpu time 0.0291: real time 0.0291
CHARGE: cpu time 788.6168: real time 788.4348
--------------------------------------------
LOOP: cpu time 3559.3489: real time 3558.5171
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3131433E-02 (-0.3853931E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6095146 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60358190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64545424
PAW double counting = 136797.96448890 -68312.41537933
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.10335361
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58837681 eV
energy without entropy = 82530.57677860 energy(sigma->0) = 82530.58451074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 267) ---------------------------------------
POTLOK: cpu time 1.1602: real time 1.1600
CMBJ = 1.4439
SETDIJ: cpu time 11.4533: real time 11.4520
TRIAL : cpu time 2756.9423: real time 2756.2963
CORREC: cpu time 0.0293: real time 0.0293
CHARGE: cpu time 786.0595: real time 785.8706
--------------------------------------------
LOOP: cpu time 3555.6449: real time 3554.8086
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1402449E-02 (-0.3842767E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6093151 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.77868003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64975187
PAW double counting = 136798.04757526 -68312.48869159
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -5825.94373058
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58697436 eV
energy without entropy = 82530.57537710 energy(sigma->0) = 82530.58310860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 268) ---------------------------------------
POTLOK: cpu time 1.1602: real time 1.1600
CMBJ = 1.4439
SETDIJ: cpu time 11.4510: real time 11.4497
TRIAL : cpu time 2750.6675: real time 2750.0236
CORREC: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 787.2618: real time 787.0759
--------------------------------------------
LOOP: cpu time 3550.5692: real time 3549.7378
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3580910E-02 (-0.3855799E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6094996 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60667034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64633253
PAW double counting = 136797.95553974 -68312.40684908
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.09854607
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59055527 eV
energy without entropy = 82530.57895706 energy(sigma->0) = 82530.58668920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 269) ---------------------------------------
POTLOK: cpu time 1.1583: real time 1.1581
CMBJ = 1.4439
SETDIJ: cpu time 11.3889: real time 11.3876
TRIAL : cpu time 2753.0521: real time 2752.4237
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 783.4437: real time 783.2541
--------------------------------------------
LOOP: cpu time 3549.0726: real time 3548.2531
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1646438E-02 (-0.3844216E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6092959 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78167526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65051265
PAW double counting = 136798.04640123 -68312.48791187
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -5825.93916736
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58890883 eV
energy without entropy = 82530.57731157 energy(sigma->0) = 82530.58504308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 270) ---------------------------------------
POTLOK: cpu time 1.1586: real time 1.1584
CMBJ = 1.4439
SETDIJ: cpu time 11.3690: real time 11.3677
TRIAL : cpu time 2752.7611: real time 2752.1177
CORREC: cpu time 0.0290: real time 0.0290
CHARGE: cpu time 787.1246: real time 786.9337
--------------------------------------------
LOOP: cpu time 3552.4427: real time 3551.6068
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2951872E-02 (-0.3856977E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6094870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60833588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64686025
PAW double counting = 136797.96163702 -68312.41347707
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.09557211
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59186070 eV
energy without entropy = 82530.58026249 energy(sigma->0) = 82530.58799463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 271) ---------------------------------------
POTLOK: cpu time 1.1601: real time 1.1599
CMBJ = 1.4439
SETDIJ: cpu time 11.4514: real time 11.4500
TRIAL : cpu time 2758.6545: real time 2758.0053
CORREC: cpu time 0.0291: real time 0.0290
CHARGE: cpu time 784.7039: real time 784.5197
--------------------------------------------
LOOP: cpu time 3555.9995: real time 3555.1644
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1669893E-02 (-0.3845757E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6092886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78296472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65082863
PAW double counting = 136798.04743300 -68312.48935670
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5825.93649884
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59019081 eV
energy without entropy = 82530.57859356 energy(sigma->0) = 82530.58632506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 272) ---------------------------------------
POTLOK: cpu time 1.1579: real time 1.1577
CMBJ = 1.4439
SETDIJ: cpu time 11.3659: real time 11.3646
TRIAL : cpu time 2755.7446: real time 2755.1154
CORREC: cpu time 0.0294: real time 0.0294
CHARGE: cpu time 787.7253: real time 787.5585
--------------------------------------------
LOOP: cpu time 3556.0234: real time 3555.2260
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3725206E-02 (-0.3858997E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6094723 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.61103335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64742911
PAW double counting = 136797.94662107 -68312.39860469
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.09124461
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59391601 eV
energy without entropy = 82530.58231781 energy(sigma->0) = 82530.59004995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 273) ---------------------------------------
POTLOK: cpu time 1.1595: real time 1.1593
CMBJ = 1.4439
SETDIJ: cpu time 11.3843: real time 11.3834
TRIAL : cpu time 2755.3728: real time 2754.7930
CORREC: cpu time 0.0275: real time 0.0275
CHARGE: cpu time 785.4422: real time 785.2748
--------------------------------------------
LOOP: cpu time 3553.3866: real time 3552.6383
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2136712E-02 (-0.3847171E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6092629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78532631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65129432
PAW double counting = 136798.03619746 -68312.47837107
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5825.93276453
