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 2021.09.27 22:29:00
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)
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: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034636 0.019997 0.000000 1.000000
0.034636 0.059991 0.000000 1.000000
0.000000 0.039994 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 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)
POSCAR = Si81N2O160 Meta-GGA MBJLDA GPU (VASP)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = 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 = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.476E-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 = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
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: Automatic mesh
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
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.15293676 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
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-3.55407210 9.54076020 1.23046173
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-1.66545476 8.82759826 8.32803630
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-4.40838866 10.02337695 9.42843378
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-3.55524575 9.53164954 11.88654251
-1.66618962 8.82417860 13.66458649
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-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
maximum and minimum number of plane-waves per node : 52391 52360
maximum number of plane-waves: 52391
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 3201718. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35013. kBytes
fftplans : 29847. kBytes
grid : 70253. kBytes
one-center: 746. kBytes
wavefun : 3035859. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 53
(NGX =144 NGY =144 NGZ =160)
gives a total of 117077 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1294.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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 0.0644: real time 0.0644
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.2820: real time 1.2819
CMBJ = 1.0000
SETDIJ: cpu time 11.3169: real time 11.3159
TRIAL : cpu time 74.7858: real time 74.8255
CORREC: cpu time 0.0028: real time 0.0027
--------------------------------------------
LOOP: cpu time 87.6326: real time 87.6710
eigenvalue-minimisations : 12748
total energy-change (2. order) : 0.9476355E+05 (-0.5582295E+05)
number of electron 1294.0000000 magnetization
augmentation part 1294.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -23232.04950067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 47046.36142802 21002.24687801
entropy T*S EENTRO = -0.03312615
eigenvalues EBANDS = 23738.93066404
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 94763.54549447 eV
energy without entropy = 94763.57862062 energy(sigma->0) = 94763.55653652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 94.5962: real time 94.6371
CORREC: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 94.5993: real time 94.6402
eigenvalue-minimisations : 17512
total energy-change (2. order) :-0.6350800E+04 (-0.5755157E+04)
number of electron 1294.0000000 magnetization
augmentation part 1294.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -23232.04950067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 47046.36142802 21002.24687801
entropy T*S EENTRO = -0.00899848
eigenvalues EBANDS = 17388.10628842
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 88412.74524653 eV
energy without entropy = 88412.75424501 energy(sigma->0) = 88412.74824602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 98.8371: real time 98.8760
CORREC: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 98.8402: real time 98.8792
eigenvalue-minimisations : 18544
total energy-change (2. order) :-0.8717099E+03 (-0.8009318E+03)
number of electron 1294.0000000 magnetization
augmentation part 1294.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -23232.04950067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 47046.36142802 21002.24687801
entropy T*S EENTRO = -0.09184250
eigenvalues EBANDS = 16516.47920097
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 87541.03531506 eV
energy without entropy = 87541.12715755 energy(sigma->0) = 87541.06592922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 95.2677: real time 95.3060
CORREC: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 95.2709: real time 95.3092
eigenvalue-minimisations : 17696
total energy-change (2. order) :-0.1080552E+03 (-0.1028782E+03)
number of electron 1294.0000000 magnetization
augmentation part 1294.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -23232.04950067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 47046.36142802 21002.24687801
entropy T*S EENTRO = -0.12965177
eigenvalues EBANDS = 16408.46177181
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 87432.98007663 eV
energy without entropy = 87433.10972840 energy(sigma->0) = 87433.02329389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 98.7719: real time 98.8112
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.6641: real time 75.6613
--------------------------------------------
LOOP: cpu time 174.4392: real time 174.4756
eigenvalue-minimisations : 18544
total energy-change (2. order) :-0.1719649E+02 (-0.1662878E+02)
number of electron 1293.9999058 magnetization
augmentation part 36.2201392 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -23232.04950067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 47046.36142802 21002.24687801
entropy T*S EENTRO = -0.13787206
eigenvalues EBANDS = 16391.27350030
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 87415.78358482 eV
energy without entropy = 87415.92145689 energy(sigma->0) = 87415.82954218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.0333: real time 1.0332
CMBJ = 2.0000
SETDIJ: cpu time 11.3697: real time 11.3684
TRIAL : cpu time 260.5762: real time 260.5246
CORREC: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 75.7229: real time 75.7130
--------------------------------------------
LOOP: cpu time 348.7059: real time 348.6430
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3549995E+04 (-0.1330162E+05)
number of electron 1293.9998278 magnetization
augmentation part 83.9879766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -6215.96994229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14408.55369613
PAW double counting = 54866.90733759 10616.28923121
entropy T*S EENTRO = -0.07043319
eigenvalues EBANDS = -8917.95342024
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 90965.77818157 eV
energy without entropy = 90965.84861476 energy(sigma->0) = 90965.80165930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.0544: real time 1.0542
CMBJ = 1.0212
SETDIJ: cpu time 11.3757: real time 11.3744
TRIAL : cpu time 260.7604: real time 260.7077
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.7395: real time 75.7320
--------------------------------------------
LOOP: cpu time 348.9332: real time 348.8714
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7725753E+04 (-0.5998541E+04)
number of electron 1293.9997572 magnetization
augmentation part 126.2295319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -14991.28190671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18273.37237847
PAW double counting = 135791.93490485 -67759.66447073
entropy T*S EENTRO = 0.04099905
eigenvalues EBANDS = -14282.35441114
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 83240.02521278 eV
energy without entropy = 83239.98421373 energy(sigma->0) = 83240.01154643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.0998: real time 1.0996
CMBJ = 1.1774
SETDIJ: cpu time 11.6255: real time 11.6245
TRIAL : cpu time 260.8719: real time 260.8418
CORREC: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 75.1513: real time 75.1466
--------------------------------------------
LOOP: cpu time 348.7519: real time 348.7160
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1262786E+03 (-0.9258761E+03)
number of electron 1293.9997532 magnetization
augmentation part 128.1509476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -26252.51022485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19894.25814494
PAW double counting = 172948.40933730 -103331.79779973
entropy T*S EENTRO = -0.09877826
eigenvalues EBANDS = -6352.74299003
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 83113.74661790 eV
energy without entropy = 83113.84539616 energy(sigma->0) = 83113.77954399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.1254: real time 1.1253
CMBJ = 1.2944
SETDIJ: cpu time 11.3296: real time 11.3286
TRIAL : cpu time 261.4250: real time 261.3903
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.8291: real time 75.8266
--------------------------------------------
LOOP: cpu time 349.7124: real time 349.6740
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3602327E+03 (-0.7781383E+03)
number of electron 1293.9997766 magnetization
augmentation part 110.8831845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -29724.18353103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20829.44528499
PAW double counting = 165701.14825504 -95990.74289595
entropy T*S EENTRO = 0.01254962
eigenvalues EBANDS = -3549.67814853
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 83473.97933750 eV
energy without entropy = 83473.96678788 energy(sigma->0) = 83473.97515430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.1221: real time 1.1219
CMBJ = 1.3510
SETDIJ: cpu time 11.2302: real time 11.2295
TRIAL : cpu time 261.0729: real time 261.0485
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.6302: real time 75.6251
--------------------------------------------
LOOP: cpu time 349.0587: real time 349.0283
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9161754E+03 (-0.2025305E+03)
number of electron 1293.9997964 magnetization
augmentation part 96.9881870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27923.15530823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20955.95899370
PAW double counting = 152416.05078965 -83333.99632425
entropy T*S EENTRO = 0.03897570
eigenvalues EBANDS = -5765.15587342
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82557.80397829 eV
energy without entropy = 82557.76500258 energy(sigma->0) = 82557.79098639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1252: real time 1.1250
CMBJ = 1.3680
SETDIJ: cpu time 11.3809: real time 11.3802
TRIAL : cpu time 261.6491: real time 261.6191
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3019: real time 75.2982
--------------------------------------------
LOOP: cpu time 349.4603: real time 349.4257
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4251121E+03 (-0.7660466E+02)
number of electron 1293.9998019 magnetization
augmentation part 92.1838236 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -26466.28139703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21022.88486569
PAW double counting = 140958.86790498 -72336.38556064
entropy T*S EENTRO = 0.02164767
eigenvalues EBANDS = -7254.52209402
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82132.69184592 eV
energy without entropy = 82132.67019825 energy(sigma->0) = 82132.68463003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.1387: real time 1.1385
CMBJ = 1.3813
SETDIJ: cpu time 11.4420: real time 11.4414
TRIAL : cpu time 261.4564: real time 261.4264
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2180: real time 75.2120
--------------------------------------------
LOOP: cpu time 349.2583: real time 349.2216
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4783896E+02 (-0.2095707E+02)
number of electron 1293.9998006 magnetization
augmentation part 92.4183105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -26661.27031438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21262.10582952
PAW double counting = 134242.87972506 -65746.22509209
entropy T*S EENTRO = 0.01165670
eigenvalues EBANDS = -7125.07014321
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82180.53080379 eV
energy without entropy = 82180.51914708 energy(sigma->0) = 82180.52691822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.1455: real time 1.1454
CMBJ = 1.4053
SETDIJ: cpu time 11.4407: real time 11.4397
TRIAL : cpu time 261.3066: real time 261.2737
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.1209: real time 75.1154
--------------------------------------------
LOOP: cpu time 349.0168: real time 348.9773
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1839715E+03 (-0.2188170E+02)
number of electron 1293.9997976 magnetization
augmentation part 93.5702245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27361.22038876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21455.25421553
PAW double counting = 131656.70536661 -63145.54232409
entropy T*S EENTRO = 0.02173842
eigenvalues EBANDS = -6448.79539604
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82364.50228119 eV
energy without entropy = 82364.48054277 energy(sigma->0) = 82364.49503505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.1488: real time 1.1487
CMBJ = 1.4246
SETDIJ: cpu time 11.4080: real time 11.4070
TRIAL : cpu time 261.4701: real time 261.4366
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.8710: real time 75.8650
--------------------------------------------
LOOP: cpu time 349.9010: real time 349.8605
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1188086E+03 ( 0.1731102E+02)
number of electron 1293.9997970 magnetization
augmentation part 94.0587956 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27795.94542199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21532.91430477
PAW double counting = 131783.76343793 -63246.80086878
entropy T*S EENTRO = 0.02546341
eigenvalues EBANDS = -5998.73143235
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82483.31090922 eV
energy without entropy = 82483.28544581 energy(sigma->0) = 82483.30242142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1510: real time 1.1508
CMBJ = 1.4339
SETDIJ: cpu time 11.3673: real time 11.3663
TRIAL : cpu time 261.1313: real time 261.0973
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2767: real time 75.2720
--------------------------------------------
LOOP: cpu time 348.9295: real time 348.8895
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2832575E+02 ( 0.7144024E+01)
number of electron 1293.9997967 magnetization
augmentation part 93.9760319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27892.71428676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21542.93100255
PAW double counting = 133011.40142783 -64474.47270876
entropy T*S EENTRO = 0.01221655
eigenvalues EBANDS = -5883.62338903
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82511.63666046 eV
energy without entropy = 82511.62444391 energy(sigma->0) = 82511.63258828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.1508: real time 1.1506
CMBJ = 1.4362
SETDIJ: cpu time 11.3603: real time 11.3593
TRIAL : cpu time 260.5493: real time 260.5099
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.8348: real time 75.8309
--------------------------------------------
LOOP: cpu time 348.8984: real time 348.8538
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6683923E+01 (-0.4678121E+01)
number of electron 1293.9997976 magnetization
augmentation part 93.7500282 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27860.06945952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21540.37612931
PAW double counting = 134285.71902364 -65763.80634701
entropy T*S EENTRO = 0.02100693
eigenvalues EBANDS = -5905.36797630
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82504.95273790 eV
energy without entropy = 82504.93173097 energy(sigma->0) = 82504.94573559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 1.1491: real time 1.1490
CMBJ = 1.4363
SETDIJ: cpu time 11.3731: real time 11.3724
TRIAL : cpu time 261.4974: real time 261.4700
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.8138: real time 75.8096
--------------------------------------------
LOOP: cpu time 349.8365: real time 349.8041
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7074446E+01 ( 0.2320457E+02)
number of electron 1293.9997974 magnetization
augmentation part 93.6102870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27824.69879355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21545.34740957
PAW double counting = 135178.29667407 -66671.21272864
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -5937.96442728
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82497.87829232 eV
energy without entropy = 82497.86669468 energy(sigma->0) = 82497.87442644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 1.1481: real time 1.1481
CMBJ = 1.4366
SETDIJ: cpu time 11.3538: real time 11.3531
TRIAL : cpu time 261.2006: real time 261.1720
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2708: real time 75.2658
--------------------------------------------
LOOP: cpu time 348.9764: real time 348.9420
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2334121E+01 (-0.5054227E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.5769116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27827.33256411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21554.53724545
PAW double counting = 135696.97238355 -67198.92368532
entropy T*S EENTRO = 0.01353372
eigenvalues EBANDS = -5933.14171518
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82500.21241326 eV
energy without entropy = 82500.19887954 energy(sigma->0) = 82500.20790202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1528
CMBJ = 1.4376
SETDIJ: cpu time 11.3661: real time 11.3654
TRIAL : cpu time 260.9678: real time 260.9303
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.5422: real time 75.5363
--------------------------------------------
LOOP: cpu time 349.0321: real time 348.9878
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7022226E+01 ( 0.1749416E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.5901963 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27844.32494276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21562.52064526
PAW double counting = 135980.63426889 -67486.66049968
entropy T*S EENTRO = 0.01160079
eigenvalues EBANDS = -5913.03751753
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82507.23463913 eV
energy without entropy = 82507.22303834 energy(sigma->0) = 82507.23077220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 1.1478: real time 1.1477
CMBJ = 1.4390
SETDIJ: cpu time 11.2637: real time 11.2628
TRIAL : cpu time 261.0997: real time 261.0658
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.1219: real time 75.1164
--------------------------------------------
LOOP: cpu time 348.6362: real time 348.5958
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5829591E+01 (-0.4612821E+01)
number of electron 1293.9997979 magnetization
augmentation part 93.6096068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27865.54470811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21567.28177623
PAW double counting = 136142.77065702 -67650.71014508
entropy T*S EENTRO = 0.01162867
eigenvalues EBANDS = -5888.83410163
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82513.06423046 eV
energy without entropy = 82513.05260179 energy(sigma->0) = 82513.06035424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4402
SETDIJ: cpu time 11.3614: real time 11.3604
TRIAL : cpu time 261.4773: real time 261.4463
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 68.8420: real time 68.8382
--------------------------------------------
LOOP: cpu time 342.8369: real time 342.8009
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4783089E+01 (-0.4551976E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6190644 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27878.24862831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21570.05560912
PAW double counting = 136250.34695973 -67759.42461782
entropy T*S EENTRO = 0.01161441
eigenvalues EBANDS = -5872.98278273
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82517.84731990 eV
energy without entropy = 82517.83570549 energy(sigma->0) = 82517.84344843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.1519: real time 1.1517
CMBJ = 1.4412
SETDIJ: cpu time 11.3609: real time 11.3598
TRIAL : cpu time 261.4302: real time 261.3958
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9861: real time 75.9801
--------------------------------------------
LOOP: cpu time 349.9321: real time 349.8905
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3124055E+01 (-0.4401860E+01)
number of electron 1293.9997979 magnetization
augmentation part 93.6181423 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27890.30461793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21571.92880594
PAW double counting = 136331.62850590 -67841.72586617
entropy T*S EENTRO = 0.01160032
eigenvalues EBANDS = -5858.65621865
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82520.97137472 eV
energy without entropy = 82520.95977439 energy(sigma->0) = 82520.96750794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4419
SETDIJ: cpu time 11.3610: real time 11.3600
TRIAL : cpu time 261.4796: real time 261.4470
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 64.0844: real time 64.0806
--------------------------------------------
LOOP: cpu time 338.0818: real time 338.0442
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2102359E+01 (-0.4355342E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6146968 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27894.39640635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21573.38941797
PAW double counting = 136399.86874041 -67910.98001514
entropy T*S EENTRO = 0.01160767
eigenvalues EBANDS = -5852.90875459
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82523.07373387 eV
energy without entropy = 82523.06212620 energy(sigma->0) = 82523.06986465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.1527: real time 1.1526
CMBJ = 1.4424
SETDIJ: cpu time 11.3623: real time 11.3613
TRIAL : cpu time 261.5289: real time 261.4962
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8247: real time 75.8211
--------------------------------------------
LOOP: cpu time 349.8717: real time 349.8343
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1565146E+01 (-0.4244543E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6106026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27900.99765436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21574.62055921
PAW double counting = 136459.42895584 -67971.34469187
entropy T*S EENTRO = 0.01159905
eigenvalues EBANDS = -5845.16904825
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82524.63887947 eV
energy without entropy = 82524.62728042 energy(sigma->0) = 82524.63501312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 1.1549: real time 1.1548
CMBJ = 1.4428
SETDIJ: cpu time 11.3612: real time 11.3602
TRIAL : cpu time 261.5621: real time 261.5305
CORREC: cpu time 0.0029: real time 0.0028
CHARGE: cpu time 75.3225: real time 75.3161
--------------------------------------------
LOOP: cpu time 349.4038: real time 349.3647
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1086094E+01 (-0.4192022E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084722 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27901.77268563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21575.55723451
PAW double counting = 136511.32815535 -68023.90706417
entropy T*S EENTRO = 0.01160159
eigenvalues EBANDS = -5843.58141705
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82525.72497328 eV
energy without entropy = 82525.71337169 energy(sigma->0) = 82525.72110609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.1521: real time 1.1519
CMBJ = 1.4430
SETDIJ: cpu time 11.2529: real time 11.2519
TRIAL : cpu time 261.2652: real time 261.2312
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9183: real time 75.9125
--------------------------------------------
LOOP: cpu time 349.5916: real time 349.5506
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8768268E+00 (-0.4104590E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6071822 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27906.32593753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21576.33470881
PAW double counting = 136555.59934122 -68068.63299519
entropy T*S EENTRO = 0.01159864
eigenvalues EBANDS = -5838.47407000
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82526.60180013 eV
energy without entropy = 82526.59020149 energy(sigma->0) = 82526.59793392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1530
CMBJ = 1.4432
SETDIJ: cpu time 11.2493: real time 11.2482
TRIAL : cpu time 261.0917: real time 261.0562
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2191: real time 75.2142
--------------------------------------------
LOOP: cpu time 348.7165: real time 348.6748
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7119695E+00 (-0.4065661E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6070066 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27906.03228185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21576.94665885
PAW double counting = 136592.17647560 -68105.56594294
entropy T*S EENTRO = 0.01159954
eigenvalues EBANDS = -5838.31188994
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82527.31376958 eV
energy without entropy = 82527.30217004 energy(sigma->0) = 82527.30990307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.1503: real time 1.1502
CMBJ = 1.4433
SETDIJ: cpu time 11.2066: real time 11.2056
TRIAL : cpu time 260.8393: real time 260.8050
CORREC: cpu time 0.0028: real time 0.0027
CHARGE: cpu time 75.7096: real time 75.7036
--------------------------------------------
LOOP: cpu time 348.9088: real time 348.8674
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5758357E+00 (-0.3990424E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6069810 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27909.79231085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21577.46468033
PAW double counting = 136621.88721135 -68135.52133206
entropy T*S EENTRO = 0.01159828
eigenvalues EBANDS = -5834.24939430
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82527.88960525 eV
energy without entropy = 82527.87800697 energy(sigma->0) = 82527.88573915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1527
CMBJ = 1.4435
SETDIJ: cpu time 11.2492: real time 11.2482
TRIAL : cpu time 261.0111: real time 260.9746
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3653: real time 75.3597
--------------------------------------------
LOOP: cpu time 348.7817: real time 348.7386
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4790716E+00 (-0.3961697E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6073553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27908.89081195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21577.86205311
PAW double counting = 136645.59851528 -68159.43405865
entropy T*S EENTRO = 0.01159871
eigenvalues EBANDS = -5834.86777046
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82528.36867685 eV
energy without entropy = 82528.35707813 energy(sigma->0) = 82528.36481061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.1530: real time 1.1529
CMBJ = 1.4436
SETDIJ: cpu time 11.1560: real time 11.1551
TRIAL : cpu time 260.8254: real time 260.7916
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2052: real time 75.1999
--------------------------------------------
LOOP: cpu time 348.3428: real time 348.3026
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3710108E+00 (-0.3900139E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6075266 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.09105611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21578.19473732
PAW double counting = 136664.60829684 -68178.58292994
entropy T*S EENTRO = 0.01159803
eigenvalues EBANDS = -5831.49011046
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82528.73968760 eV
energy without entropy = 82528.72808957 energy(sigma->0) = 82528.73582159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.1517: real time 1.1516
CMBJ = 1.4436
SETDIJ: cpu time 11.2208: real time 11.2198
TRIAL : cpu time 260.8778: real time 260.8406
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2832: real time 75.2788
--------------------------------------------
LOOP: cpu time 348.5367: real time 348.4940
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3068926E+00 (-0.3878321E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6078368 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27910.72951992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21578.44425000
PAW double counting = 136679.72846128 -68193.82574936
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5832.67161111
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.04658016 eV
energy without entropy = 82529.03498190 energy(sigma->0) = 82529.04271407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 1.1523: real time 1.1521
CMBJ = 1.4437
SETDIJ: cpu time 11.2508: real time 11.2497
TRIAL : cpu time 261.1731: real time 261.1381
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9717: real time 75.9679
--------------------------------------------
LOOP: cpu time 349.5510: real time 349.5110
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2321909E+00 (-0.3829781E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6079136 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.54016983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21578.65970289
PAW double counting = 136692.04939796 -68206.23056979
entropy T*S EENTRO = 0.01159787
eigenvalues EBANDS = -5829.76033968
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.27877103 eV
energy without entropy = 82529.26717316 energy(sigma->0) = 82529.27490507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 1.1521: real time 1.1519
CMBJ = 1.4437
SETDIJ: cpu time 11.2618: real time 11.2609
TRIAL : cpu time 261.2919: real time 261.2600
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2728: real time 75.2671
--------------------------------------------
LOOP: cpu time 348.9817: real time 348.9430
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1996205E+00 (-0.3818570E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6080662 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27911.88573429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21578.82085881
PAW double counting = 136702.06044538 -68216.31993948
entropy T*S EENTRO = 0.01159798
eigenvalues EBANDS = -5831.29798798
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.47839153 eV
energy without entropy = 82529.46679355 energy(sigma->0) = 82529.47452554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1543
CMBJ = 1.4438
SETDIJ: cpu time 11.2539: real time 11.2530
TRIAL : cpu time 261.0072: real time 260.9774
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.4077: real time 75.4018
--------------------------------------------
LOOP: cpu time 348.8264: real time 348.7896
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1474883E+00 (-0.3782589E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080423 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.45269607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21578.96555749
PAW double counting = 136710.58473383 -68224.89672908
entropy T*S EENTRO = 0.01159776
eigenvalues EBANDS = -5828.67573554
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.62587985 eV
energy without entropy = 82529.61428209 energy(sigma->0) = 82529.62201393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1537
CMBJ = 1.4438
SETDIJ: cpu time 11.2537: real time 11.2527
TRIAL : cpu time 261.4163: real time 261.3830
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7332: real time 75.7277
--------------------------------------------
LOOP: cpu time 349.5598: real time 349.5202
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1342782E+00 (-0.3777312E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6080517 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27912.61898674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.07325680
PAW double counting = 136717.83152097 -68232.19573153
entropy T*S EENTRO = 0.01159780
eigenvalues EBANDS = -5830.43065048
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.76015800 eV
energy without entropy = 82529.74856020 energy(sigma->0) = 82529.75629207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1524
CMBJ = 1.4438
SETDIJ: cpu time 11.2497: real time 11.2487
TRIAL : cpu time 261.1428: real time 261.1153
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2535: real time 75.2491
--------------------------------------------
LOOP: cpu time 348.8015: real time 348.7686
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9065876E-01 (-0.3746618E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6079328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.02715614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.17310307
PAW double counting = 136724.36151467 -68238.76114628
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5827.99624759
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.85081676 eV
energy without entropy = 82529.83921911 energy(sigma->0) = 82529.84695088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1531
CMBJ = 1.4438
SETDIJ: cpu time 11.2492: real time 11.2482
TRIAL : cpu time 261.1240: real time 261.0965
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8426: real time 75.8372
--------------------------------------------
LOOP: cpu time 349.3722: real time 349.3382
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9095643E-01 (-0.3745270E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6078489 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.07622508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.24649413
PAW double counting = 136730.07574281 -68244.51322623
entropy T*S EENTRO = 0.01159768
eigenvalues EBANDS = -5829.89176133
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.94177319 eV
energy without entropy = 82529.93017551 energy(sigma->0) = 82529.93790730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 1.1524: real time 1.1523
CMBJ = 1.4439
SETDIJ: cpu time 11.2489: real time 11.2480
TRIAL : cpu time 260.9369: real time 260.9019
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9816: real time 75.9766
--------------------------------------------
LOOP: cpu time 349.3229: real time 349.2818
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5449963E-01 (-0.3718519E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6076860 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.38379058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.31749871
PAW double counting = 136735.35835566 -68249.82114534
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -5827.57539455
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82529.99627282 eV
energy without entropy = 82529.98467524 energy(sigma->0) = 82529.99240696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 1.1526: real time 1.1525
CMBJ = 1.4439
SETDIJ: cpu time 11.2487: real time 11.2479
TRIAL : cpu time 261.3900: real time 261.3546
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2693: real time 75.2634
--------------------------------------------
LOOP: cpu time 349.0638: real time 349.0215
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6365654E-01 (-0.3719862E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6075672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.36081298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.36884493
PAW double counting = 136740.00541229 -68254.49687291
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -5829.55739078
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.05992936 eV
energy without entropy = 82530.04833176 energy(sigma->0) = 82530.05606349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 1.1521: real time 1.1519
CMBJ = 1.4439
SETDIJ: cpu time 11.1371: real time 11.1362
TRIAL : cpu time 261.0791: real time 261.0419
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.6294: real time 75.6197
--------------------------------------------
LOOP: cpu time 349.0010: real time 348.9531
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3208941E-01 (-0.3695595E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6074042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.60816168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.42110519
PAW double counting = 136744.35995548 -68258.86962656
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5827.31200249
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.09201878 eV
energy without entropy = 82530.08042126 energy(sigma->0) = 82530.08815294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 1.1486: real time 1.1484
CMBJ = 1.4439
SETDIJ: cpu time 11.1211: real time 11.1198
TRIAL : cpu time 260.3351: real time 260.2993
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.9753: real time 75.9702
--------------------------------------------
LOOP: cpu time 348.5833: real time 348.5409
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4690945E-01 (-0.3698640E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6072939 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.54315763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.45795314
PAW double counting = 136748.20112088 -68262.73284622
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -5829.34489069
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.13892823 eV
energy without entropy = 82530.12733068 energy(sigma->0) = 82530.13506238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 1.1521: real time 1.1520
CMBJ = 1.4439
SETDIJ: cpu time 11.2496: real time 11.2485
TRIAL : cpu time 261.4244: real time 261.3904
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2571: real time 75.2536
--------------------------------------------
LOOP: cpu time 349.0862: real time 349.0476
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1868867E-01 (-0.3677050E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6071499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.75538030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.49760429
PAW double counting = 136751.83752860 -68266.38203445
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5827.14085002
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.15761689 eV
energy without entropy = 82530.14601942 energy(sigma->0) = 82530.15375107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1525
CMBJ = 1.4439
SETDIJ: cpu time 11.2551: real time 11.2540
TRIAL : cpu time 260.9384: real time 260.9025
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.4676: real time 75.4628
--------------------------------------------
LOOP: cpu time 348.8167: real time 348.7749
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3723698E-01 (-0.3682487E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6070633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.66664700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.52444635
PAW double counting = 136755.03320942 -68269.59480583
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5829.20209777
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.19485387 eV
energy without entropy = 82530.18325636 energy(sigma->0) = 82530.19098804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 1.1523: real time 1.1522
CMBJ = 1.4439
SETDIJ: cpu time 11.2503: real time 11.2493
TRIAL : cpu time 261.0866: real time 261.0517
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.6357: real time 75.6300
--------------------------------------------
LOOP: cpu time 349.1281: real time 349.0863
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1045116E-01 (-0.3663056E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6069628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.85857915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.55520823
PAW double counting = 136758.10212439 -68272.67221359
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5827.02198359
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.20530503 eV
energy without entropy = 82530.19370759 energy(sigma->0) = 82530.20143922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1535
CMBJ = 1.4439
SETDIJ: cpu time 11.2533: real time 11.2523
TRIAL : cpu time 261.3164: real time 261.2839
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2629: real time 75.2583
--------------------------------------------
LOOP: cpu time 348.9895: real time 348.9511
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3243004E-01 (-0.3670390E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6069332 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.75899554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.57548109
PAW double counting = 136760.79558773 -68275.37838444
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -5829.09670243
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.23773508 eV
energy without entropy = 82530.22613758 energy(sigma->0) = 82530.23386924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1548
CMBJ = 1.4439
SETDIJ: cpu time 11.2552: real time 11.2543
TRIAL : cpu time 259.7846: real time 259.7453
CORREC: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 75.6797: real time 75.6732
--------------------------------------------
LOOP: cpu time 347.8783: real time 347.8315
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7088404E-02 (-0.3653573E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6068772 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27915.94365541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.60058381
PAW double counting = 136763.41483633 -68278.00184370
entropy T*S EENTRO = 0.01159742
eigenvalues EBANDS = -5826.92584628
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.24482348 eV
energy without entropy = 82530.23322606 energy(sigma->0) = 82530.24095768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 1.1513: real time 1.1512
CMBJ = 1.4439
SETDIJ: cpu time 11.1542: real time 11.1532
TRIAL : cpu time 260.6414: real time 260.6077
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.1263: real time 75.1212
--------------------------------------------
LOOP: cpu time 348.0762: real time 348.0365
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3048657E-01 (-0.3662757E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6068893 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.83986435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.61590968
PAW double counting = 136765.70442246 -68280.30056717
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5829.00533921
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.27531005 eV
energy without entropy = 82530.26371253 energy(sigma->0) = 82530.27144421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1524
CMBJ = 1.4439
SETDIJ: cpu time 11.2508: real time 11.2498
TRIAL : cpu time 261.0952: real time 261.0638
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.8646: real time 75.8592
--------------------------------------------
LOOP: cpu time 349.3663: real time 349.3283
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3628675E-02 (-0.3646483E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6068558 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.01864845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.63649841
PAW double counting = 136767.96755516 -68282.56473090
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5826.84248423
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.27893872 eV
energy without entropy = 82530.26734133 energy(sigma->0) = 82530.27507293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2495: real time 11.2486
TRIAL : cpu time 261.0644: real time 261.0371
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9307: real time 75.9251
--------------------------------------------
LOOP: cpu time 349.4022: real time 349.3684
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2784976E-01 (-0.3656929E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6068960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.90917338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64764719
PAW double counting = 136769.93335378 -68284.53742502
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -5828.92836270
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.30678849 eV
energy without entropy = 82530.29519094 energy(sigma->0) = 82530.30292264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 1.1522: real time 1.1520
CMBJ = 1.4439
SETDIJ: cpu time 11.2458: real time 11.2448
TRIAL : cpu time 261.4230: real time 261.3898
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2099: real time 75.2047
--------------------------------------------
LOOP: cpu time 349.0340: real time 348.9945
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1373796E-02 (-0.3641919E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6068693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.08356014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66485735
PAW double counting = 136771.89362935 -68286.49638729
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5826.77112576