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59177930 eV
energy without entropy = 82530.58018207 energy(sigma->0) = 82530.58791356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 274) ---------------------------------------
POTLOK: cpu time 1.1662: real time 1.1660
CMBJ = 1.4439
SETDIJ: cpu time 11.5089: real time 11.5079
TRIAL : cpu time 2754.1554: real time 2753.5772
CORREC: cpu time 0.0289: real time 0.0289
CHARGE: cpu time 787.6842: real time 787.5137
--------------------------------------------
LOOP: cpu time 3554.5438: real time 3553.7940
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2371780E-02 (-0.3859652E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6094503 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.61053656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64744812
PAW double counting = 136797.95623441 -68312.40890189
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.09084145
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59415108 eV
energy without entropy = 82530.58255288 energy(sigma->0) = 82530.59028501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 275) ---------------------------------------
POTLOK: cpu time 1.1656: real time 1.1654
CMBJ = 1.4439
SETDIJ: cpu time 11.4560: real time 11.4547
TRIAL : cpu time 2754.6652: real time 2754.0239
CORREC: cpu time 0.0285: real time 0.0285
CHARGE: cpu time 786.4487: real time 786.2625
--------------------------------------------
LOOP: cpu time 3553.7643: real time 3552.9353
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2456679E-02 (-0.3848014E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6092481 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78360152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65128250
PAW double counting = 136798.04667620 -68312.48958282
entropy T*S EENTRO = 0.01159722
eigenvalues EBANDS = -5825.93382938
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59169440 eV
energy without entropy = 82530.58009719 energy(sigma->0) = 82530.58782866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 276) ---------------------------------------
POTLOK: cpu time 1.1646: real time 1.1645
CMBJ = 1.4439
SETDIJ: cpu time 11.4452: real time 11.4439
TRIAL : cpu time 2758.3796: real time 2757.7354
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 786.9026: real time 786.7050
--------------------------------------------
LOOP: cpu time 3557.9210: real time 3557.0779
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3510686E-02 (-0.3861219E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6094327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.61043510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64791805
PAW double counting = 136797.94986660 -68312.40309312
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.08979979
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59520509 eV
energy without entropy = 82530.58360689 energy(sigma->0) = 82530.59133902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 277) ---------------------------------------
POTLOK: cpu time 1.1579: real time 1.1577
CMBJ = 1.4439
SETDIJ: cpu time 11.4511: real time 11.4498
TRIAL : cpu time 2756.5304: real time 2755.8670
CORREC: cpu time 0.0288: real time 0.0288
CHARGE: cpu time 785.5904: real time 785.3943
--------------------------------------------
LOOP: cpu time 3554.7590: real time 3553.8981
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2328342E-02 (-0.3849352E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6092225 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78439236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65191543
PAW double counting = 136798.03878029 -68312.48222349
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -5825.93195255
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59287675 eV
energy without entropy = 82530.58127955 energy(sigma->0) = 82530.58901101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 278) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.4455: real time 11.4443
TRIAL : cpu time 2839.5495: real time 2839.0617
CORREC: cpu time 0.0303: real time 0.0303
CHARGE: cpu time 932.4862: real time 932.2599
--------------------------------------------
LOOP: cpu time 3784.6652: real time 3783.9497
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2727117E-02 (-0.3862037E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6094115 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60989925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64826397
PAW double counting = 136797.95588868 -68312.40994159
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.08945637
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59560386 eV
energy without entropy = 82530.58400566 energy(sigma->0) = 82530.59173780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 279) ---------------------------------------
POTLOK: cpu time 1.2378: real time 1.2375
CMBJ = 1.4439
SETDIJ: cpu time 12.2168: real time 12.2144
TRIAL : cpu time 4085.3741: real time 4084.9215
CORREC: cpu time 0.0462: real time 0.0462
CHARGE: cpu time 1128.3872: real time 1128.2506
--------------------------------------------
LOOP: cpu time 5227.2651: real time 5226.6732
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2699926E-02 (-0.3850203E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6092077 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78283916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65204977
PAW double counting = 136798.04807806 -68312.49237477
entropy T*S EENTRO = 0.01159719
eigenvalues EBANDS = -5825.93275939
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59290394 eV
energy without entropy = 82530.58130675 energy(sigma->0) = 82530.58903821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 280) ---------------------------------------
POTLOK: cpu time 1.7236: real time 1.7234
CMBJ = 1.4439
SETDIJ: cpu time 17.6224: real time 17.6197
TRIAL : cpu time 4741.8997: real time 4741.7869
CORREC: cpu time 0.0472: real time 0.0473
CHARGE: cpu time 1048.7690: real time 1048.5834
--------------------------------------------
LOOP: cpu time 5810.0624: real time 5809.7611
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3486783E-02 (-0.3863472E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093943 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60947404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64867008
PAW double counting = 136797.95339069 -68312.40810736
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.08883706
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59639072 eV
energy without entropy = 82530.58479252 energy(sigma->0) = 82530.59252465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 281) ---------------------------------------
POTLOK: cpu time 2.3780: real time 2.3774
CMBJ = 1.4439
SETDIJ: cpu time 29.2452: real time 29.2371
TRIAL : cpu time 4650.0207: real time 4649.6936
CORREC: cpu time 0.0465: real time 0.0465
CHARGE: cpu time 1136.6852: real time 1136.5421
--------------------------------------------
LOOP: cpu time 5818.3811: real time 5817.9022