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.30816228 eV
energy without entropy = 82530.29656491 energy(sigma->0) = 82530.30429649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1545
CMBJ = 1.4439
SETDIJ: cpu time 11.2562: real time 11.2552
TRIAL : cpu time 261.3826: real time 261.3501
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3323: real time 75.3272
--------------------------------------------
LOOP: cpu time 349.1287: real time 349.0899
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2557636E-01 (-0.3653637E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6069192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27913.96888337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67253550
PAW double counting = 136773.57982605 -68288.18802078
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -5828.86246735
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.33373865 eV
energy without entropy = 82530.32214107 energy(sigma->0) = 82530.32987279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1551
CMBJ = 1.4439
SETDIJ: cpu time 11.2382: real time 11.2373
TRIAL : cpu time 261.3818: real time 261.3518
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.1685: real time 75.1641
--------------------------------------------
LOOP: cpu time 348.9467: real time 348.9115
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1751904E-02 (-0.3638564E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6068895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.13704547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68664643
PAW double counting = 136775.27703670 -68289.88254158
entropy T*S EENTRO = 0.01159736
eigenvalues EBANDS = -5826.71285814
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.33198674 eV
energy without entropy = 82530.32038938 energy(sigma->0) = 82530.32812095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1537
CMBJ = 1.4439
SETDIJ: cpu time 11.2473: real time 11.2463
TRIAL : cpu time 261.3102: real time 261.2771
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8967: real time 75.8921
--------------------------------------------
LOOP: cpu time 349.6112: real time 349.5722
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2255280E-01 (-0.3650783E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6069465 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.01551310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69135814
PAW double counting = 136776.72935228 -68291.33956781
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -5828.81183857
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.35453954 eV
energy without entropy = 82530.34294193 energy(sigma->0) = 82530.35067367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1532
CMBJ = 1.4439
SETDIJ: cpu time 11.2523: real time 11.2512
TRIAL : cpu time 261.3045: real time 261.2747
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9346: real time 75.9291
--------------------------------------------
LOOP: cpu time 349.6479: real time 349.6115
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4013754E-02 (-0.3635977E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6069112 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.17867842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70324360
PAW double counting = 136778.20254114 -68292.80911440
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -5826.66821498
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.35052579 eV
energy without entropy = 82530.33892843 energy(sigma->0) = 82530.34666000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1543
CMBJ = 1.4439
SETDIJ: cpu time 11.2384: real time 11.2374
TRIAL : cpu time 261.3330: real time 261.3035
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8682: real time 75.8626
--------------------------------------------
LOOP: cpu time 349.5971: real time 349.5609
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2027620E-01 (-0.3648886E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6069765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.05164018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70573886
PAW double counting = 136779.45209534 -68294.06300014
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -5828.77314048
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.37080198 eV
energy without entropy = 82530.35920435 energy(sigma->0) = 82530.36693611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 1.1526: real time 1.1525
CMBJ = 1.4439
SETDIJ: cpu time 11.2517: real time 11.2507
TRIAL : cpu time 261.4479: real time 261.4196
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.8536: real time 75.8498
--------------------------------------------
LOOP: cpu time 349.7091: real time 349.6757
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5531848E-02 (-0.3634581E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6069319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.21150949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71597960
PAW double counting = 136780.72416504 -68295.33068072
entropy T*S EENTRO = 0.01159734
eigenvalues EBANDS = -5826.63343316
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.36527014 eV
energy without entropy = 82530.35367280 energy(sigma->0) = 82530.36140436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1537
CMBJ = 1.4439
SETDIJ: cpu time 11.2525: real time 11.2517
TRIAL : cpu time 261.0988: real time 261.0757
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3889: real time 75.3842
--------------------------------------------
LOOP: cpu time 348.8971: real time 348.8684
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1828812E-01 (-0.3648097E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6070140 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.07956082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71666476
PAW double counting = 136781.79635878 -68296.40714387
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5828.74350916
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.38355825 eV
energy without entropy = 82530.37196059 energy(sigma->0) = 82530.37969237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2502: real time 11.2492
TRIAL : cpu time 261.1712: real time 261.1498
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.0211: real time 75.0173
--------------------------------------------
LOOP: cpu time 348.5994: real time 348.5731
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5731003E-02 (-0.3634215E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6069714 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.23920990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72601914
PAW double counting = 136782.90052471 -68297.50594354
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5826.60431205
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.37782725 eV
energy without entropy = 82530.36622994 energy(sigma->0) = 82530.37396148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1550
CMBJ = 1.4439
SETDIJ: cpu time 11.2548: real time 11.2539
TRIAL : cpu time 261.1453: real time 261.1162
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 76.0639: real time 76.0561
--------------------------------------------
LOOP: cpu time 349.6224: real time 349.5845
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1706710E-01 (-0.3648092E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6070667 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.10489343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72539091
PAW double counting = 136783.81517788 -68298.42457943
entropy T*S EENTRO = 0.01159768
eigenvalues EBANDS = -5828.71695012
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.39489435 eV
energy without entropy = 82530.38329667 energy(sigma->0) = 82530.39102846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 1.1532: real time 1.1530
CMBJ = 1.4439
SETDIJ: cpu time 11.2572: real time 11.2560
TRIAL : cpu time 261.3525: real time 261.3117
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7391: real time 75.7301
--------------------------------------------
LOOP: cpu time 349.5050: real time 349.4538
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5940247E-02 (-0.3634537E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6070299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.26446268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73386793
PAW double counting = 136784.77999664 -68299.38328596
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -5826.57791073
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.38895410 eV
energy without entropy = 82530.37735683 energy(sigma->0) = 82530.38508835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2529: real time 11.2519
TRIAL : cpu time 261.3849: real time 261.3389
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2848: real time 75.2765
--------------------------------------------
LOOP: cpu time 349.0797: real time 349.0242
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1626859E-01 (-0.3648827E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6071361 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.12861753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73232597
PAW double counting = 136785.56429920 -68300.17121351
entropy T*S EENTRO = 0.01159770
eigenvalues EBANDS = -5828.69231994
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.40522270 eV
energy without entropy = 82530.39362500 energy(sigma->0) = 82530.40135680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
POTLOK: cpu time 1.1552: real time 1.1550
CMBJ = 1.4439
SETDIJ: cpu time 11.2556: real time 11.2546
TRIAL : cpu time 261.2006: real time 261.1547
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.7117: real time 75.7026
--------------------------------------------
LOOP: cpu time 349.3261: real time 349.2699
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5998515E-02 (-0.3635897E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6071008 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.28833479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73987759
PAW double counting = 136786.40276900 -68301.00298800
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5826.55284855
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.39922418 eV
energy without entropy = 82530.38762693 energy(sigma->0) = 82530.39535843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1542
CMBJ = 1.4439
SETDIJ: cpu time 11.2399: real time 11.2389
TRIAL : cpu time 261.2944: real time 261.2467
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.9439: real time 75.9347
--------------------------------------------
LOOP: cpu time 349.6356: real time 349.5774
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1557880E-01 (-0.3650556E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6072067 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.15126080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73753150
PAW double counting = 136787.07439455 -68301.67793317
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -5828.66867759
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41480298 eV
energy without entropy = 82530.40320526 energy(sigma->0) = 82530.41093707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1524
CMBJ = 1.4439
SETDIJ: cpu time 11.2506: real time 11.2496
TRIAL : cpu time 261.0187: real time 260.9710
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 67.3401: real time 67.3331
--------------------------------------------
LOOP: cpu time 340.7651: real time 340.7091
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6909240E-02 (-0.3637567E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6071700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.30912376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74398909
PAW double counting = 136787.80766042 -68302.40435306
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5826.53102790
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.40789374 eV
energy without entropy = 82530.39629651 energy(sigma->0) = 82530.40402800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1537
CMBJ = 1.4439
SETDIJ: cpu time 11.2547: real time 11.2535
TRIAL : cpu time 261.3310: real time 261.2821
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3145: real time 75.3058
--------------------------------------------
LOOP: cpu time 349.0572: real time 348.9982
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1444466E-01 (-0.3652398E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6072811 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.16963130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74094630
PAW double counting = 136788.38371331 -68302.98362494
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -5828.64981342
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42233840 eV
energy without entropy = 82530.41074067 energy(sigma->0) = 82530.41847249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.2408: real time 11.2395
TRIAL : cpu time 261.3075: real time 261.2611
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3309: real time 75.3215
--------------------------------------------
LOOP: cpu time 349.0378: real time 348.9807
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6880941E-02 (-0.3640132E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6072341 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.32726894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74673517
PAW double counting = 136789.02075624 -68303.61357283
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -5826.51194115
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.41545746 eV
energy without entropy = 82530.40386025 energy(sigma->0) = 82530.41159173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1539
CMBJ = 1.4439
SETDIJ: cpu time 11.2548: real time 11.2536
TRIAL : cpu time 261.3358: real time 261.2879
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.8318: real time 75.8237
--------------------------------------------
LOOP: cpu time 349.5795: real time 349.5222
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1338366E-01 (-0.3654814E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6073426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.18548073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74307273
PAW double counting = 136789.51068430 -68304.10685438
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -5828.63332924
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42884113 eV
energy without entropy = 82530.41724338 energy(sigma->0) = 82530.42497521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1528
CMBJ = 1.4439
SETDIJ: cpu time 11.2535: real time 11.2525
TRIAL : cpu time 261.2997: real time 261.2532
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2255: real time 75.2170
--------------------------------------------
LOOP: cpu time 348.9347: real time 348.8785
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8033960E-02 (-0.3642408E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6072880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.34062599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74805152
PAW double counting = 136790.06865077 -68304.65779163
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -5826.49822649
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42080717 eV
energy without entropy = 82530.40920996 energy(sigma->0) = 82530.41694143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2574: real time 11.2565
TRIAL : cpu time 261.4939: real time 261.4554
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3847: real time 75.3772
--------------------------------------------
LOOP: cpu time 349.2934: real time 349.2462
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1244813E-01 (-0.3657122E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6073978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.19635606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74394162
PAW double counting = 136790.48539509 -68305.07807655
entropy T*S EENTRO = 0.01159776
eigenvalues EBANDS = -5828.62239724
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43325530 eV
energy without entropy = 82530.42165753 energy(sigma->0) = 82530.42938938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
POTLOK: cpu time 1.1527: real time 1.1525
CMBJ = 1.4439
SETDIJ: cpu time 11.2519: real time 11.2510
TRIAL : cpu time 261.1903: real time 261.1537
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 66.5190: real time 66.5136
--------------------------------------------
LOOP: cpu time 340.1171: real time 340.0738
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8216504E-02 (-0.3645281E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6073381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.35096291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74858373
PAW double counting = 136790.97510945 -68305.56076625
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -5826.48767422
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42503879 eV
energy without entropy = 82530.41344159 energy(sigma->0) = 82530.42117306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1531
CMBJ = 1.4439
SETDIJ: cpu time 11.2534: real time 11.2524
TRIAL : cpu time 261.2884: real time 261.2484
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.4502: real time 75.4425
--------------------------------------------
LOOP: cpu time 349.1482: real time 349.0994
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1226915E-01 (-0.3660422E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6074489 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.20587287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74430130
PAW double counting = 136791.32107716 -68305.91039292
entropy T*S EENTRO = 0.01159778
eigenvalues EBANDS = -5828.61255316
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43730794 eV
energy without entropy = 82530.42571016 energy(sigma->0) = 82530.43344201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
POTLOK: cpu time 1.1541: real time 1.1539
CMBJ = 1.4439
SETDIJ: cpu time 11.2545: real time 11.2535
TRIAL : cpu time 261.3744: real time 261.3325
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 69.5025: real time 69.4960
--------------------------------------------
LOOP: cpu time 343.2886: real time 343.2390
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8503244E-02 (-0.3648713E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6073819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.36001237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74852824
PAW double counting = 136791.74802820 -68306.33027663
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -5826.47821176
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.42880470 eV
energy without entropy = 82530.41720749 energy(sigma->0) = 82530.42493896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2366: real time 11.2356
TRIAL : cpu time 261.3625: real time 261.3267
CORREC: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 75.2802: real time 75.2731
--------------------------------------------
LOOP: cpu time 349.0367: real time 348.9928
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1164306E-01 (-0.3663867E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6074913 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.21346321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74396321
PAW double counting = 136792.03689893 -68306.62300862
entropy T*S EENTRO = 0.01159779
eigenvalues EBANDS = -5828.60469099
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44044775 eV
energy without entropy = 82530.42884996 energy(sigma->0) = 82530.43658182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
POTLOK: cpu time 1.1549: real time 1.1548
CMBJ = 1.4439
SETDIJ: cpu time 11.2586: real time 11.2576
TRIAL : cpu time 261.1907: real time 261.1488
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 67.7315: real time 67.7238
--------------------------------------------
LOOP: cpu time 341.3388: real time 341.2880
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8837920E-02 (-0.3652280E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6074288 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.36702710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74785654
PAW double counting = 136792.41926920 -68306.99836872
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -5826.47086912
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43160983 eV
energy without entropy = 82530.42001263 energy(sigma->0) = 82530.42774410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1532
CMBJ = 1.4439
SETDIJ: cpu time 11.2575: real time 11.2563
TRIAL : cpu time 261.1004: real time 261.0550
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.4428: real time 75.4334
--------------------------------------------
LOOP: cpu time 348.9572: real time 348.9009
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1189498E-01 (-0.3668276E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6075375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.22074109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74332766
PAW double counting = 136792.65102102 -68307.23387572
entropy T*S EENTRO = 0.01159781
eigenvalues EBANDS = -5828.59697550
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44350482 eV
energy without entropy = 82530.43190700 energy(sigma->0) = 82530.43963888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2593: real time 11.2581
TRIAL : cpu time 261.3791: real time 261.3327
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.1730: real time 75.1652
--------------------------------------------
LOOP: cpu time 348.9680: real time 348.9123
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8401110E-02 (-0.3657082E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6074754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.37517277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74698657
PAW double counting = 136792.98023249 -68307.55599813
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -5826.46169350
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43510371 eV
energy without entropy = 82530.42350650 energy(sigma->0) = 82530.43123797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2462: real time 11.2450
TRIAL : cpu time 261.3639: real time 261.3205
CORREC: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 75.8366: real time 75.8289
--------------------------------------------
LOOP: cpu time 349.6034: real time 349.5507
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1162866E-01 (-0.3672998E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6075870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.22863800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74232082
PAW double counting = 136793.17257876 -68307.75202915
entropy T*S EENTRO = 0.01159783
eigenvalues EBANDS = -5828.58824851
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44673237 eV
energy without entropy = 82530.43513454 energy(sigma->0) = 82530.44286642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1527
CMBJ = 1.4439
SETDIJ: cpu time 11.2524: real time 11.2514
TRIAL : cpu time 261.2863: real time 261.2484
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.7788: real time 75.7713
--------------------------------------------
LOOP: cpu time 349.4735: real time 349.4271
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8338733E-02 (-0.3662426E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6075279 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.38340242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74570490
PAW double counting = 136793.45870288 -68308.03093414
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -5826.45242665
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.43839363 eV
energy without entropy = 82530.42679643 energy(sigma->0) = 82530.43452790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2588: real time 11.2577
TRIAL : cpu time 261.3563: real time 261.3131
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.3102: real time 75.3007
--------------------------------------------
LOOP: cpu time 349.0825: real time 349.0286
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1222253E-01 (-0.3679160E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6076380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.23779909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74104857
PAW double counting = 136793.60530579 -68308.18099396
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -5828.57769358
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45061616 eV
energy without entropy = 82530.43901831 energy(sigma->0) = 82530.44675021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1546
CMBJ = 1.4439
SETDIJ: cpu time 11.2385: real time 11.2372
TRIAL : cpu time 261.2433: real time 261.1960
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.4392: real time 75.4303
--------------------------------------------
LOOP: cpu time 349.0788: real time 349.0212
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8332320E-02 (-0.3668512E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6075902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.39285115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74410922
PAW double counting = 136793.85273277 -68308.42109863
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -5826.44135744
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44228384 eV
energy without entropy = 82530.43068664 energy(sigma->0) = 82530.43841811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2518: real time 11.2505
TRIAL : cpu time 261.1514: real time 261.1033
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9719: real time 75.9623
--------------------------------------------
LOOP: cpu time 349.5323: real time 349.4731
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1241055E-01 (-0.3685651E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6076943 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.24806703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73945561
PAW double counting = 136793.96070485 -68308.53213196
entropy T*S EENTRO = 0.01159787
eigenvalues EBANDS = -5828.56601552
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45469439 eV
energy without entropy = 82530.44309651 energy(sigma->0) = 82530.45082843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
POTLOK: cpu time 1.1522: real time 1.1520
CMBJ = 1.4439
SETDIJ: cpu time 11.2519: real time 11.2507
TRIAL : cpu time 261.2721: real time 261.2242
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8298: real time 75.8207
--------------------------------------------
LOOP: cpu time 349.5089: real time 349.4506
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8262758E-02 (-0.3675183E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6076446 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.40305638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.74200862
PAW double counting = 136794.16397746 -68308.72807162
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -5826.42917555
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44643163 eV
energy without entropy = 82530.43483442 energy(sigma->0) = 82530.44256589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1543
CMBJ = 1.4439
SETDIJ: cpu time 11.2534: real time 11.2522
TRIAL : cpu time 261.2934: real time 261.2495
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 76.0299: real time 76.0216
--------------------------------------------
LOOP: cpu time 349.7342: real time 349.6806
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1148039E-01 (-0.3691759E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6077502 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.25675380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73709849
PAW double counting = 136794.24271008 -68308.80978788
entropy T*S EENTRO = 0.01159789
eigenvalues EBANDS = -5828.55610330
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45791202 eV
energy without entropy = 82530.44631413 energy(sigma->0) = 82530.45404606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
POTLOK: cpu time 1.1532: real time 1.1531
CMBJ = 1.4439
SETDIJ: cpu time 11.2559: real time 11.2548
TRIAL : cpu time 261.3317: real time 261.2883
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3999: real time 75.3918
--------------------------------------------
LOOP: cpu time 349.1438: real time 349.0910
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8362957E-02 (-0.3681732E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6077129 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.41120551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73935103
PAW double counting = 136794.41191338 -68308.97157087
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -5826.41968808
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.44954906 eV
energy without entropy = 82530.43795185 energy(sigma->0) = 82530.44568333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2595: real time 11.2584
TRIAL : cpu time 261.3870: real time 261.3488
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2712: real time 75.2643
--------------------------------------------
LOOP: cpu time 349.0749: real time 349.0286
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1251897E-01 (-0.3699133E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6078143 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.26692016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73460271
PAW double counting = 136794.45512263 -68309.01722683
entropy T*S EENTRO = 0.01159791
eigenvalues EBANDS = -5828.54425876
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46206803 eV
energy without entropy = 82530.45047013 energy(sigma->0) = 82530.45820206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
POTLOK: cpu time 1.1553: real time 1.1551
CMBJ = 1.4439
SETDIJ: cpu time 11.2520: real time 11.2510
TRIAL : cpu time 261.1079: real time 261.0662
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 66.5515: real time 66.5453
--------------------------------------------
LOOP: cpu time 340.0700: real time 340.0209
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8591930E-02 (-0.3688955E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6077783 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.42111476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73632829
PAW double counting = 136794.59096948 -68309.14563190
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5826.40782416
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45347610 eV
energy without entropy = 82530.44187887 energy(sigma->0) = 82530.44961036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.2541: real time 11.2530
TRIAL : cpu time 261.2399: real time 261.1967
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8969: real time 75.8893
--------------------------------------------
LOOP: cpu time 349.5495: real time 349.4975
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1176655E-01 (-0.3706139E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6078773 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.27561452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73132266
PAW double counting = 136794.61072336 -68309.16764725
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -5828.53429006
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46524265 eV
energy without entropy = 82530.45364472 energy(sigma->0) = 82530.46137668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2544: real time 11.2535
TRIAL : cpu time 261.1102: real time 261.0679
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2483: real time 75.2397
--------------------------------------------
LOOP: cpu time 348.7699: real time 348.7179
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8761313E-02 (-0.3695791E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6078469 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.42919399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.73264284
PAW double counting = 136794.72568346 -68309.27517950
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5826.39822062
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45648134 eV
energy without entropy = 82530.44488409 energy(sigma->0) = 82530.45261559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2585: real time 11.2573
TRIAL : cpu time 261.3667: real time 261.3181
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.2951: real time 75.2854
--------------------------------------------
LOOP: cpu time 349.0778: real time 349.0182
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1150337E-01 (-0.3712724E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6079447 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28343426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72756809
PAW double counting = 136794.72491728 -68309.27644613
entropy T*S EENTRO = 0.01159795
eigenvalues EBANDS = -5828.52536876
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46798471 eV
energy without entropy = 82530.45638676 energy(sigma->0) = 82530.46411873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.2540: real time 11.2528
TRIAL : cpu time 261.3460: real time 261.3012
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 67.5612: real time 67.5555
--------------------------------------------
LOOP: cpu time 341.3200: real time 341.2681
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8976987E-02 (-0.3702376E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6079107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.43665910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72852801
PAW double counting = 136794.82067470 -68309.36477121
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -5826.38951385
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45900772 eV
energy without entropy = 82530.44741043 energy(sigma->0) = 82530.45514196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2556: real time 11.2546
TRIAL : cpu time 261.1095: real time 261.0638
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9423: real time 75.9335
--------------------------------------------
LOOP: cpu time 349.4640: real time 349.4084
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1075823E-01 (-0.3718683E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6080038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.28939088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72316816
PAW double counting = 136794.81500820 -68309.36121270
entropy T*S EENTRO = 0.01159798
eigenvalues EBANDS = -5828.51855534
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46976595 eV
energy without entropy = 82530.45816797 energy(sigma->0) = 82530.46589996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
POTLOK: cpu time 1.1524: real time 1.1522
CMBJ = 1.4439
SETDIJ: cpu time 11.2568: real time 11.2555
TRIAL : cpu time 261.2719: real time 261.2344
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3855: real time 75.3760
--------------------------------------------
LOOP: cpu time 349.0697: real time 349.0212
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9998987E-02 (-0.3707718E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6079747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.44078739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.72381166
PAW double counting = 136794.90894312 -68309.44792882
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5826.38502081
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.45976696 eV
energy without entropy = 82530.44816964 energy(sigma->0) = 82530.45590119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
POTLOK: cpu time 1.1549: real time 1.1547
CMBJ = 1.4439
SETDIJ: cpu time 11.2549: real time 11.2536
TRIAL : cpu time 261.3252: real time 261.2733
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9452: real time 75.9355
--------------------------------------------
LOOP: cpu time 349.6833: real time 349.6203
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1086390E-01 (-0.3724233E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6080696 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29341516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71849429
PAW double counting = 136794.89864899 -68309.43965370
entropy T*S EENTRO = 0.01159800
eigenvalues EBANDS = -5828.51419212
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47063086 eV
energy without entropy = 82530.45903286 energy(sigma->0) = 82530.46676486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2510: real time 11.2497
TRIAL : cpu time 261.1650: real time 261.1201
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9902: real time 75.9828
--------------------------------------------
LOOP: cpu time 349.5624: real time 349.5087
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9694448E-02 (-0.3713374E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080385 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.44555075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71914300
PAW double counting = 136794.97715756 -68309.51091354
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -5826.37964909
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46093641 eV
energy without entropy = 82530.44933906 energy(sigma->0) = 82530.45707063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1527
CMBJ = 1.4439
SETDIJ: cpu time 11.2555: real time 11.2545
TRIAL : cpu time 261.0064: real time 260.9613
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3555: real time 75.3463
--------------------------------------------
LOOP: cpu time 348.7732: real time 348.7178
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1049716E-01 (-0.3729750E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.29762283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71365700
PAW double counting = 136794.96702447 -68309.50285396
entropy T*S EENTRO = 0.01159803
eigenvalues EBANDS = -5828.50951969
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47143357 eV
energy without entropy = 82530.45983554 energy(sigma->0) = 82530.46756756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
POTLOK: cpu time 1.1530: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2393: real time 11.2381
TRIAL : cpu time 261.2121: real time 261.1661
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.1910: real time 75.1845
--------------------------------------------
LOOP: cpu time 348.7985: real time 348.7445
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9155915E-02 (-0.3719229E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080986 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.45095911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.71444282
PAW double counting = 136795.03621643 -68309.56462008
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -5826.37355167
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46227765 eV
energy without entropy = 82530.45068027 energy(sigma->0) = 82530.45841186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2346: real time 11.2336
TRIAL : cpu time 261.1999: real time 261.1593
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2579: real time 75.2511
--------------------------------------------
LOOP: cpu time 348.8491: real time 348.8004
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9820485E-02 (-0.3734851E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081996 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30173426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70858710
PAW double counting = 136795.03124811 -68309.56200980
entropy T*S EENTRO = 0.01159806
eigenvalues EBANDS = -5828.50474162
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47209814 eV
energy without entropy = 82530.46050008 energy(sigma->0) = 82530.46823212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2499: real time 11.2489
TRIAL : cpu time 261.0596: real time 261.0242
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7650: real time 75.7570
--------------------------------------------
LOOP: cpu time 349.2316: real time 349.1870
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1003012E-01 (-0.3723677E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.45361183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70930451
PAW double counting = 136795.10513154 -68309.62868838
entropy T*S EENTRO = 0.01159740
eigenvalues EBANDS = -5826.37081713
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46206802 eV
energy without entropy = 82530.45047061 energy(sigma->0) = 82530.45820221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2544: real time 11.2534
TRIAL : cpu time 261.4215: real time 261.3773
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9690: real time 75.9599
--------------------------------------------
LOOP: cpu time 349.8030: real time 349.7486
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9897517E-02 (-0.3739623E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30398824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70346544
PAW double counting = 136795.09546713 -68309.62154211
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -5828.50218532
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47196553 eV
energy without entropy = 82530.46036744 energy(sigma->0) = 82530.46809950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
POTLOK: cpu time 1.1554: real time 1.1552
CMBJ = 1.4439
SETDIJ: cpu time 11.2412: real time 11.2400
TRIAL : cpu time 261.2285: real time 261.1875
CORREC: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 75.2190: real time 75.2103
--------------------------------------------
LOOP: cpu time 348.8480: real time 348.7969
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9608774E-02 (-0.3728461E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082074 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.45679571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.70443579
PAW double counting = 136795.16716962 -68309.68609097
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5826.36711129
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46235676 eV
energy without entropy = 82530.45075933 energy(sigma->0) = 82530.45849095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
POTLOK: cpu time 1.1557: real time 1.1555
CMBJ = 1.4439
SETDIJ: cpu time 11.2544: real time 11.2532
TRIAL : cpu time 261.3079: real time 261.2612
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.7005: real time 75.6916
--------------------------------------------
LOOP: cpu time 349.4216: real time 349.3645
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9566878E-02 (-0.3744145E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083128 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30637982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69849054
PAW double counting = 136795.16391064 -68309.68561881
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -5828.49922757
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47192364 eV
energy without entropy = 82530.46032553 energy(sigma->0) = 82530.46805760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
POTLOK: cpu time 1.1530: real time 1.1528
CMBJ = 1.4439
SETDIJ: cpu time 11.2583: real time 11.2573
TRIAL : cpu time 261.2406: real time 261.1993
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2718: real time 75.2645
--------------------------------------------
LOOP: cpu time 348.9268: real time 348.8770
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9498674E-02 (-0.3732872E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.45958644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69970028
PAW double counting = 136795.23529025 -68309.74993439
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5826.36379409
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46242496 eV
energy without entropy = 82530.45082754 energy(sigma->0) = 82530.45855915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
POTLOK: cpu time 1.1549: real time 1.1547
CMBJ = 1.4439
SETDIJ: cpu time 11.2569: real time 11.2556
TRIAL : cpu time 261.2452: real time 261.1999
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.6781: real time 75.6687
--------------------------------------------
LOOP: cpu time 349.3382: real time 349.2821
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9696307E-02 (-0.3748817E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.30921204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69375474
PAW double counting = 136795.23293492 -68309.75050822
entropy T*S EENTRO = 0.01159813
eigenvalues EBANDS = -5828.49559678
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47212127 eV
energy without entropy = 82530.46052314 energy(sigma->0) = 82530.46825523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1537
CMBJ = 1.4439
SETDIJ: cpu time 11.2484: real time 11.2470
TRIAL : cpu time 261.2430: real time 261.1953
CORREC: cpu time 0.0031: real time 0.0030
CHARGE: cpu time 75.7961: real time 75.7872
--------------------------------------------
LOOP: cpu time 349.4447: real time 349.3865
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8334172E-02 (-0.3738124E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083122 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.46513940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69543284