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2658610E-02 (-0.3851591E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78287076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65250059
PAW double counting = 136798.04298666 -68312.48789404
entropy T*S EENTRO = 0.01159717
eigenvalues EBANDS = -5825.93173977
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59373211 eV
energy without entropy = 82530.58213494 energy(sigma->0) = 82530.58986639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 282) ---------------------------------------
POTLOK: cpu time 1.7436: real time 1.7433
CMBJ = 1.4439
SETDIJ: cpu time 17.6570: real time 17.6544
TRIAL : cpu time 4835.7232: real time 4835.2551
CORREC: cpu time 0.0458: real time 0.0458
CHARGE: cpu time 1129.3811: real time 1129.2398
--------------------------------------------
LOOP: cpu time 5984.5513: real time 5983.9392
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3567665E-02 (-0.3864735E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093812 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60997728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64910489
PAW double counting = 136797.95575802 -68312.41099138
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -5828.08734287
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59729978 eV
energy without entropy = 82530.58570157 energy(sigma->0) = 82530.59343371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 283) ---------------------------------------
POTLOK: cpu time 1.7156: real time 1.7155
CMBJ = 1.4439
SETDIJ: cpu time 17.5625: real time 17.5602
TRIAL : cpu time 4708.9864: real time 4708.6520
CORREC: cpu time 0.0473: real time 0.0474
CHARGE: cpu time 1152.3309: real time 1152.2062
--------------------------------------------
LOOP: cpu time 5880.6433: real time 5880.1819
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2519304E-02 (-0.3852792E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091776 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78378227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65293088
PAW double counting = 136798.04041583 -68312.48579122
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -5825.92974219
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59478047 eV
energy without entropy = 82530.58318332 energy(sigma->0) = 82530.59091475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 284) ---------------------------------------
POTLOK: cpu time 1.7303: real time 1.7302
CMBJ = 1.4439
SETDIJ: cpu time 17.7447: real time 17.7430
TRIAL : cpu time 4915.8092: real time 4915.4257
CORREC: cpu time 0.0455: real time 0.0455
CHARGE: cpu time 1130.9738: real time 1130.8516
--------------------------------------------
LOOP: cpu time 6066.3039: real time 6065.7963
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3676075E-02 (-0.3866074E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.61098517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64950924
PAW double counting = 136797.94502806 -68312.40079829
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.08504567
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59845655 eV
energy without entropy = 82530.58685834 energy(sigma->0) = 82530.59459048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 285) ---------------------------------------
POTLOK: cpu time 1.7375: real time 1.7373
CMBJ = 1.4439
SETDIJ: cpu time 17.9644: real time 17.9622
TRIAL : cpu time 4822.1623: real time 4821.5566
CORREC: cpu time 0.0472: real time 0.0472
CHARGE: cpu time 1116.3852: real time 1116.2302
--------------------------------------------
LOOP: cpu time 5958.2993: real time 5957.5361
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3001723E-02 (-0.3853943E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091564 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78383805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65322009
PAW double counting = 136798.03368805 -68312.47968025
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5825.92868445
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59545482 eV
energy without entropy = 82530.58385768 energy(sigma->0) = 82530.59158911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 286) ---------------------------------------
POTLOK: cpu time 1.7219: real time 1.7216
CMBJ = 1.4439
SETDIJ: cpu time 17.4308: real time 17.4280
TRIAL : cpu time 4695.4867: real time 4695.1727
CORREC: cpu time 0.0478: real time 0.0478
CHARGE: cpu time 1138.1290: real time 1137.9409
--------------------------------------------
LOOP: cpu time 5852.8180: real time 5852.3129
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3351122E-02 (-0.3867028E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.61028142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64976363
PAW double counting = 136797.95314507 -68312.40963018
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.08493953
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59880595 eV
energy without entropy = 82530.58720774 energy(sigma->0) = 82530.59493988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 287) ---------------------------------------
POTLOK: cpu time 1.7229: real time 1.7227
CMBJ = 1.4439
SETDIJ: cpu time 17.6634: real time 17.6607
TRIAL : cpu time 4938.8017: real time 4938.2070
CORREC: cpu time 0.0471: real time 0.0471
CHARGE: cpu time 1138.0307: real time 1137.8930
--------------------------------------------
LOOP: cpu time 6096.2680: real time 6095.5327
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2797193E-02 (-0.3854917E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78334406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65359395
PAW double counting = 136798.03831944 -68312.48507938
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -5825.92823064
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59600875 eV
energy without entropy = 82530.58441161 energy(sigma->0) = 82530.59214304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 288) ---------------------------------------
POTLOK: cpu time 1.7205: real time 1.7202
CMBJ = 1.4439
SETDIJ: cpu time 17.6816: real time 17.6780
TRIAL : cpu time 4752.4006: real time 4752.3841
CORREC: cpu time 0.0468: real time 0.0468
CHARGE: cpu time 850.3067: real time 850.1110
--------------------------------------------
LOOP: cpu time 5622.1565: real time 5621.9405
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3634958E-02 (-0.3868285E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.61016327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65026429
PAW double counting = 136797.94582377 -68312.40309107
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -5828.08393837
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59964371 eV
energy without entropy = 82530.58804550 energy(sigma->0) = 82530.59577764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 289) ---------------------------------------
POTLOK: cpu time 1.7296: real time 1.7294
CMBJ = 1.4439
SETDIJ: cpu time 17.6816: real time 17.6792
TRIAL : cpu time 4718.1320: real time 4717.8574
CORREC: cpu time 0.0476: real time 0.0476
CHARGE: cpu time 1138.7134: real time 1138.5891
--------------------------------------------
LOOP: cpu time 5876.3047: real time 5875.9032
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2679447E-02 (-0.3856194E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78368646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65415037
PAW double counting = 136798.02919577 -68312.47659176
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -5825.92685310
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59696426 eV
energy without entropy = 82530.58536713 energy(sigma->0) = 82530.59309855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 290) ---------------------------------------
POTLOK: cpu time 1.7298: real time 1.7296
CMBJ = 1.4439
SETDIJ: cpu time 17.6711: real time 17.6691
TRIAL : cpu time 4789.2379: real time 4788.6287
CORREC: cpu time 0.0477: real time 0.0477
CHARGE: cpu time 1126.2730: real time 1126.1361
--------------------------------------------
LOOP: cpu time 5934.9600: real time 5934.2118
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3279113E-02 (-0.3869165E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6093138 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.61008309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65068839
PAW double counting = 136797.94766001 -68312.40562899
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.08314132
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60024338 eV
energy without entropy = 82530.58864516 energy(sigma->0) = 82530.59637730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 291) ---------------------------------------
POTLOK: cpu time 1.7287: real time 1.7284
CMBJ = 1.4439
SETDIJ: cpu time 17.6863: real time 17.6833
TRIAL : cpu time 4740.1893: real time 4740.0543
CORREC: cpu time 0.0461: real time 0.0461
CHARGE: cpu time 1171.3544: real time 1171.2201
--------------------------------------------
LOOP: cpu time 5931.0052: real time 5930.7325
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2656164E-02 (-0.3857093E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6091059 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78367703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65458887
PAW double counting = 136798.02937652 -68312.47746282
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -5825.92598777
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59758721 eV
energy without entropy = 82530.58599009 energy(sigma->0) = 82530.59372150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 292) ---------------------------------------
POTLOK: cpu time 1.7197: real time 1.7194
CMBJ = 1.4439
SETDIJ: cpu time 18.0011: real time 17.9985
TRIAL : cpu time 4879.8885: real time 4879.4200
CORREC: cpu time 0.0472: real time 0.0472
CHARGE: cpu time 1137.4628: real time 1137.3615
--------------------------------------------
LOOP: cpu time 6037.1200: real time 6036.5474
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3508246E-02 (-0.3870517E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092964 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.61020574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65108769
PAW double counting = 136797.93091095 -68312.38951120
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.08193459
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60109546 eV
energy without entropy = 82530.58949724 energy(sigma->0) = 82530.59722939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 293) ---------------------------------------
POTLOK: cpu time 1.7179: real time 1.7176
CMBJ = 1.4439
SETDIJ: cpu time 17.4165: real time 17.4141
TRIAL : cpu time 4802.4377: real time 4802.0673
CORREC: cpu time 0.0460: real time 0.0460
CHARGE: cpu time 1128.4409: real time 1128.2801
--------------------------------------------
LOOP: cpu time 5950.0593: real time 5949.5255
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2860170E-02 (-0.3858264E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6090831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78385092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65497724
PAW double counting = 136798.01855867 -68312.46712737
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -5825.92507178
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59823529 eV
energy without entropy = 82530.58663817 energy(sigma->0) = 82530.59436958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 294) ---------------------------------------
POTLOK: cpu time 1.7985: real time 1.7982
CMBJ = 1.4439
SETDIJ: cpu time 17.6878: real time 17.6849
TRIAL : cpu time 4708.9641: real time 4708.7830
CORREC: cpu time 0.0478: real time 0.0478
CHARGE: cpu time 1148.3775: real time 1148.2210
--------------------------------------------
LOOP: cpu time 5876.8767: real time 5876.5359
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2930769E-02 (-0.3871082E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092764 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60931441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65134443
PAW double counting = 136797.94295885 -68312.40222881
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.08234235
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60116606 eV
energy without entropy = 82530.58956784 energy(sigma->0) = 82530.59729998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 295) ---------------------------------------
POTLOK: cpu time 1.7310: real time 1.7307
CMBJ = 1.4439
SETDIJ: cpu time 17.9082: real time 17.9053
TRIAL : cpu time 4905.8778: real time 4905.4695
CORREC: cpu time 0.0473: real time 0.0474
CHARGE: cpu time 1135.5071: real time 1135.3677
--------------------------------------------
LOOP: cpu time 6061.0720: real time 6060.5212
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2917541E-02 (-0.3858732E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6090675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78246700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65527253
PAW double counting = 136798.02453790 -68312.47395863
entropy T*S EENTRO = 0.01159711
eigenvalues EBANDS = -5825.92588574
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59824852 eV
energy without entropy = 82530.58665141 energy(sigma->0) = 82530.59438281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 296) ---------------------------------------
POTLOK: cpu time 1.7289: real time 1.7287
CMBJ = 1.4439
SETDIJ: cpu time 17.6975: real time 17.6950
TRIAL : cpu time 4852.2445: real time 4852.1707
CORREC: cpu time 0.0477: real time 0.0477
CHARGE: cpu time 1122.1047: real time 1121.9545
--------------------------------------------
LOOP: cpu time 5993.8239: real time 5993.5971
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3427954E-02 (-0.3872113E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092580 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60846642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65180760
PAW double counting = 136797.92907697 -68312.38917015
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.08231987
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60167647 eV
energy without entropy = 82530.59007825 energy(sigma->0) = 82530.59781040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 297) ---------------------------------------