PAW double counting = 136795.30130489 -68309.81153539
entropy T*S EENTRO = 0.01159744
eigenvalues EBANDS = -5826.35702520
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46378710 eV
energy without entropy = 82530.45218966 energy(sigma->0) = 82530.45992128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2539: real time 11.2527
TRIAL : cpu time 261.3166: real time 261.2675
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.7359: real time 75.7272
--------------------------------------------
LOOP: cpu time 349.4632: real time 349.4040
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9492478E-02 (-0.3753631E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084337 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.31429542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68931461
PAW double counting = 136795.30311420 -68309.81660388
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -5828.48899861
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47327957 eV
energy without entropy = 82530.46168144 energy(sigma->0) = 82530.46941353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1527
CMBJ = 1.4439
SETDIJ: cpu time 11.2548: real time 11.2535
TRIAL : cpu time 261.2416: real time 261.1942
CORREC: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 75.2340: real time 75.2250
--------------------------------------------
LOOP: cpu time 348.8868: real time 348.8288
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8267735E-02 (-0.3742785E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.47092053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.69130706
PAW double counting = 136795.37858892 -68309.88467936
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5826.35003362
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46501184 eV
energy without entropy = 82530.45341440 energy(sigma->0) = 82530.46114603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2545: real time 11.2532
TRIAL : cpu time 261.3885: real time 261.3433
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.4415: real time 75.4329
--------------------------------------------
LOOP: cpu time 349.2423: real time 349.1870
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1041704E-01 (-0.3759135E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085021 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.32137462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68532208
PAW double counting = 136795.37430627 -68309.88364594
entropy T*S EENTRO = 0.01159815
eigenvalues EBANDS = -5828.47992758
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47542888 eV
energy without entropy = 82530.46383072 energy(sigma->0) = 82530.47156282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1530
CMBJ = 1.4439
SETDIJ: cpu time 11.2588: real time 11.2576
TRIAL : cpu time 261.2312: real time 261.1833
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7040: real time 75.6949
--------------------------------------------
LOOP: cpu time 349.3503: real time 349.2919
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7138521E-02 (-0.3748700E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084317 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48089639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68772188
PAW double counting = 136795.44163580 -68309.94323360
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5826.33768672
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.46829035 eV
energy without entropy = 82530.45669293 energy(sigma->0) = 82530.46442455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2577: real time 11.2565
TRIAL : cpu time 261.3228: real time 261.2793
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9809: real time 75.9717
--------------------------------------------
LOOP: cpu time 349.7187: real time 349.6647
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9887188E-02 (-0.3764483E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.33036834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68141293
PAW double counting = 136795.44234147 -68309.94748721
entropy T*S EENTRO = 0.01159817
eigenvalues EBANDS = -5828.46846996
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47817754 eV
energy without entropy = 82530.46657937 energy(sigma->0) = 82530.47431149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
POTLOK: cpu time 1.1548: real time 1.1546
CMBJ = 1.4439
SETDIJ: cpu time 11.2381: real time 11.2368
TRIAL : cpu time 261.4266: real time 261.3838
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 76.0733: real time 76.0648
--------------------------------------------
LOOP: cpu time 349.8958: real time 349.8430
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7852694E-02 (-0.3753357E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084851 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.48879080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68380088
PAW double counting = 136795.51213720 -68310.00967907
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5826.32789276
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47032485 eV
energy without entropy = 82530.45872742 energy(sigma->0) = 82530.46645904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2515: real time 11.2502
TRIAL : cpu time 261.2525: real time 261.2041
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.7899: real time 75.7806
--------------------------------------------
LOOP: cpu time 349.4505: real time 349.3914
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1004406E-01 (-0.3769323E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086147 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.33782131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67761487
PAW double counting = 136795.51051284 -68310.01179926
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5828.45888688
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48036891 eV
energy without entropy = 82530.46877072 energy(sigma->0) = 82530.47650285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2543: real time 11.2531
TRIAL : cpu time 261.3010: real time 261.2547
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3039: real time 75.2942
--------------------------------------------
LOOP: cpu time 349.0151: real time 348.9577
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7137057E-02 (-0.3758505E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.49779343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68036122
PAW double counting = 136795.56945277 -68310.06303189
entropy T*S EENTRO = 0.01159744
eigenvalues EBANDS = -5826.31650624
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47323186 eV
energy without entropy = 82530.46163442 energy(sigma->0) = 82530.46936604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
POTLOK: cpu time 1.1555: real time 1.1553
CMBJ = 1.4439
SETDIJ: cpu time 11.2443: real time 11.2430
TRIAL : cpu time 261.4728: real time 261.4268
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.7232: real time 75.7147
--------------------------------------------
LOOP: cpu time 349.5990: real time 349.5431
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9556938E-02 (-0.3774042E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086589 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.34560207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67397509
PAW double counting = 136795.56856980 -68310.06625252
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5828.44865018
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48278879 eV
energy without entropy = 82530.47119058 energy(sigma->0) = 82530.47892272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
POTLOK: cpu time 1.1541: real time 1.1539
CMBJ = 1.4439
SETDIJ: cpu time 11.2535: real time 11.2523
TRIAL : cpu time 261.3128: real time 261.2629
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.7485: real time 75.7390
--------------------------------------------
LOOP: cpu time 349.4722: real time 349.4113
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7895940E-02 (-0.3762360E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.50425421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67672346
PAW double counting = 136795.63004241 -68310.12024390
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5826.30812435
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47489285 eV
energy without entropy = 82530.46329540 energy(sigma->0) = 82530.47102704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1542
CMBJ = 1.4439
SETDIJ: cpu time 11.2574: real time 11.2562
TRIAL : cpu time 261.0641: real time 261.0123
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.3389: real time 75.3295
--------------------------------------------
LOOP: cpu time 348.8177: real time 348.7551
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9179364E-02 (-0.3777765E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.35077400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67041112
PAW double counting = 136795.62922059 -68310.12382802
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5828.44170615
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48407222 eV
energy without entropy = 82530.47247398 energy(sigma->0) = 82530.48020614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
POTLOK: cpu time 1.1518: real time 1.1517
CMBJ = 1.4439
SETDIJ: cpu time 11.2556: real time 11.2543
TRIAL : cpu time 261.1171: real time 261.0678
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2078: real time 75.1986
--------------------------------------------
LOOP: cpu time 348.7355: real time 348.6755
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7068959E-02 (-0.3766738E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6086245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.51100082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67354585
PAW double counting = 136795.68076602 -68310.16776733
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5826.29928994
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47700326 eV
energy without entropy = 82530.46540579 energy(sigma->0) = 82530.47313744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2565: real time 11.2552
TRIAL : cpu time 261.1235: real time 261.0786
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.6734: real time 75.6644
--------------------------------------------
LOOP: cpu time 349.2101: real time 349.1548
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9884783E-02 (-0.3782506E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087473 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.35866043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66742802
PAW double counting = 136795.66531309 -68310.15670919
entropy T*S EENTRO = 0.01159827
eigenvalues EBANDS = -5828.43123214
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48688804 eV
energy without entropy = 82530.47528978 energy(sigma->0) = 82530.48302195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
POTLOK: cpu time 1.1520: real time 1.1520
CMBJ = 1.4439
SETDIJ: cpu time 11.2357: real time 11.2344
TRIAL : cpu time 261.0093: real time 260.9631
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2546: real time 75.2456
--------------------------------------------
LOOP: cpu time 348.6549: real time 348.5984
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7877655E-02 (-0.3770554E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6086624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.51790923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67041689
PAW double counting = 136795.72327507 -68310.20728208
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5826.29023976
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.47901039 eV
energy without entropy = 82530.46741291 energy(sigma->0) = 82530.47514456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1539
CMBJ = 1.4439
SETDIJ: cpu time 11.2516: real time 11.2504
TRIAL : cpu time 261.3300: real time 261.2806
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8539: real time 75.8442
--------------------------------------------
LOOP: cpu time 349.5926: real time 349.5321
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9283578E-02 (-0.3785917E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.36404707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66431746
PAW double counting = 136795.71921396 -68310.20788655
entropy T*S EENTRO = 0.01159828
eigenvalues EBANDS = -5828.42405254
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48829397 eV
energy without entropy = 82530.47669568 energy(sigma->0) = 82530.48442787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
POTLOK: cpu time 1.1530: real time 1.1528
CMBJ = 1.4439
SETDIJ: cpu time 11.2587: real time 11.2574
TRIAL : cpu time 261.0588: real time 261.0105
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.4112: real time 75.4009
--------------------------------------------
LOOP: cpu time 348.8847: real time 348.8247
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6551500E-02 (-0.3774948E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087127 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.52550583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66779404
PAW double counting = 136795.75773704 -68310.23876810
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5826.28026420
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48174247 eV
energy without entropy = 82530.47014499 energy(sigma->0) = 82530.47787664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2562: real time 11.2550
TRIAL : cpu time 261.3523: real time 261.3061
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 76.0780: real time 76.0703
--------------------------------------------
LOOP: cpu time 349.8430: real time 349.7877
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1010631E-01 (-0.3790764E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.37306796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66189443
PAW double counting = 136795.73821941 -68310.22388321
entropy T*S EENTRO = 0.01159830
eigenvalues EBANDS = -5828.41206260
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49184878 eV
energy without entropy = 82530.48025048 energy(sigma->0) = 82530.48798268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1550
CMBJ = 1.4439
SETDIJ: cpu time 11.2591: real time 11.2579
TRIAL : cpu time 261.3306: real time 261.2837
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3765: real time 75.3670
--------------------------------------------
LOOP: cpu time 349.1245: real time 349.0667
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7321431E-02 (-0.3778918E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.53369465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66515841
PAW double counting = 136795.79283471 -68310.27101476
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5826.26950589
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48452735 eV
energy without entropy = 82530.47292986 energy(sigma->0) = 82530.48066152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1537
CMBJ = 1.4439
SETDIJ: cpu time 11.2554: real time 11.2541
TRIAL : cpu time 261.2836: real time 261.2344
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.3727: real time 75.3635
--------------------------------------------
LOOP: cpu time 349.0688: real time 349.0088
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9349644E-02 (-0.3794308E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088749 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.37959172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65911927
PAW double counting = 136795.77082632 -68310.25382459
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.40340100
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49387699 eV
energy without entropy = 82530.48227868 energy(sigma->0) = 82530.49001089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
POTLOK: cpu time 1.1549: real time 1.1547
CMBJ = 1.4439
SETDIJ: cpu time 11.2574: real time 11.2561
TRIAL : cpu time 261.1486: real time 261.1020
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7074: real time 75.6987
--------------------------------------------
LOOP: cpu time 349.2714: real time 349.2146
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7697959E-02 (-0.3782164E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.53913108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66231654
PAW double counting = 136795.82456104 -68310.30033031
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5826.26198669
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48617903 eV
energy without entropy = 82530.47458154 energy(sigma->0) = 82530.48231320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
POTLOK: cpu time 1.1541: real time 1.1539
CMBJ = 1.4439
SETDIJ: cpu time 11.2523: real time 11.2510
TRIAL : cpu time 261.3273: real time 261.2885
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 66.4915: real time 66.4863
--------------------------------------------
LOOP: cpu time 340.2283: real time 340.1829
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9312133E-02 (-0.3797661E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.38446989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65655177
PAW double counting = 136795.80395762 -68310.28469583
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.39660124
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49549116 eV
energy without entropy = 82530.48389285 energy(sigma->0) = 82530.49162506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1530
CMBJ = 1.4439
SETDIJ: cpu time 11.2879: real time 11.2869
TRIAL : cpu time 261.3353: real time 261.2965
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.2354: real time 75.2284
--------------------------------------------
LOOP: cpu time 349.0149: real time 348.9680
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7593361E-02 (-0.3785651E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.54383822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65987841
PAW double counting = 136795.85496167 -68310.32868220
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5826.25517140
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48789780 eV
energy without entropy = 82530.47630031 energy(sigma->0) = 82530.48403197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2536: real time 11.2526
TRIAL : cpu time 261.3968: real time 261.3601
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.6817: real time 75.6742
--------------------------------------------
LOOP: cpu time 349.4893: real time 349.4440
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9138457E-02 (-0.3800952E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.38862757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65423681
PAW double counting = 136795.83842739 -68310.31730489
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.39044421
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49703626 eV
energy without entropy = 82530.48543795 energy(sigma->0) = 82530.49317016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2592: real time 11.2582
TRIAL : cpu time 261.1703: real time 261.1276
CORREC: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 75.3048: real time 75.2976
--------------------------------------------
LOOP: cpu time 348.8918: real time 348.8408
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7486221E-02 (-0.3789063E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088351 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.54825671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65767124
PAW double counting = 136795.89124466 -68310.36320045
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5826.24865824
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.48955004 eV
energy without entropy = 82530.47795255 energy(sigma->0) = 82530.48568421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2585: real time 11.2576
TRIAL : cpu time 261.4704: real time 261.4304
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.7715: real time 75.7642
--------------------------------------------
LOOP: cpu time 349.6572: real time 349.6087
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9358206E-02 (-0.3804312E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.39316515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65222707
PAW double counting = 136795.87278601 -68310.35003202
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.38365639
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49890824 eV
energy without entropy = 82530.48730993 energy(sigma->0) = 82530.49504214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2589: real time 11.2579
TRIAL : cpu time 261.4072: real time 261.3678
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3610: real time 75.3525
--------------------------------------------
LOOP: cpu time 349.1838: real time 349.1348
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7416115E-02 (-0.3792389E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088599 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.55345702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65582812
PAW double counting = 136795.92874393 -68310.39903263
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5826.24133980
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49149213 eV
energy without entropy = 82530.47989464 energy(sigma->0) = 82530.48762630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1528
CMBJ = 1.4439
SETDIJ: cpu time 11.2538: real time 11.2526
TRIAL : cpu time 261.1747: real time 261.1281
CORREC: cpu time 0.0029: real time 0.0028
CHARGE: cpu time 75.8408: real time 75.8321
--------------------------------------------
LOOP: cpu time 349.4255: real time 349.3687
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9646380E-02 (-0.3808049E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.39844262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65049654
PAW double counting = 136795.89976530 -68310.37540786
entropy T*S EENTRO = 0.01159832
eigenvalues EBANDS = -5828.37602156
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50113851 eV
energy without entropy = 82530.48954019 energy(sigma->0) = 82530.49727240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2486: real time 11.2474
TRIAL : cpu time 261.2144: real time 261.1681
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.1822: real time 75.1733
--------------------------------------------
LOOP: cpu time 348.8013: real time 348.7447