POTLOK: cpu time 1.7226: real time 1.7224
CMBJ = 1.4439
SETDIJ: cpu time 17.7504: real time 17.7477
TRIAL : cpu time 4701.7450: real time 4701.6949
CORREC: cpu time 0.0478: real time 0.0477
CHARGE: cpu time 1135.9205: real time 1135.7578
--------------------------------------------
LOOP: cpu time 5857.1870: real time 5856.9713
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2998241E-02 (-0.3859803E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6090458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78170630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65568657
PAW double counting = 136798.01507933 -68312.46523870
entropy T*S EENTRO = 0.01159711
eigenvalues EBANDS = -5825.92589212
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59867823 eV
energy without entropy = 82530.58708112 energy(sigma->0) = 82530.59481253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 298) ---------------------------------------
POTLOK: cpu time 1.8702: real time 1.8698
CMBJ = 1.4439
SETDIJ: cpu time 17.6972: real time 17.6940
TRIAL : cpu time 4968.0339: real time 4967.6949
CORREC: cpu time 0.0432: real time 0.0432
CHARGE: cpu time 1129.9929: real time 1129.8822
--------------------------------------------
LOOP: cpu time 6117.6399: real time 6117.1867
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3040119E-02 (-0.3872624E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60742356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65220456
PAW double counting = 136797.94555796 -68312.40638311
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.08298584
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60171835 eV
energy without entropy = 82530.59012013 energy(sigma->0) = 82530.59785228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 299) ---------------------------------------
POTLOK: cpu time 1.7171: real time 1.7169
CMBJ = 1.4439
SETDIJ: cpu time 17.8035: real time 17.8017
TRIAL : cpu time 4713.3435: real time 4713.3168
CORREC: cpu time 0.0470: real time 0.0470
CHARGE: cpu time 858.4322: real time 858.2216
--------------------------------------------
LOOP: cpu time 5591.3454: real time 5591.1062
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3020386E-02 (-0.3860310E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6090288 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.78036690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65610789
PAW double counting = 136798.02596167 -68312.47703820
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -5825.92671595
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59869796 eV
energy without entropy = 82530.58710086 energy(sigma->0) = 82530.59483226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 300) ---------------------------------------
POTLOK: cpu time 1.7229: real time 1.7227
CMBJ = 1.4439
SETDIJ: cpu time 17.7225: real time 17.7198
TRIAL : cpu time 4691.0653: real time 4690.6467
CORREC: cpu time 0.0487: real time 0.0487
EDDIAG: cpu time 269.2980: real time 269.3432
CHARGE: cpu time 1133.3959: real time 1133.2870
--------------------------------------------
LOOP: cpu time 6113.2562: real time 6112.7708
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3745186E-02 (-0.3873710E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6092220 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.60715031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65296791
PAW double counting = 136797.93040004 -68312.39209927
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.08242354
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60244315 eV
energy without entropy = 82530.59084493 energy(sigma->0) = 82530.59857708
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.7171
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089
(the norm of the test charge is 1.0000)
1 -90.6527 2 -94.5993 3 -89.9653 4 -88.9490 5 -88.5445
6 -89.6597 7 -88.5473 8 -89.5804 9 -87.3185 10 -90.2860
11 -89.5884 12 -89.1860 13 -88.0259 14 -88.2313 15 -88.7821
16 -87.7929 17 -88.8848 18 -87.2463 19 -89.4128 20 -90.5254
21 -89.4197 22 -88.4766 23 -88.5286 24 -89.2570 25 -88.3620
26 -89.2317 27 -88.3357 28 -89.7054 29 -89.5189 30 -89.1765
31 -88.7151 32 -87.3189 33 -88.8820 34 -88.4906 35 -88.6538
36 -87.7282 37 -89.1895 38 -89.0534 39 -88.8726 40 -86.8362
41 -82.3887 42 -87.9260 43 -86.9240 44 -88.1111 45 -82.2809
46 -89.4773 47 -89.3598 48 -89.5362 49 -86.9576 50 -88.0953
51 -89.2985 52 -87.2769 53 -88.7929 54 -87.8904 55 -94.7098
56 -90.2293 57 -90.5090 58 -89.8445 59 -88.4852 60 -91.0509
61 -88.8763 62 -89.0800 63 -88.5354 64 -89.9264 65 -89.1246
66 -89.2302 67 -88.8583 68 -86.4932 69 -89.0165 70 -88.5190
71 -88.3648 72 -87.9833 73 -89.9349 74 -91.0627 75 -90.7827
76 -88.4358 77 -87.8495 78 -90.8492 79 -88.2199 80 -89.1270
81 -88.2716 82 -45.1715 83 -44.0101 84 -43.1020 85 -46.1966
86 -45.9383 87 -43.8025 88 -43.2535 89 -42.1793 90 -40.5304
91 -42.7642 92 -41.9638 93 -42.6723 94 -42.1829 95 -42.7352
96 -43.1122 97 -42.6299 98 -43.6231 99 -40.6326 100 -43.6825
101 -43.6816 102 -42.5686 103 -43.4718 104 -43.4876 105 -43.1853
106 -42.4165 107 -39.6740 108 -39.2781 109 -42.4139 110 -41.6758
111 -42.5821 112 -41.6988 113 -42.0317 114 -42.8008 115 -42.4918
116 -42.9234 117 -41.7832 118 -43.5018 119 -43.2776 120 -43.1488
121 -45.2888 122 -43.6545 123 -43.7229 124 -42.8093 125 -41.9656
126 -42.1582 127 -42.9420 128 -42.3558 129 -43.2207 130 -42.3947
131 -42.5349 132 -43.1154 133 -42.8362 134 -43.1471 135 -42.2478
136 -43.4251 137 -44.0549 138 -43.3572 139 -43.4238 140 -43.1835
141 -43.0555 142 -42.6047 143 -42.5028 144 -42.0518 145 -40.9305
146 -41.6415 147 -42.1650 148 -42.1523 149 -42.8599 150 -43.2177
151 -41.6486 152 -42.8041 153 -40.9372 154 -43.0736 155 -43.0771
156 -42.6047 157 -43.1982 158 -42.6576 159 -43.2309 160 -40.3173
161 -40.3671 162 -39.0799 163 -39.2016 164 -41.8379 165 -38.6687
166 -41.9067 167 -42.7873 168 -41.2984 169 -42.2070 170 -39.6725
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORLOC: cpu time 1.1918: real time 1.1917
FORNL : cpu time 452.7881: real time 452.8139
FORCOR: cpu time 19.1361: real time 19.1343
OFIELD: cpu time 0.0031: real time 0.0031
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2884.22
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length of vectors
14.436000000 14.436000001 15.981000000 0.079987568 0.079987568 0.062574307
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-.365E+02 0.591E+02 -.350E+02 0.452E+02 -.771E+02 0.466E+02 -.807E+01 0.208E+02 -.142E+02
-.315E+02 -.631E+02 -.326E+02 0.444E+02 0.801E+02 0.456E+02 -.134E+02 -.173E+02 -.141E+02
0.712E+02 0.271E+00 0.335E+02 -.908E+02 -.530E+00 -.502E+02 0.225E+02 0.375E+01 0.131E+02
-.287E+02 0.674E+02 0.374E+02 0.431E+02 -.805E+02 -.515E+02 -.131E+02 0.184E+02 0.138E+02
-.411E+02 -.596E+02 0.324E+02 0.489E+02 0.821E+02 -.548E+02 -.869E+01 -.194E+02 0.107E+02
0.717E+02 0.481E+01 -.315E+02 -.912E+02 0.114E+00 0.467E+02 0.223E+02 -.242E+01 -.136E+02
-.377E+02 0.590E+02 -.322E+02 0.454E+02 -.773E+02 0.476E+02 -.803E+01 0.208E+02 -.136E+02
-.319E+02 -.645E+02 -.339E+02 0.431E+02 0.830E+02 0.508E+02 -.143E+02 -.172E+02 -.129E+02
0.707E+02 -.174E+01 0.405E+02 -.906E+02 0.159E+00 -.514E+02 0.220E+02 0.344E+01 0.149E+02
-.324E+02 0.649E+02 0.392E+02 0.455E+02 -.786E+02 -.490E+02 -.131E+02 0.180E+02 0.153E+02
-.389E+02 -.592E+02 0.376E+02 0.468E+02 0.791E+02 -.500E+02 -.844E+01 -.202E+02 0.142E+02
-.148E+02 0.456E+02 0.233E+02 0.274E+02 -.636E+02 -.359E+02 -.619E+01 0.893E+01 0.605E+01
-.355E+02 0.431E+02 -.299E+02 0.409E+02 -.546E+02 0.369E+02 -.914E+01 0.189E+02 -.115E+02
-----------------------------------------------------------------------------------------------
0.322E+01 0.461E+01 0.663E+01 0.206E-12 -.102E-11 0.298E-12 0.504E+01 -.842E+01 -.383E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.20405 0.00649 1.77918 -3.068421 0.190652 0.885626
-1.07387 1.89674 3.54282 -6.358662 -15.395921 -5.610984
1.30462 2.26188 0.00087 -1.890951 -1.541485 2.316973
2.20270 0.00647 7.09844 -0.842129 -0.681524 -1.803998
13.32632 1.90113 8.87036 -1.288163 -1.018223 -1.468777
1.33323 2.29247 5.33684 -2.801321 -2.367355 -3.296432
2.19821 0.00046 12.43110 -0.296578 -0.694232 1.154718
13.33268 1.90336 14.21409 -0.695156 -0.870114 2.680202
1.29983 2.25876 10.65316 -1.667068 -3.341154 0.979115
-0.20302 4.17124 1.77002 -1.268583 -2.910657 0.984136
10.92435 6.07729 3.53650 0.059202 -0.791754 -0.555610
-1.09685 6.43585 15.97627 -0.498234 -0.716440 1.091971
-0.23915 4.15956 7.09819 -2.447433 -2.162728 -3.050673
-3.50568 6.07588 8.87934 -0.661225 0.013641 -0.575669
-1.10890 6.42606 5.31339 -1.243147 -0.881962 -1.836494
-0.20571 4.16539 12.43903 -1.774907 -1.123355 2.388119
10.92938 6.07175 14.21062 -0.256539 -0.084932 1.128938
-1.10293 6.42753 10.65916 -3.033120 0.211978 0.969601
-2.61457 8.33752 1.76962 -0.179677 0.075175 0.156145
8.52204 10.24144 3.54539 -2.284714 2.338660 -0.951036
-3.50302 10.60613 0.00393 -0.769192 0.082563 0.912933
-2.61078 8.33458 7.10089 -0.663623 0.286139 -1.072756
-5.91422 10.24705 8.87535 -0.139162 0.582584 -0.796531
-3.50791 10.59585 5.32361 -0.900346 0.168733 -1.103369
-2.61360 8.33429 12.43634 -0.431841 0.261284 0.836003
-5.91002 10.24376 14.21111 -0.602912 0.740031 1.508457
-3.50871 10.59457 10.65627 -0.407314 -0.178051 0.193760
7.00598 0.00292 1.77517 1.179732 0.086910 0.285460
3.71920 1.91395 3.55556 -1.154207 -0.595063 -0.909159
6.11794 2.26426 15.98088 0.279812 -0.519127 0.923136
7.01238 0.00040 7.10284 0.710836 0.075113 -1.185750
3.71194 1.90956 8.88044 0.415203 -3.066145 -1.118322
6.12052 2.26755 5.32842 0.632309 -0.837469 -1.355063
-0.20845 12.49915 12.43403 0.464619 0.023721 0.859952
3.71005 1.90772 14.20930 -0.388132 -0.753436 1.703393
6.11811 2.25804 10.65617 1.202062 -1.574560 0.454049
4.60551 4.16797 1.77288 0.035984 -0.291893 0.128169
1.30214 6.07446 3.54727 -0.751902 -0.387220 -1.405684
3.71175 6.43107 0.00285 0.011685 0.316060 1.387726
4.61385 4.17747 7.11560 2.662941 -2.635831 -3.999903
1.29705 6.05006 8.88754 -15.250949 2.402400 -5.316171
3.71607 6.43223 5.31928 0.561418 0.656990 -3.655675
4.61315 4.16341 12.43544 2.204520 -2.004971 3.470353
1.31076 6.07411 14.20414 -0.892484 0.148241 2.589540
3.75031 6.45152 10.65761 8.196436 6.397204 11.600340
2.19051 8.33091 1.77196 0.758271 1.141464 0.248736
-1.10330 10.23957 3.54687 -0.043187 0.575242 -0.568753
1.30375 10.60324 0.00383 0.885754 0.707124 1.291077
2.20782 8.32987 7.10407 -0.160082 4.087443 -4.265684
-1.10150 10.24159 8.87915 -0.779333 0.984803 -0.520653
1.30218 10.58985 5.32811 0.950150 1.355310 -1.855632
2.21406 8.33610 12.43800 -0.229974 2.434363 3.026040
-1.09877 10.23969 14.20982 -0.248266 0.526695 1.055320
1.30441 10.59232 10.65814 -0.350324 1.516853 0.522490
4.56477 12.48076 1.77189 11.280297 4.020727 12.533478
8.52057 1.90508 3.54883 2.296065 -0.721580 -0.654501
10.91856 2.25037 15.97344 1.358018 -1.846502 2.780489
4.59969 12.49367 7.10692 0.839218 0.671324 -3.640588
8.52279 1.90736 8.87751 0.705892 -0.186139 -0.739427
10.92819 2.25027 5.32453 2.657307 -2.614792 -3.882814
4.60578 12.50055 12.43369 0.334034 0.325816 1.392262
8.51807 1.91120 14.19930 0.715007 -0.169964 1.317651
10.92915 2.26230 10.65551 -0.235988 -0.535227 0.088546
9.41668 4.16334 1.77181 1.332238 -1.170988 0.536362
6.11907 6.07362 3.54398 0.361713 0.688820 -0.934939
8.52697 6.43000 0.00296 0.111171 -0.013932 0.837284
9.42214 4.16609 7.09904 0.918584 -0.692540 -1.329831
6.13620 6.08379 8.87630 4.909394 0.532122 -1.398572
8.52464 6.42887 5.32032 0.394248 -0.026327 -1.202435
9.41517 4.16933 12.43354 0.581375 -0.321670 0.879087
6.12047 6.07617 14.21337 0.730195 0.483029 1.817262
8.53276 6.43560 10.65744 0.963671 -0.018603 0.292838
7.01451 8.33368 1.77273 -0.180426 1.906635 0.383643
3.69693 10.22793 3.54628 2.334769 4.653793 -1.684977
6.12208 10.59387 0.00185 -0.972765 2.964732 3.359356
7.01144 8.34298 7.09127 1.176312 1.422262 -1.813906
3.70956 10.23848 8.88452 0.637910 3.221260 -1.009351
6.10771 10.59974 5.30616 -0.726574 3.589301 -3.830398
7.01643 8.33608 12.43592 1.028264 0.970839 1.361521
3.70613 10.24770 14.21671 0.502790 1.468524 2.244744
6.11809 10.59458 10.65765 0.380537 0.958836 0.328503
1.25522 1.19889 1.23001 -6.518609 -2.694847 4.219448
3.14181 0.50051 3.01269 -4.680820 0.567908 -1.577294
2.84761 2.49844 4.79889 -3.426532 -3.937174 -4.649613
-1.14907 2.97460 2.31674 -1.233809 -13.704121 4.157195
0.45014 1.76893 4.08319 -12.178978 -6.773697 -6.818809
0.74054 3.67994 0.54052 -3.273984 -4.641106 4.138232
1.26461 1.20404 6.54380 -2.252213 -2.669313 -6.286410
3.14767 0.49650 8.32686 -1.378567 -1.537511 -2.934136
2.80956 2.47217 10.11035 -1.108400 -10.296277 0.383677
-1.17111 2.93990 7.61890 -1.556244 -3.275291 -4.098341
0.40031 1.69708 9.41996 -3.463304 -2.741537 -0.780633
0.76646 3.69816 5.90661 -4.710922 -5.914559 -5.848868
1.25023 1.19076 11.87849 -0.120963 -2.759683 1.712645
3.14222 0.49495 13.65982 -1.513519 -0.053062 1.998745
2.81493 2.47917 15.43953 -2.449617 -2.827256 2.546986
-1.15277 2.97208 12.98920 -0.369893 -1.884843 4.252645
0.40893 1.68716 14.75237 -3.046183 -0.919862 6.068312
0.74158 3.67185 11.21345 -6.536862 -7.011157 5.555648
-1.14150 5.37262 1.22437 0.488744 -3.058490 0.861140
0.74007 4.65817 3.00177 -3.185113 -2.571873 -2.115347
0.40513 6.64191 4.77966 -2.509741 -1.579331 -4.925406
-3.56485 7.14163 2.30847 1.046090 -0.507395 0.760087
-1.99862 5.87143 4.07215 -1.532401 -1.622772 -1.227394
-1.66757 7.84987 0.54056 -1.103636 -1.329376 2.018861
-1.18354 5.34096 6.52087 -2.034186 -2.376014 -5.174076
0.63265 4.66628 8.36501 -12.213170 -5.799739 -8.188827
0.40454 6.66094 10.11191 -13.055114 3.531484 2.842858
-3.55369 7.13909 7.65101 0.364647 0.096010 -1.110099
-1.99892 5.85614 9.42860 -4.669393 0.598362 0.023428
-1.66293 7.83919 5.87615 -2.371612 -0.862462 -2.037823
-1.14663 5.36200 11.88681 -2.519513 -0.925301 2.354241
0.74005 4.65713 13.66687 -3.059923 -0.521752 4.462319
0.41086 6.65700 15.42724 -1.665245 -1.334518 2.111241
-3.55722 7.13734 12.98370 0.729300 0.134320 2.547489
-1.99576 5.85537 14.75126 -1.516547 0.094336 3.371438
-1.67120 7.84092 11.20784 -3.339287 0.023119 2.334938
-3.55407 9.54076 1.23046 0.037351 0.724547 0.110126
-1.66860 8.82381 2.99969 -1.080636 1.480664 -1.458059
-1.99962 10.81244 4.77583 -1.288429 -0.566017 -2.500358