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7080065E-02 (-0.3796166E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088850 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.55973565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65409896
PAW double counting = 136795.95580144 -68310.42437289
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5826.23248296
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49405844 eV
energy without entropy = 82530.48246096 energy(sigma->0) = 82530.49019262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2567: real time 11.2555
TRIAL : cpu time 260.9372: real time 260.8960
CORREC: cpu time 0.0029: real time 0.0028
CHARGE: cpu time 75.2718: real time 75.2637
--------------------------------------------
LOOP: cpu time 348.6232: real time 348.5724
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9694690E-02 (-0.3811857E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089938 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.40478677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64891208
PAW double counting = 136795.92886773 -68310.40286043
entropy T*S EENTRO = 0.01159832
eigenvalues EBANDS = -5828.36712818
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50375313 eV
energy without entropy = 82530.49215482 energy(sigma->0) = 82530.49988703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
POTLOK: cpu time 1.1553: real time 1.1551
CMBJ = 1.4439
SETDIJ: cpu time 11.2559: real time 11.2547
TRIAL : cpu time 261.2676: real time 261.2244
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.1930: real time 75.1840
--------------------------------------------
LOOP: cpu time 348.8750: real time 348.8214
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7526916E-02 (-0.3799354E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.56516992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65233145
PAW double counting = 136795.99251310 -68310.45975038
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5826.22444758
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49622622 eV
energy without entropy = 82530.48462873 energy(sigma->0) = 82530.49236039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2485: real time 11.2472
TRIAL : cpu time 260.9466: real time 260.9023
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 68.3361: real time 68.3293
--------------------------------------------
LOOP: cpu time 341.6885: real time 341.6360
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8527074E-02 (-0.3814402E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089962 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.40752525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64712955
PAW double counting = 136795.97316344 -68310.44626148
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.36250168
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50475329 eV
energy without entropy = 82530.49315498 energy(sigma->0) = 82530.50088719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1530
CMBJ = 1.4439
SETDIJ: cpu time 11.2308: real time 11.2296
TRIAL : cpu time 261.4414: real time 261.3960
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.2649: real time 75.2560
--------------------------------------------
LOOP: cpu time 349.0934: real time 349.0375
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7610000E-02 (-0.3802168E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.56700916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65064204
PAW double counting = 136796.03751801 -68310.50415475
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5826.22060239
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49714329 eV
energy without entropy = 82530.48554580 energy(sigma->0) = 82530.49327746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2490: real time 11.2477
TRIAL : cpu time 261.0458: real time 261.0182
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 61.9543: real time 61.9495
--------------------------------------------
LOOP: cpu time 335.4068: real time 335.3729
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9074015E-02 (-0.3817643E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.41005606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64590775
PAW double counting = 136796.01648411 -68310.48902625
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.35784095
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50621731 eV
energy without entropy = 82530.49461900 energy(sigma->0) = 82530.50235120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1535
CMBJ = 1.4439
SETDIJ: cpu time 11.2501: real time 11.2492
TRIAL : cpu time 261.2620: real time 261.2194
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 67.5401: real time 67.5333
--------------------------------------------
LOOP: cpu time 341.2092: real time 341.1587
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7125762E-02 (-0.3805629E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088914 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.57045080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64962146
PAW double counting = 136796.08400058 -68310.55021483
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -5826.21461440
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.49909155 eV
energy without entropy = 82530.48749405 energy(sigma->0) = 82530.49522571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
POTLOK: cpu time 1.1571: real time 1.1570
CMBJ = 1.4439
SETDIJ: cpu time 11.2521: real time 11.2512
TRIAL : cpu time 261.3140: real time 261.2783
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 68.0411: real time 68.0361
--------------------------------------------
LOOP: cpu time 341.7673: real time 341.7255
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8915005E-02 (-0.3821029E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089962 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.41323002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64502616
PAW double counting = 136796.06319055 -68310.53542381
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.35230506
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50800655 eV
energy without entropy = 82530.49640824 energy(sigma->0) = 82530.50414045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1528
CMBJ = 1.4439
SETDIJ: cpu time 11.2532: real time 11.2521
TRIAL : cpu time 261.2877: real time 261.2534
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.0811: real time 75.0735
--------------------------------------------
LOOP: cpu time 348.7780: real time 348.7350
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6812576E-02 (-0.3809169E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088911 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.57415903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64881003
PAW double counting = 136796.13260444 -68310.59857195
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5826.20823904
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50119397 eV
energy without entropy = 82530.48959647 energy(sigma->0) = 82530.49732814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1527
CMBJ = 1.4439
SETDIJ: cpu time 11.2483: real time 11.2473
TRIAL : cpu time 261.1322: real time 261.0942
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2206: real time 75.2135
--------------------------------------------
LOOP: cpu time 348.7570: real time 348.7108
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9204908E-02 (-0.3824505E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089933 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.41766431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64445788
PAW double counting = 136796.11002761 -68310.58196280
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.34520824
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51039888 eV
energy without entropy = 82530.49880058 energy(sigma->0) = 82530.50653278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1548
CMBJ = 1.4439
SETDIJ: cpu time 11.2507: real time 11.2498
TRIAL : cpu time 261.3123: real time 261.2751
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3664: real time 75.3591
--------------------------------------------
LOOP: cpu time 349.0874: real time 349.0418
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6759183E-02 (-0.3812654E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088821 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.57904870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64825521
PAW double counting = 136796.18384895 -68310.64958239
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -5826.20058291
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50363970 eV
energy without entropy = 82530.49204217 energy(sigma->0) = 82530.49977386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1545
CMBJ = 1.4439
SETDIJ: cpu time 11.2549: real time 11.2540
TRIAL : cpu time 261.3644: real time 261.3229
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.5744: real time 75.5664
--------------------------------------------
LOOP: cpu time 349.3516: real time 349.3009
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8874797E-02 (-0.3827879E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089826 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.42155688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64387693
PAW double counting = 136796.16437204 -68310.63628456
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.33864179
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51251450 eV
energy without entropy = 82530.50091619 energy(sigma->0) = 82530.50864839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2365: real time 11.2353
TRIAL : cpu time 261.0908: real time 261.0489
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3154: real time 75.3074
--------------------------------------------
LOOP: cpu time 348.7985: real time 348.7480
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6810573E-02 (-0.3816093E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088721 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.58255368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64776525
PAW double counting = 136796.23655181 -68310.70238748
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -5826.19442151
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50570392 eV
energy without entropy = 82530.49410638 energy(sigma->0) = 82530.50183807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2339: real time 11.2327
TRIAL : cpu time 261.1994: real time 261.1635
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3398: real time 75.3307
--------------------------------------------
LOOP: cpu time 348.9302: real time 348.8839
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9293778E-02 (-0.3831509E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.42570545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64371262
PAW double counting = 136796.21368897 -68310.68570416
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.33174306
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51499770 eV
energy without entropy = 82530.50339939 energy(sigma->0) = 82530.51113160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2474: real time 11.2461
TRIAL : cpu time 261.1330: real time 261.0953
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3538: real time 75.3459
--------------------------------------------
LOOP: cpu time 348.8920: real time 348.8448
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6614747E-02 (-0.3819833E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088524 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.58733833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64771912
PAW double counting = 136796.28858282 -68310.75460536
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -5826.18672484
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.50838295 eV
energy without entropy = 82530.49678538 energy(sigma->0) = 82530.50451710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1535
CMBJ = 1.4439
SETDIJ: cpu time 11.2540: real time 11.2530
TRIAL : cpu time 261.5048: real time 261.4631
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2635: real time 75.2556
--------------------------------------------
LOOP: cpu time 349.1789: real time 349.1281
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9039321E-02 (-0.3835096E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.42956768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64365496
PAW double counting = 136796.26662995 -68310.73907837
entropy T*S EENTRO = 0.01159832
eigenvalues EBANDS = -5828.32496538
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51742227 eV
energy without entropy = 82530.50582395 energy(sigma->0) = 82530.51355617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
POTLOK: cpu time 1.1554: real time 1.1553
CMBJ = 1.4439
SETDIJ: cpu time 11.2371: real time 11.2362
TRIAL : cpu time 261.4704: real time 261.4214
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0589: real time 76.0498
--------------------------------------------
LOOP: cpu time 349.9250: real time 349.8658
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6565657E-02 (-0.3823537E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088371 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.59132815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64783468
PAW double counting = 136796.34120205 -68310.80767597
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -5826.17992554
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51085662 eV
energy without entropy = 82530.49925904 energy(sigma->0) = 82530.50699076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2538: real time 11.2525
TRIAL : cpu time 261.3077: real time 261.2620
CORREC: cpu time 0.0029: real time 0.0028
CHARGE: cpu time 76.0665: real time 76.0582
--------------------------------------------
LOOP: cpu time 349.7862: real time 349.7307
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9900907E-02 (-0.3839334E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.43493992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64411134
PAW double counting = 136796.31493207 -68310.78776874
entropy T*S EENTRO = 0.01159833
eigenvalues EBANDS = -5828.31632605
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52075752 eV
energy without entropy = 82530.50915919 energy(sigma->0) = 82530.51689141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1527
CMBJ = 1.4439
SETDIJ: cpu time 11.2513: real time 11.2503
TRIAL : cpu time 261.2049: real time 261.1622
CORREC: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 75.1569: real time 75.1493
--------------------------------------------
LOOP: cpu time 348.7694: real time 348.7178
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6356880E-02 (-0.3827555E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6088125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.59758093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64834827
PAW double counting = 136796.39169542 -68310.85859770
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -5826.17021397
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51440065 eV
energy without entropy = 82530.50280305 energy(sigma->0) = 82530.51053478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2514: real time 11.2504
TRIAL : cpu time 261.4887: real time 261.4446
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3953: real time 75.3861
--------------------------------------------
LOOP: cpu time 349.2926: real time 349.2382
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9251220E-02 (-0.3843205E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6089124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.43978242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64450787
PAW double counting = 136796.36915248 -68310.84266972
entropy T*S EENTRO = 0.01159834
eigenvalues EBANDS = -5828.30830516
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52365187 eV
energy without entropy = 82530.51205352 energy(sigma->0) = 82530.51978575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
POTLOK: cpu time 1.1549: real time 1.1547
CMBJ = 1.4439
SETDIJ: cpu time 11.2516: real time 11.2503
TRIAL : cpu time 261.1699: real time 261.1202
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.1098: real time 76.0999
--------------------------------------------
LOOP: cpu time 349.6893: real time 349.6284
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5866353E-02 (-0.3831878E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087919 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.60310381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64894370
PAW double counting = 136796.44358424 -68310.91114715
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -5826.16124105
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.51778551 eV
energy without entropy = 82530.50618791 energy(sigma->0) = 82530.51391964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1535
CMBJ = 1.4439
SETDIJ: cpu time 11.2485: real time 11.2472
TRIAL : cpu time 261.2155: real time 261.1756
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 76.0131: real time 76.0051
--------------------------------------------
LOOP: cpu time 349.6339: real time 349.5845
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1005972E-01 (-0.3847822E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.44666154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64548207
PAW double counting = 136796.41391784 -68310.88804535
entropy T*S EENTRO = 0.01159835
eigenvalues EBANDS = -5828.29759661
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52784523 eV
energy without entropy = 82530.51624689 energy(sigma->0) = 82530.52397912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
POTLOK: cpu time 1.1527: real time 1.1525
CMBJ = 1.4439
SETDIJ: cpu time 11.2448: real time 11.2438
TRIAL : cpu time 261.4360: real time 261.3964
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2444: real time 75.2371
--------------------------------------------
LOOP: cpu time 349.0809: real time 349.0329
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5596030E-02 (-0.3836435E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087632 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.61110549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64995656
PAW double counting = 136796.48881418 -68310.95692540
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -5826.14924022
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52224920 eV
energy without entropy = 82530.51065159 energy(sigma->0) = 82530.51838333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
POTLOK: cpu time 1.1559: real time 1.1557
CMBJ = 1.4439
SETDIJ: cpu time 11.2537: real time 11.2527
TRIAL : cpu time 261.3564: real time 261.3129
CORREC: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 70.0339: real time 70.0261
--------------------------------------------
LOOP: cpu time 343.8038: real time 343.7513
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9275188E-02 (-0.3851808E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.45314176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64625552
PAW double counting = 136796.46256963 -68310.93751045
entropy T*S EENTRO = 0.01159835
eigenvalues EBANDS = -5828.28739739
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53152439 eV
energy without entropy = 82530.51992604 energy(sigma->0) = 82530.52765827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2546: real time 11.2534
TRIAL : cpu time 261.2171: real time 261.1713
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.6741: real time 75.6649
--------------------------------------------
LOOP: cpu time 349.3029: real time 349.2464
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5858652E-02 (-0.3840331E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.61694390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65072021
PAW double counting = 136796.53651310 -68311.00544887
entropy T*S EENTRO = 0.01159762
eigenvalues EBANDS = -5826.13992438
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52566574 eV
energy without entropy = 82530.51406812 energy(sigma->0) = 82530.52179986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
POTLOK: cpu time 1.1534: real time 1.1532
CMBJ = 1.4439
SETDIJ: cpu time 11.2380: real time 11.2368
TRIAL : cpu time 261.2281: real time 261.1841
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 66.7515: real time 66.7440
--------------------------------------------
LOOP: cpu time 340.3742: real time 340.3212
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9972512E-02 (-0.3856163E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088400 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.45992244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64729419
PAW double counting = 136796.49740341 -68310.97306262
entropy T*S EENTRO = 0.01159836
eigenvalues EBANDS = -5828.27682313
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53563825 eV
energy without entropy = 82530.52403989 energy(sigma->0) = 82530.53177213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2354: real time 11.2342
TRIAL : cpu time 261.4944: real time 261.4495
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2911: real time 75.2815
--------------------------------------------
LOOP: cpu time 349.1775: real time 349.1216
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6039218E-02 (-0.3844043E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6087033 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.62389866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65166277
PAW double counting = 136796.57723251 -68311.04693085
entropy T*S EENTRO = 0.01159763
eigenvalues EBANDS = -5826.12921633
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.52959903 eV
energy without entropy = 82530.51800140 energy(sigma->0) = 82530.52573315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2522: real time 11.2510
TRIAL : cpu time 261.5051: real time 261.4605
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9827: real time 75.9751
--------------------------------------------
LOOP: cpu time 349.8973: real time 349.8437
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8653329E-02 (-0.3859047E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6088071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.46434348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64798682
PAW double counting = 136796.54571334 -68311.02244645
entropy T*S EENTRO = 0.01159836
eigenvalues EBANDS = -5828.26940673
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53825236 eV
energy without entropy = 82530.52665400 energy(sigma->0) = 82530.53438624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1537
CMBJ = 1.4439
SETDIJ: cpu time 11.2487: real time 11.2477
TRIAL : cpu time 261.2842: real time 261.2458
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2823: real time 75.2751
--------------------------------------------
LOOP: cpu time 348.9720: real time 348.9253
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5990996E-02 (-0.3847337E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6086743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.62788494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65245948
PAW double counting = 136796.61701621 -68311.08778250
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -5826.12229648
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53226137 eV
energy without entropy = 82530.52066373 energy(sigma->0) = 82530.52839549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
POTLOK: cpu time 1.1530: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2493: real time 11.2483
TRIAL : cpu time 261.3368: real time 261.2953
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9507: real time 75.9432
--------------------------------------------
LOOP: cpu time 349.6931: real time 349.6430
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9451467E-02 (-0.3862679E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.46941069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64910547
PAW double counting = 136796.57072635 -68311.04842998
entropy T*S EENTRO = 0.01159836
eigenvalues EBANDS = -5828.26102719
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54171283 eV
energy without entropy = 82530.53011447 energy(sigma->0) = 82530.53784671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
POTLOK: cpu time 1.1563: real time 1.1562
CMBJ = 1.4439
SETDIJ: cpu time 11.2503: real time 11.2493
TRIAL : cpu time 261.2588: real time 261.2164
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.9976: real time 75.9894
--------------------------------------------
LOOP: cpu time 349.6662: real time 349.6145
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6119416E-02 (-0.3850544E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6086376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.63350370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65357256
PAW double counting = 136796.65089821 -68311.12256698
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5826.11355627
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53559342 eV
energy without entropy = 82530.52399576 energy(sigma->0) = 82530.53172753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
POTLOK: cpu time 1.1541: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2563: real time 11.2553
TRIAL : cpu time 261.2097: real time 261.1680
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.8318: real time 75.8244
--------------------------------------------
LOOP: cpu time 349.4550: real time 349.4048
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8525585E-02 (-0.3865258E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.47295269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.64993150
PAW double counting = 136796.61372382 -68311.09262671
entropy T*S EENTRO = 0.01159837
eigenvalues EBANDS = -5828.25470581
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54411900 eV
energy without entropy = 82530.53252063 energy(sigma->0) = 82530.54025288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1531
CMBJ = 1.4439
SETDIJ: cpu time 11.2530: real time 11.2520
TRIAL : cpu time 261.4583: real time 261.4178
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2072: real time 75.1982
--------------------------------------------
LOOP: cpu time 349.0750: real time 349.0244
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6513474E-02 (-0.3853184E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6086133 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.63618154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65433418
PAW double counting = 136796.68718614 -68311.16001406
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5826.10846880
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.53760553 eV
energy without entropy = 82530.52600786 energy(sigma->0) = 82530.53373964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2328: real time 11.2315
TRIAL : cpu time 261.1794: real time 261.1305
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0226: real time 76.0135
--------------------------------------------
LOOP: cpu time 349.5914: real time 349.5327
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9751738E-02 (-0.3868771E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087236 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.47759624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65111700
PAW double counting = 136796.63796757 -68311.11774703
entropy T*S EENTRO = 0.01159838
eigenvalues EBANDS = -5828.24713293
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54735727 eV
energy without entropy = 82530.53575888 energy(sigma->0) = 82530.54349114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2481: real time 11.2468
TRIAL : cpu time 261.1230: real time 261.0795
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7877: real time 75.7807
--------------------------------------------
LOOP: cpu time 349.3162: real time 349.2642
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5986200E-02 (-0.3856632E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.64254642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65554385
PAW double counting = 136796.71371500 -68311.18724896
entropy T*S EENTRO = 0.01159768
eigenvalues EBANDS = -5826.09884202
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54137106 eV
energy without entropy = 82530.52977339 energy(sigma->0) = 82530.53750517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1537
CMBJ = 1.4439
SETDIJ: cpu time 11.2564: real time 11.2552
TRIAL : cpu time 261.4898: real time 261.4496
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9831: real time 75.9744
--------------------------------------------
LOOP: cpu time 349.8863: real time 349.8361
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9674932E-02 (-0.3872263E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6087001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.48434650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65220642
PAW double counting = 136796.66174963 -68311.14199507
entropy T*S EENTRO = 0.01159839
eigenvalues EBANDS = -5828.23731739
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55104600 eV
energy without entropy = 82530.53944760 energy(sigma->0) = 82530.54717987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
POTLOK: cpu time 1.1549: real time 1.1547
CMBJ = 1.4439
SETDIJ: cpu time 11.2574: real time 11.2564
TRIAL : cpu time 261.2107: real time 261.1739
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7990: real time 75.7907
--------------------------------------------
LOOP: cpu time 349.4250: real time 349.3788
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6620342E-02 (-0.3859546E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.64802571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65628853
PAW double counting = 136796.73598585 -68311.21018071
entropy T*S EENTRO = 0.01159769
eigenvalues EBANDS = -5826.09039192
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54442565 eV
energy without entropy = 82530.53282797 energy(sigma->0) = 82530.54055976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2497: real time 11.2487
TRIAL : cpu time 261.2241: real time 261.1838
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 69.3336: real time 69.3270
--------------------------------------------
LOOP: cpu time 342.9649: real time 342.9170
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9228667E-02 (-0.3874957E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.48867688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65302682
PAW double counting = 136796.68722086 -68311.16816454
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -5828.23050087
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55365432 eV
energy without entropy = 82530.54205592 energy(sigma->0) = 82530.54978819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2521: real time 11.2512
TRIAL : cpu time 261.2177: real time 261.1766
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0570: real time 76.0488
--------------------------------------------
LOOP: cpu time 349.6837: real time 349.6333
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6026557E-02 (-0.3862610E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085573 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.65322104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65724094
PAW double counting = 136796.76080421 -68311.23566287
entropy T*S EENTRO = 0.01159770
eigenvalues EBANDS = -5826.08228311
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.54762776 eV
energy without entropy = 82530.53603006 energy(sigma->0) = 82530.54376186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1535
CMBJ = 1.4439
SETDIJ: cpu time 11.2353: real time 11.2343
TRIAL : cpu time 261.1237: real time 261.0774
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3024: real time 75.2923
--------------------------------------------
LOOP: cpu time 348.8183: real time 348.7607
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9478818E-02 (-0.3878386E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.49461896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65399806
PAW double counting = 136796.71006137 -68311.19145084
entropy T*S EENTRO = 0.01159841
eigenvalues EBANDS = -5828.22163198
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55710658 eV
energy without entropy = 82530.54550818 energy(sigma->0) = 82530.55324045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2322: real time 11.2310
TRIAL : cpu time 261.0952: real time 261.0505
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 76.0883: real time 76.0793
--------------------------------------------
LOOP: cpu time 349.5734: real time 349.5183
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5837524E-02 (-0.3866011E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.65954528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65818860
PAW double counting = 136796.77699554 -68311.25234127
entropy T*S EENTRO = 0.01159771
eigenvalues EBANDS = -5826.07277816
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55126906 eV
energy without entropy = 82530.53967134 energy(sigma->0) = 82530.54740315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
POTLOK: cpu time 1.1530: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2507: real time 11.2495
TRIAL : cpu time 261.0744: real time 261.0286
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.9424: real time 75.9333
--------------------------------------------
LOOP: cpu time 349.4237: real time 349.3674
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9353670E-02 (-0.3881527E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086415 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.50096446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65508526
PAW double counting = 136796.72697311 -68311.20881054
entropy T*S EENTRO = 0.01159841
eigenvalues EBANDS = -5828.21240959
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56062273 eV
energy without entropy = 82530.54902432 energy(sigma->0) = 82530.55675659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2491: real time 11.2478
TRIAL : cpu time 261.3355: real time 261.2956
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2654: real time 75.2570
--------------------------------------------
LOOP: cpu time 349.0067: real time 348.9570
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5574795E-02 (-0.3869171E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6085191 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.66638897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65922880
PAW double counting = 136796.80584382 -68311.28164968
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -5826.06273567
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55504793 eV
energy without entropy = 82530.54345020 energy(sigma->0) = 82530.55118202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2471: real time 11.2458
TRIAL : cpu time 261.3848: real time 261.3402
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.4686: real time 75.4610
--------------------------------------------
LOOP: cpu time 349.2577: real time 349.2040
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9051571E-02 (-0.3884479E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6086176 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.50703671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65614079
PAW double counting = 136796.75485714 -68311.23724521
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -5828.20336547
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56409951 eV
energy without entropy = 82530.55250110 energy(sigma->0) = 82530.56023337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
POTLOK: cpu time 1.1532: real time 1.1531
CMBJ = 1.4439
SETDIJ: cpu time 11.2495: real time 11.2483
TRIAL : cpu time 261.2920: real time 261.2463
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.7050: real time 75.6986
--------------------------------------------
LOOP: cpu time 349.4029: real time 349.3495
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5814946E-02 (-0.3872384E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.67164845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66028669
PAW double counting = 136796.82070046 -68311.29721409
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -5826.05458967
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.55828456 eV
energy without entropy = 82530.54668683 energy(sigma->0) = 82530.55441865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1532
CMBJ = 1.4439
SETDIJ: cpu time 11.2508: real time 11.2498
TRIAL : cpu time 261.2852: real time 261.2444
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.6449: real time 75.6374
--------------------------------------------
LOOP: cpu time 349.3374: real time 349.2881
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9270334E-02 (-0.3887636E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.51242266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65729750
PAW double counting = 136796.77464060 -68311.25768612
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -5828.19502339
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56755489 eV
energy without entropy = 82530.55595649 energy(sigma->0) = 82530.56368876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
POTLOK: cpu time 1.1541: real time 1.1539
CMBJ = 1.4439
SETDIJ: cpu time 11.2497: real time 11.2487
TRIAL : cpu time 261.2954: real time 261.2523
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.6247: real time 75.6169
--------------------------------------------
LOOP: cpu time 349.3270: real time 349.2749
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6147649E-02 (-0.3874923E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.67677732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66131972
PAW double counting = 136796.85205984 -68311.32923201
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -5826.04671262
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56140724 eV
energy without entropy = 82530.54980951 energy(sigma->0) = 82530.55754133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2496: real time 11.2486
TRIAL : cpu time 261.3406: real time 261.2976
CORREC: cpu time 0.0030: real time 0.0029
CHARGE: cpu time 75.9741: real time 75.9663
--------------------------------------------
LOOP: cpu time 349.7226: real time 349.6706
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8863287E-02 (-0.3890351E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085679 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.51659585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65817811
PAW double counting = 136796.80497390 -68311.28872721
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -5828.18830738
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57027053 eV
energy without entropy = 82530.55867213 energy(sigma->0) = 82530.56640440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2526: real time 11.2516
TRIAL : cpu time 261.4586: real time 261.4173
CORREC: cpu time 0.0029: real time 0.0028
CHARGE: cpu time 75.9625: real time 75.9543
--------------------------------------------
LOOP: cpu time 349.8319: real time 349.7813
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5870297E-02 (-0.3878048E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6084461 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.68095360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66233637
PAW double counting = 136796.87045436 -68311.34836049
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -5826.03982603
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56440023 eV
energy without entropy = 82530.55280251 energy(sigma->0) = 82530.56053432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
POTLOK: cpu time 1.1554: real time 1.1552
CMBJ = 1.4439
SETDIJ: cpu time 11.2517: real time 11.2504
TRIAL : cpu time 261.2627: real time 261.2161
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9654: real time 75.9555
--------------------------------------------
LOOP: cpu time 349.6384: real time 349.5804
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8966365E-02 (-0.3893256E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085475 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.52117498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.65936391
PAW double counting = 136796.82366022 -68311.30807988
entropy T*S EENTRO = 0.01159839
eigenvalues EBANDS = -5828.18115162
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57336660 eV
energy without entropy = 82530.56176821 energy(sigma->0) = 82530.56950047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1523
CMBJ = 1.4439
SETDIJ: cpu time 11.2468: real time 11.2455
TRIAL : cpu time 261.1439: real time 261.0962
CORREC: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 75.3395: real time 75.3301
--------------------------------------------
LOOP: cpu time 348.8865: real time 348.8278
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5765151E-02 (-0.3880508E+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 = -27916.68633960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66346872
PAW double counting = 136796.90239609 -68311.38084116
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -5826.03183222
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.56760145 eV
energy without entropy = 82530.55600372 energy(sigma->0) = 82530.56373554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2518: real time 11.2505
TRIAL : cpu time 260.8885: real time 260.8436
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.1807: real time 75.1717
--------------------------------------------
LOOP: cpu time 348.4781: real time 348.4226
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8439075E-02 (-0.3895514E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085217 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.52541689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66034151
PAW double counting = 136796.85480918 -68311.33994174
entropy T*S EENTRO = 0.01159838
eigenvalues EBANDS = -5828.17450049
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57604052 eV
energy without entropy = 82530.56444214 energy(sigma->0) = 82530.57217439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2477: real time 11.2464
TRIAL : cpu time 261.4207: real time 261.3789
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2454: real time 75.2374
--------------------------------------------
LOOP: cpu time 349.0700: real time 349.0187
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5862703E-02 (-0.3883120E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083999 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.68998965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66449273
PAW double counting = 136796.91951960 -68311.39876893
entropy T*S EENTRO = 0.01159771
eigenvalues EBANDS = -5826.02582553
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57017782 eV
energy without entropy = 82530.55858011 energy(sigma->0) = 82530.56631192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2461: real time 11.2451
TRIAL : cpu time 261.3062: real time 261.2637
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.4034: real time 75.3959
--------------------------------------------
LOOP: cpu time 349.1131: real time 349.0619
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8853055E-02 (-0.3898294E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6085049 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.52988384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66161162
PAW double counting = 136796.86924780 -68311.35506993
entropy T*S EENTRO = 0.01159838
eigenvalues EBANDS = -5828.16762372
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57903087 eV
energy without entropy = 82530.56743249 energy(sigma->0) = 82530.57516475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2457: real time 11.2448
TRIAL : cpu time 261.2925: real time 261.2484
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9961: real time 75.9881
--------------------------------------------
LOOP: cpu time 349.6903: real time 349.6371
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5289776E-02 (-0.3885686E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.69602542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66583918
PAW double counting = 136796.94192987 -68311.42165289
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -5826.01709925
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57374110 eV
energy without entropy = 82530.56214338 energy(sigma->0) = 82530.56987519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2540: real time 11.2530
TRIAL : cpu time 261.3779: real time 261.3360
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9516: real time 75.9426
--------------------------------------------
LOOP: cpu time 349.7408: real time 349.6887
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8318795E-02 (-0.3900284E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084847 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.53468721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66268487