-5.95270 11.30293 2.31417 -6.570499 4.659516 2.059396
-4.40614 10.02523 4.09494 -3.030588 2.607186 -0.929376
-4.06541 12.02356 0.54930 -3.268071 -0.886243 2.872975
-3.55401 9.52916 6.54969 0.200929 0.637245 -2.827423
-1.66545 8.82760 8.32804 -2.914952 2.617407 -2.223898
-2.00165 10.81364 10.10619 -1.405918 -0.726094 -0.697173
-5.95993 11.31531 7.65118 0.117945 0.487234 -2.448557
-4.40839 10.02338 9.42843 -1.155764 1.423926 0.046815
-4.06910 12.01075 5.87386 -2.722920 -1.492115 -2.198474
-3.55525 9.53165 11.88654 0.679725 0.322286 0.433926
-1.66619 8.82418 13.66459 -1.523575 1.806051 1.382768
-1.99371 10.81646 15.43872 -1.133473 -0.768407 0.970260
-5.96027 11.30435 12.98080 0.576596 0.207902 3.270746
-4.40129 10.03052 14.75708 -1.737124 1.783266 2.947182
-4.07229 12.00976 11.20570 -1.072023 -2.370894 1.671854
6.06463 1.20242 1.22990 2.036697 -0.558780 0.178075
7.95161 0.49042 3.00454 3.406074 1.193662 -1.195631
7.63065 2.48231 4.78077 1.988771 -2.383783 -3.009985
3.66293 2.97090 2.32043 -0.384781 -1.480319 0.542788
5.23152 1.69469 4.09180 -0.699922 0.070277 -1.034200
5.55003 3.68020 0.54205 -0.174416 -1.800023 2.282214
6.07189 1.19597 6.55066 2.456438 -1.226629 -3.205401
7.95775 0.49238 8.33041 0.560867 1.357511 -2.525281
7.62430 2.47905 10.10632 1.385596 -2.457570 -0.811009
3.67392 2.97563 7.65657 2.684142 -7.215609 -5.025611
5.21781 1.68330 9.43220 1.198604 -2.354165 0.059859
5.55778 3.67883 5.88433 1.567689 -3.185288 -3.326509
6.06902 1.19540 11.88554 2.412710 -1.484414 0.833676
7.95374 0.49230 13.66138 0.442587 1.195613 1.525783
7.62830 2.47849 15.43706 0.833462 -1.922206 1.427667
3.66061 2.97455 12.98093 1.693622 -3.542404 5.635231
5.22098 1.69194 14.75029 -0.453462 0.097720 3.159904
5.55398 3.67380 11.20633 4.378970 -5.224225 3.791215
3.66174 5.36617 1.22976 1.043884 -0.178142 0.260752
5.55180 4.65780 3.00079 0.017962 0.889441 -1.908740
5.22236 6.65236 4.76944 0.921662 0.648820 -4.857983
1.24501 7.13303 2.31337 1.114546 0.340499 0.249707
2.81244 5.86493 4.09228 -1.191636 0.921856 -3.220456
3.14202 7.84521 0.54630 0.056572 0.943790 2.852072
3.67460 5.36670 6.54429 4.062946 -2.224226 -12.636963
5.58034 4.66687 8.32828 7.927927 -2.809199 -5.168933
5.26849 6.68858 10.11896 12.072031 3.668246 2.551514
1.27784 7.11783 7.65116 -7.107709 6.483996 -9.426414
3.15498 7.84550 5.87640 0.572326 3.240769 -6.674416
3.68460 5.38439 11.89711 5.865632 -1.616576 13.715665
5.55314 4.66076 13.66462 1.644032 0.245432 3.567402
5.22240 6.64847 15.44145 0.046148 0.164926 2.235429
1.27364 7.12777 12.96662 -1.148266 2.257861 6.947046
2.81835 5.85529 14.75327 -1.063080 1.243092 5.445393
3.20469 7.86904 11.23723 0.455809 9.065618 9.478158
1.25358 9.53359 1.22730 2.898554 1.842935 0.463793
3.13200 8.80833 3.00861 1.425354 5.478900 -2.050237
2.80944 10.80892 4.77905 4.093944 3.923913 -5.740066
-1.15291 11.30439 2.31872 1.781529 0.562574 0.727134
0.40386 10.02083 4.09767 0.506106 2.892193 -1.242804
0.73076 12.01669 0.54443 1.788096 -0.537859 2.819845
1.25732 9.52029 6.55465 1.057393 4.097516 -5.046005
3.14598 8.82104 8.33747 0.817479 11.877808 -5.298994
2.81114 10.81591 10.10947 -0.309446 2.725784 -0.606941
-1.14788 11.30598 7.65191 1.079218 0.728169 -1.081918
0.40547 10.02236 9.42944 -2.263030 4.651348 0.271262
0.74122 12.00474 5.87843 1.437181 -0.063853 -2.261052
1.26282 9.52265 11.88130 0.276909 3.554169 2.211340
3.12961 8.83185 13.68773 0.062798 4.158313 3.621025
2.81437 10.82943 15.44498 1.594280 1.221597 3.376646
-1.15155 11.30192 12.97995 1.190019 0.393707 2.523032
0.41212 10.02808 14.75189 -0.348872 2.283898 3.214141
0.73818 12.00571 11.20848 -0.322781 -0.180672 1.692581
10.82717 1.15985 1.19426 10.520639 -3.827653 8.428338
12.44002 2.45211 4.77193 -0.083818 -12.041175 -10.960909
8.47103 2.96894 2.32017 4.519329 -1.876363 1.178909
10.03122 1.68291 4.09238 8.616831 -3.114745 -3.385459
10.36139 3.66702 0.54594 1.454903 -4.069488 3.609441
10.87655 1.18765 6.55294 4.087113 -0.869110 -7.636576
12.75951 0.47935 8.33977 -1.128613 1.040453 -4.742764
12.43386 2.48498 10.09881 -2.384264 -2.741779 -1.190002
8.47750 2.97121 7.64918 3.397656 -1.130728 -1.620204
10.02945 1.69012 9.42839 -0.055425 0.801968 -0.496100
10.37256 3.66806 5.87490 1.386418 -4.186595 -3.160066
10.88407 1.19521 11.88108 1.550294 -0.166903 0.881684
12.76825 0.48921 13.66298 -0.821361 0.944472 3.935964
12.43706 2.46393 15.44989 -0.529935 -4.571016 5.461372
8.45952 2.97755 12.97287 2.649025 -0.764268 2.788255
10.03587 1.70576 14.72130 1.174456 0.097076 4.629574
10.36383 3.67500 11.20930 -0.554523 -1.959079 1.534234
8.47616 5.36520 1.22988 2.314978 -0.638279 0.208641
10.36314 4.65729 2.99805 1.176085 -2.178040 -1.162470
10.03279 6.64602 4.77113 -0.569988 -1.606764 -2.585613
6.07042 7.13512 2.31298 1.730085 2.394991 0.535979
7.62704 5.85707 4.09096 0.436770 1.318278 -1.012451
7.95785 7.84668 0.54148 -0.929178 0.595150 2.442605
8.47977 5.35921 6.54333 3.133007 -0.576614 -3.242102
10.36117 4.66258 8.33020 -0.502888 0.070181 -2.606859
10.04118 6.65305 10.11226 -0.665800 -1.019760 -0.778942
6.07415 7.14412 7.64571 6.956130 3.062442 -3.952956
7.64565 5.86364 9.42086 3.436795 1.117191 0.118545
7.96124 7.84291 5.86985 0.059547 0.569573 -2.091311
8.47879 5.37010 11.88389 3.120674 -0.355779 0.845130
10.35809 4.65795 13.66532 -0.316178 0.325368 1.538702
10.03647 6.64587 15.44174 -0.677388 -1.331222 1.042402
6.07328 7.13910 12.98457 3.871727 1.827021 4.717062
7.62934 5.85500 14.75565 0.399809 1.323738 3.136130
7.96577 7.84802 11.20979 1.342446 0.084332 1.968470
6.07108 9.53381 1.23029 0.671897 6.653433 2.365127
7.96170 8.82308 2.99875 -2.243143 4.895744 -1.433231
7.62124 10.80933 4.77167 -5.445734 4.346040 -6.416553
3.60233 11.27929 2.30251 11.682226 9.424435 4.275727
5.20320 10.00547 4.09229 0.627373 11.517481 -4.303366
5.52826 12.01051 0.53420 0.421278 3.803498 15.292644
6.06677 9.53372 6.53753 2.283844 4.382490 -5.677380
7.95616 8.83588 8.31990 0.615598 2.898284 -2.658137
7.62359 10.81602 10.10573 -0.512146 -0.329480 -1.070870
3.65434 11.29862 7.65348 2.834929 3.510209 -3.642602
5.21783 10.02308 9.43036 1.234805 5.323223 -0.362664
5.54511 12.00588 5.87931 -0.945858 3.113217 -11.699671
6.07400 9.53245 11.88774 2.787850 2.521914 1.627382
7.95665 8.82813 13.66905 -0.314185 2.519115 1.837285
7.62857 10.82089 15.44010 -3.062403 1.350853 4.061847
3.66124 11.30409 12.98192 2.084922 1.871658 3.965419
5.21833 10.02760 14.75648 0.005337 4.248270 5.499692
5.55236 12.00802 11.20808 -0.560528 -0.311780 1.829843
2.88007 5.74593 9.39239 6.381914 -9.044921 -6.554773
12.82851 0.37505 3.03858 -3.720490 7.399220 -4.533379
-----------------------------------------------------------------------------------
total drift: 8.258405 -3.813278 2.801340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 82530.6024431486 eV
energy without entropy= 82530.5908449295 energy(sigma->0) = 82530.59857708
--------------------------------------------------------------------------------------------------------
CMBJ = 1.4439
POTLOK: cpu time 19.4095: real time 19.4076
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time**********: real time**********
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 16.1 %
volume of typ 2: 9.0 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.577 0.919 0.492 1.989
2 0.589 0.932 0.482 2.004
3 0.578 0.920 0.493 1.991
4 0.577 0.920 0.493 1.991
5 0.577 0.918 0.491 1.987
6 0.578 0.922 0.495 1.994
7 0.577 0.920 0.493 1.990
8 0.577 0.920 0.493 1.990
9 0.577 0.919 0.492 1.988
10 0.577 0.920 0.493 1.990
11 0.578 0.921 0.494 1.993
12 0.577 0.919 0.492 1.989
13 0.578 0.923 0.495 1.996
14 0.577 0.920 0.493 1.991
15 0.577 0.921 0.494 1.992
16 0.577 0.919 0.492 1.989
17 0.577 0.920 0.493 1.991
18 0.578 0.920 0.492 1.990
19 0.577 0.920 0.492 1.989
20 0.577 0.920 0.493 1.991
21 0.577 0.920 0.493 1.990
22 0.577 0.920 0.493 1.991
23 0.577 0.920 0.493 1.990
24 0.577 0.920 0.493 1.991
25 0.577 0.920 0.493 1.990
26 0.577 0.920 0.493 1.990
27 0.577 0.919 0.493 1.989
28 0.577 0.920 0.493 1.991
29 0.577 0.919 0.491 1.988
30 0.577 0.920 0.493 1.989
31 0.577 0.921 0.494 1.992
32 0.577 0.920 0.493 1.991
33 0.577 0.919 0.492 1.989
34 0.578 0.921 0.494 1.992
35 0.577 0.920 0.493 1.990
36 0.577 0.921 0.493 1.991
37 0.577 0.920 0.493 1.991
38 0.577 0.920 0.493 1.990
39 0.577 0.920 0.493 1.991
40 0.575 0.915 0.490 1.980
41 0.591 0.921 0.452 1.964
42 0.577 0.920 0.494 1.991
43 0.577 0.919 0.491 1.987
44 0.577 0.920 0.493 1.990
45 0.590 0.922 0.454 1.966
46 0.578 0.921 0.493 1.992
47 0.577 0.920 0.493 1.990
48 0.577 0.920 0.493 1.990
49 0.577 0.918 0.491 1.986
50 0.577 0.920 0.493 1.991
51 0.577 0.919 0.492 1.988
52 0.577 0.920 0.493 1.989
53 0.577 0.920 0.493 1.990
54 0.577 0.920 0.493 1.991
55 0.590 0.933 0.482 2.004
56 0.577 0.920 0.492 1.989
57 0.577 0.920 0.493 1.990
58 0.578 0.921 0.493 1.992
59 0.577 0.920 0.493 1.991
60 0.577 0.919 0.492 1.988
61 0.577 0.920 0.493 1.990
62 0.578 0.921 0.493 1.992
63 0.577 0.920 0.493 1.990
64 0.578 0.921 0.493 1.991
65 0.578 0.921 0.494 1.992
66 0.578 0.921 0.494 1.992
67 0.577 0.918 0.492 1.987
68 0.577 0.918 0.491 1.986
69 0.577 0.920 0.493 1.991
70 0.577 0.920 0.492 1.989
71 0.577 0.920 0.493 1.990
72 0.578 0.921 0.494 1.992
73 0.578 0.921 0.494 1.992
74 0.578 0.920 0.491 1.989
75 0.578 0.921 0.493 1.992
76 0.577 0.920 0.493 1.990
77 0.577 0.920 0.493 1.991
78 0.576 0.917 0.491 1.985
79 0.577 0.919 0.492 1.989
80 0.578 0.921 0.493 1.992
81 0.577 0.920 0.493 1.991
82 1.268 3.079 0.006 4.353
83 1.267 3.075 0.006 4.348
84 1.268 3.073 0.007 4.347
85 1.269 3.075 0.007 4.350
86 1.268 3.082 0.006 4.356
87 1.268 3.074 0.006 4.349
88 1.267 3.075 0.006 4.349
89 1.268 3.076 0.006 4.350
90 1.267 3.073 0.006 4.347
91 1.268 3.075 0.007 4.349
92 1.267 3.076 0.006 4.349
93 1.268 3.075 0.006 4.349
94 1.268 3.076 0.006 4.350
95 1.267 3.076 0.006 4.350
96 1.268 3.075 0.006 4.349
97 1.268 3.075 0.006 4.349
98 1.268 3.075 0.006 4.349
99 1.267 3.073 0.006 4.346
100 1.268 3.076 0.006 4.350
101 1.268 3.076 0.006 4.350
102 1.268 3.074 0.006 4.348
103 1.268 3.075 0.006 4.349
104 1.268 3.077 0.006 4.352
105 1.268 3.075 0.006 4.349
106 1.268 3.076 0.006 4.350
107 1.267 3.074 0.006 4.347
108 1.269 3.060 0.007 4.336
109 1.268 3.076 0.006 4.350
110 1.268 3.076 0.006 4.350
111 1.267 3.076 0.006 4.350
112 1.267 3.076 0.006 4.350
113 1.268 3.076 0.006 4.350
114 1.268 3.075 0.006 4.349
115 1.268 3.075 0.006 4.349
116 1.268 3.075 0.006 4.349
117 1.268 3.076 0.006 4.350
118 1.268 3.076 0.006 4.350
119 1.268 3.075 0.006 4.349
120 1.268 3.075 0.006 4.349
121 1.268 3.078 0.006 4.352
122 1.268 3.075 0.006 4.349
123 1.268 3.074 0.006 4.348
124 1.268 3.076 0.006 4.350
125 1.267 3.075 0.006 4.349
126 1.268 3.076 0.006 4.349
127 1.267 3.077 0.006 4.350
128 1.267 3.075 0.006 4.349
129 1.267 3.076 0.006 4.350
130 1.267 3.075 0.006 4.349
131 1.268 3.075 0.006 4.349
132 1.268 3.076 0.006 4.350
133 1.268 3.076 0.006 4.350
134 1.268 3.075 0.006 4.349
135 1.268 3.075 0.006 4.349
136 1.268 3.075 0.006 4.349
137 1.268 3.076 0.006 4.350
138 1.268 3.075 0.006 4.349
139 1.268 3.075 0.006 4.350
140 1.268 3.075 0.006 4.349
141 1.268 3.075 0.006 4.349
142 1.267 3.075 0.006 4.349
143 1.268 3.076 0.006 4.350
144 1.268 3.076 0.006 4.350
145 1.267 3.077 0.006 4.351
146 1.268 3.077 0.006 4.351
147 1.267 3.076 0.006 4.349
148 1.268 3.076 0.006 4.350
149 1.268 3.076 0.006 4.350
150 1.268 3.075 0.006 4.349
151 1.268 3.074 0.006 4.348
152 1.268 3.075 0.006 4.349
153 1.268 3.075 0.006 4.349
154 1.268 3.076 0.006 4.350
155 1.268 3.076 0.006 4.350
156 1.268 3.076 0.006 4.350
157 1.268 3.075 0.006 4.349
158 1.267 3.076 0.006 4.350
159 1.268 3.076 0.006 4.350
160 1.267 3.071 0.006 4.344
161 1.268 3.075 0.006 4.349
162 1.270 3.051 0.007 4.327
163 1.268 3.046 0.006 4.320
164 1.267 3.078 0.006 4.351
165 1.268 3.038 0.006 4.312
166 1.267 3.075 0.006 4.349
167 1.268 3.076 0.006 4.350
168 1.268 3.075 0.006 4.349
169 1.268 3.075 0.006 4.349
170 1.268 3.070 0.006 4.344
171 1.267 3.076 0.006 4.350
172 1.268 3.074 0.007 4.349
173 1.268 3.076 0.006 4.350
174 1.268 3.075 0.006 4.349
175 1.267 3.075 0.006 4.349
176 1.268 3.076 0.006 4.350
177 1.267 3.074 0.006 4.348
178 1.267 3.071 0.006 4.344
179 1.268 3.076 0.006 4.350
180 1.268 3.076 0.006 4.350
181 1.267 3.075 0.006 4.349
182 1.267 3.077 0.006 4.351
183 1.267 3.076 0.006 4.350
184 1.268 3.076 0.006 4.350
185 1.268 3.076 0.006 4.351
186 1.268 3.075 0.006 4.349
187 1.268 3.075 0.006 4.349
188 1.268 3.076 0.006 4.350
189 1.268 3.071 0.006 4.346
190 1.270 3.086 0.006 4.362
191 1.268 3.075 0.006 4.349
192 1.268 3.079 0.006 4.353
193 1.268 3.075 0.006 4.349
194 1.268 3.075 0.006 4.349
195 1.268 3.074 0.006 4.349
196 1.268 3.074 0.006 4.348
197 1.268 3.075 0.006 4.349
198 1.267 3.076 0.006 4.350
199 1.267 3.075 0.006 4.348
200 1.267 3.076 0.006 4.350
201 1.268 3.076 0.006 4.350
202 1.268 3.075 0.006 4.349
203 1.268 3.074 0.007 4.348
204 1.268 3.075 0.007 4.350
205 1.267 3.075 0.006 4.349
206 1.268 3.075 0.006 4.350
207 1.268 3.076 0.006 4.350
208 1.268 3.075 0.006 4.349
209 1.268 3.075 0.006 4.350
210 1.268 3.076 0.006 4.350
211 1.268 3.075 0.006 4.350
212 1.267 3.075 0.006 4.349
213 1.267 3.076 0.006 4.349
214 1.268 3.076 0.006 4.350
215 1.268 3.075 0.006 4.349
216 1.268 3.075 0.006 4.350
217 1.267 3.077 0.006 4.351
218 1.268 3.076 0.006 4.350
219 1.267 3.076 0.006 4.350
220 1.268 3.076 0.006 4.350
221 1.268 3.075 0.006 4.349
222 1.268 3.075 0.006 4.349
223 1.267 3.076 0.006 4.350
224 1.268 3.077 0.006 4.351
225 1.268 3.075 0.006 4.349
226 1.268 3.076 0.006 4.350
227 1.271 3.074 0.007 4.352
228 1.268 3.075 0.006 4.349
229 1.272 3.085 0.007 4.363
230 1.267 3.075 0.006 4.348
231 1.267 3.076 0.006 4.349
232 1.268 3.076 0.006 4.350
233 1.268 3.076 0.006 4.350
234 1.267 3.075 0.006 4.349
235 1.268 3.081 0.006 4.355
236 1.268 3.076 0.006 4.350
237 1.268 3.075 0.006 4.349
238 1.268 3.076 0.006 4.350
239 1.268 3.075 0.006 4.349
240 1.268 3.076 0.006 4.350
241 1.268 3.076 0.006 4.350
242 1.040 1.683 0.009 2.731
243 1.058 2.508 0.010 3.575
--------------------------------------------------
tot 251.74 570.71 40.86 863.32
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
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1139403.250
User time (sec): 1014735.732
System time (sec): 124667.486
Elapsed time (sec): 1139504.873
Maximum memory used (kb): 34085012.
Average memory used (kb): 0.
Minor page faults: 268710724
Major page faults: 0
Voluntary context switches: 11960261