PAW double counting = 136796.89432642 -68311.38083716
entropy T*S EENTRO = 0.01159838
eigenvalues EBANDS = -5828.16017598
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58205989 eV
energy without entropy = 82530.57046151 energy(sigma->0) = 82530.57819377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
POTLOK: cpu time 1.1575: real time 1.1573
CMBJ = 1.4439
SETDIJ: cpu time 11.2777: real time 11.2765
TRIAL : cpu time 261.0872: real time 261.0416
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0680: real time 76.0591
--------------------------------------------
LOOP: cpu time 349.5935: real time 349.5376
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6143136E-02 (-0.3887480E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083600 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.69944909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66663185
PAW double counting = 136796.96141367 -68311.44177060
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -5826.01165869
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57591676 eV
energy without entropy = 82530.56431903 energy(sigma->0) = 82530.57205085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1528
CMBJ = 1.4439
SETDIJ: cpu time 11.2313: real time 11.2301
TRIAL : cpu time 261.3092: real time 261.2644
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2724: real time 75.2650
--------------------------------------------
LOOP: cpu time 348.9691: real time 348.9155
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8522127E-02 (-0.3902396E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.53824220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66361762
PAW double counting = 136796.91168877 -68311.39875294
entropy T*S EENTRO = 0.01159838
eigenvalues EBANDS = -5828.15462131
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58443888 eV
energy without entropy = 82530.57284050 energy(sigma->0) = 82530.58057276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2539: real time 11.2529
TRIAL : cpu time 261.3972: real time 261.3538
CORREC: cpu time 0.0030: real time 0.0029
CHARGE: cpu time 75.9199: real time 75.9122
--------------------------------------------
LOOP: cpu time 349.7280: real time 349.6757
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5770811E-02 (-0.3889245E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70383205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66759860
PAW double counting = 136796.98259547 -68311.46343139
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -5826.00501216
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57866807 eV
energy without entropy = 82530.56707034 energy(sigma->0) = 82530.57480216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2468: real time 11.2458
TRIAL : cpu time 261.3069: real time 261.2669
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2958: real time 75.2877
--------------------------------------------
LOOP: cpu time 349.0061: real time 348.9569
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7295883E-02 (-0.3903241E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084467 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54022592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66415732
PAW double counting = 136796.93260724 -68311.42044194
entropy T*S EENTRO = 0.01159838
eigenvalues EBANDS = -5828.15088172
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58596396 eV
energy without entropy = 82530.57436558 energy(sigma->0) = 82530.58209783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
POTLOK: cpu time 1.1553: real time 1.1551
CMBJ = 1.4439
SETDIJ: cpu time 11.2498: real time 11.2488
TRIAL : cpu time 261.2985: real time 261.2577
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.1222: real time 76.1143
--------------------------------------------
LOOP: cpu time 349.8289: real time 349.7790
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6571903E-02 (-0.3890261E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083155 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70430297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66797567
PAW double counting = 136797.00443795 -68311.48602593
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -5826.00344227
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.57939205 eV
energy without entropy = 82530.56779433 energy(sigma->0) = 82530.57552614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2534: real time 11.2524
TRIAL : cpu time 261.2433: real time 261.1998
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0581: real time 76.0504
--------------------------------------------
LOOP: cpu time 349.7115: real time 349.6591
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8057877E-02 (-0.3904640E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54141024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66479862
PAW double counting = 136796.95097764 -68311.43953535
entropy T*S EENTRO = 0.01159837
eigenvalues EBANDS = -5828.14812970
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58744993 eV
energy without entropy = 82530.57585155 energy(sigma->0) = 82530.58358380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2506: real time 11.2496
TRIAL : cpu time 261.3906: real time 261.3479
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.7746: real time 75.7646
--------------------------------------------
LOOP: cpu time 349.5727: real time 349.5188
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6067029E-02 (-0.3891356E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6083011 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70737189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66893245
PAW double counting = 136797.02311207 -68311.50511078
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -5825.99892856
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58138290 eV
energy without entropy = 82530.56978518 energy(sigma->0) = 82530.57751699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1535
CMBJ = 1.4439
SETDIJ: cpu time 11.2524: real time 11.2511
TRIAL : cpu time 261.4877: real time 261.4445
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3137: real time 75.3063
--------------------------------------------
LOOP: cpu time 349.2107: real time 349.1586
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7438316E-02 (-0.3905429E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084151 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54315174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66531653
PAW double counting = 136796.96520829 -68311.45441862
entropy T*S EENTRO = 0.01159837
eigenvalues EBANDS = -5828.14488220
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58882122 eV
energy without entropy = 82530.57722285 energy(sigma->0) = 82530.58495509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1539
CMBJ = 1.4439
SETDIJ: cpu time 11.2291: real time 11.2278
TRIAL : cpu time 260.9839: real time 260.9410
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0623: real time 76.0522
--------------------------------------------
LOOP: cpu time 349.4327: real time 349.3782
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7204651E-02 (-0.3891625E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70696255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66909553
PAW double counting = 136797.03602165 -68311.51879738
entropy T*S EENTRO = 0.01159770
eigenvalues EBANDS = -5825.99849028
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58161657 eV
energy without entropy = 82530.57001887 energy(sigma->0) = 82530.57775067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
POTLOK: cpu time 1.1532: real time 1.1530
CMBJ = 1.4439
SETDIJ: cpu time 11.2514: real time 11.2502
TRIAL : cpu time 261.4980: real time 261.4583
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2202: real time 75.2125
--------------------------------------------
LOOP: cpu time 349.1259: real time 349.0770
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7566592E-02 (-0.3906087E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6084027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54271536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66571105
PAW double counting = 136796.97750827 -68311.46743608
entropy T*S EENTRO = 0.01159837
eigenvalues EBANDS = -5828.14463364
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58918316 eV
energy without entropy = 82530.57758479 energy(sigma->0) = 82530.58531703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2470: real time 11.2460
TRIAL : cpu time 261.1531: real time 261.1094
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2824: real time 75.2745
--------------------------------------------
LOOP: cpu time 348.8386: real time 348.7859
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6239866E-02 (-0.3892687E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082691 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70828585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66977449
PAW double counting = 136797.04766844 -68311.53100359
entropy T*S EENTRO = 0.01159768
eigenvalues EBANDS = -5825.99595979
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58294329 eV
energy without entropy = 82530.57134561 energy(sigma->0) = 82530.57907740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
POTLOK: cpu time 1.1563: real time 1.1562
CMBJ = 1.4439
SETDIJ: cpu time 11.2499: real time 11.2489
TRIAL : cpu time 261.5248: real time 261.4842
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 76.0127: real time 76.0049
--------------------------------------------
LOOP: cpu time 349.9470: real time 349.8975
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7439193E-02 (-0.3906660E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083887 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54382114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66624831
PAW double counting = 136796.98937058 -68311.47994721
entropy T*S EENTRO = 0.01159836
eigenvalues EBANDS = -5828.14221696
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59038248 eV
energy without entropy = 82530.57878413 energy(sigma->0) = 82530.58651637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2551: real time 11.2542
TRIAL : cpu time 260.7285: real time 260.6818
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0636: real time 76.0543
--------------------------------------------
LOOP: cpu time 349.2055: real time 349.1484
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7136847E-02 (-0.3892956E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082560 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70820849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67010465
PAW double counting = 136797.06008624 -68311.54406595
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5825.99542040
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58324564 eV
energy without entropy = 82530.57164798 energy(sigma->0) = 82530.57937975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 201) ---------------------------------------
POTLOK: cpu time 1.1503: real time 1.1501
CMBJ = 1.4439
SETDIJ: cpu time 11.1311: real time 11.1299
TRIAL : cpu time 260.9894: real time 260.9411
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2764: real time 75.2690
--------------------------------------------
LOOP: cpu time 348.5504: real time 348.4933
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7872188E-02 (-0.3907467E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54424889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66670687
PAW double counting = 136796.99929410 -68311.49046054
entropy T*S EENTRO = 0.01159836
eigenvalues EBANDS = -5828.14092260
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59111783 eV
energy without entropy = 82530.57951947 energy(sigma->0) = 82530.58725171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 202) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1542
CMBJ = 1.4439
SETDIJ: cpu time 11.2282: real time 11.2270
TRIAL : cpu time 261.0904: real time 261.0460
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3841: real time 75.3750
--------------------------------------------
LOOP: cpu time 348.8602: real time 348.8054
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6528939E-02 (-0.3893559E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082460 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70989721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67075713
PAW double counting = 136797.07190243 -68311.55638968
entropy T*S EENTRO = 0.01159765
eigenvalues EBANDS = -5825.99253339
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58458889 eV
energy without entropy = 82530.57299124 energy(sigma->0) = 82530.58072300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 203) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2526: real time 11.2514
TRIAL : cpu time 261.3666: real time 261.3248
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.2330: real time 75.2255
--------------------------------------------
LOOP: cpu time 349.0095: real time 348.9587
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7349284E-02 (-0.3907885E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083658 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54516740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66718670
PAW double counting = 136797.01369131 -68311.50544820
entropy T*S EENTRO = 0.01159835
eigenvalues EBANDS = -5828.13907311
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59193817 eV
energy without entropy = 82530.58033982 energy(sigma->0) = 82530.58807206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 204) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2472: real time 11.2459
TRIAL : cpu time 261.2348: real time 261.1906
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9930: real time 75.9834
--------------------------------------------
LOOP: cpu time 349.6328: real time 349.5775
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6864006E-02 (-0.3894117E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.70994016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67104897
PAW double counting = 136797.08256811 -68311.56775058
entropy T*S EENTRO = 0.01159763
eigenvalues EBANDS = -5825.99160176
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58507417 eV
energy without entropy = 82530.57347654 energy(sigma->0) = 82530.58120829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 205) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1535
CMBJ = 1.4439
SETDIJ: cpu time 11.2383: real time 11.2370
TRIAL : cpu time 261.3829: real time 261.3456
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.4954: real time 75.4875
--------------------------------------------
LOOP: cpu time 349.2734: real time 349.2268
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7609107E-02 (-0.3908360E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083620 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54575528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66771103
PAW double counting = 136797.02219026 -68311.51452725
entropy T*S EENTRO = 0.01159834
eigenvalues EBANDS = -5828.13768435
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59268327 eV
energy without entropy = 82530.58108493 energy(sigma->0) = 82530.58881716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 206) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1546
CMBJ = 1.4439
SETDIJ: cpu time 11.2474: real time 11.2464
TRIAL : cpu time 261.2357: real time 261.1947
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.7060: real time 75.6989
--------------------------------------------
LOOP: cpu time 349.3467: real time 349.2975
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6195255E-02 (-0.3895025E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082266 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.71192687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67176359
PAW double counting = 136797.08724407 -68311.57283394
entropy T*S EENTRO = 0.01159762
eigenvalues EBANDS = -5825.98850840
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58648802 eV
energy without entropy = 82530.57489040 energy(sigma->0) = 82530.58262214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 207) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2353: real time 11.2343
TRIAL : cpu time 261.3682: real time 261.3262
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2523: real time 75.2445
--------------------------------------------
LOOP: cpu time 349.0125: real time 348.9615
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7637397E-02 (-0.3909118E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54777078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66824271
PAW double counting = 136797.02834123 -68311.52113455
entropy T*S EENTRO = 0.01159833
eigenvalues EBANDS = -5828.13430204
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59412541 eV
energy without entropy = 82530.58252708 energy(sigma->0) = 82530.59025930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 208) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1542
CMBJ = 1.4439
SETDIJ: cpu time 11.2338: real time 11.2328
TRIAL : cpu time 261.3062: real time 261.2629
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3729: real time 75.3655
--------------------------------------------
LOOP: cpu time 349.0703: real time 349.0185
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7504940E-02 (-0.3895074E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082144 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.71173587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67200222
PAW double counting = 136797.10476493 -68311.59107699
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -5825.98808338
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58662047 eV
energy without entropy = 82530.57502287 energy(sigma->0) = 82530.58275461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 209) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1532
CMBJ = 1.4439
SETDIJ: cpu time 11.2486: real time 11.2476
TRIAL : cpu time 261.3975: real time 261.3529
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.4284: real time 75.4196
--------------------------------------------
LOOP: cpu time 349.2310: real time 349.1764
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7981953E-02 (-0.3909742E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.54787001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66871403
PAW double counting = 136797.04616131 -68311.53958216
entropy T*S EENTRO = 0.01159834
eigenvalues EBANDS = -5828.13356957
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59460243 eV
energy without entropy = 82530.58300409 energy(sigma->0) = 82530.59073632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 210) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2553: real time 11.2542
TRIAL : cpu time 261.1433: real time 261.0971
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 76.0295: real time 76.0222
--------------------------------------------
LOOP: cpu time 349.5839: real time 349.5292
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6140634E-02 (-0.3896270E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.71426918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67281316
PAW double counting = 136797.10689328 -68311.59357005
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -5825.98415500
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58846179 eV
energy without entropy = 82530.57686419 energy(sigma->0) = 82530.58459593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 211) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2532: real time 11.2522
TRIAL : cpu time 261.1630: real time 261.1240
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2893: real time 75.2820
--------------------------------------------
LOOP: cpu time 348.8632: real time 348.8158
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7880514E-02 (-0.3910835E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083326 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55062388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66937006
PAW double counting = 136797.04579477 -68311.53955991
entropy T*S EENTRO = 0.01159833
eigenvalues EBANDS = -5828.12938757
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59634231 eV
energy without entropy = 82530.58474398 energy(sigma->0) = 82530.59247620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 212) ---------------------------------------
POTLOK: cpu time 1.1541: real time 1.1540
CMBJ = 1.4439
SETDIJ: cpu time 11.2499: real time 11.2490
TRIAL : cpu time 261.2501: real time 261.2132
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.2188: real time 75.2123
--------------------------------------------
LOOP: cpu time 348.8760: real time 348.8314
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6780028E-02 (-0.3896908E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6082033 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.71590177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67329372
PAW double counting = 136797.11532686 -68311.60256449
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -5825.98134160
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.58956228 eV
energy without entropy = 82530.57796469 energy(sigma->0) = 82530.58569642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 213) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1545
CMBJ = 1.4439
SETDIJ: cpu time 11.2486: real time 11.2476
TRIAL : cpu time 261.2535: real time 261.2153
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9113: real time 75.9035
--------------------------------------------
LOOP: cpu time 349.5713: real time 349.5240
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7905474E-02 (-0.3911597E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55222594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.66997823
PAW double counting = 136797.06037486 -68311.55465120
entropy T*S EENTRO = 0.01159832
eigenvalues EBANDS = -5828.12675702
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59746775 eV
energy without entropy = 82530.58586943 energy(sigma->0) = 82530.59360165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 214) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1523
CMBJ = 1.4439
SETDIJ: cpu time 11.2500: real time 11.2490
TRIAL : cpu time 261.0952: real time 261.0498
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9099: real time 75.9003
--------------------------------------------
LOOP: cpu time 349.4108: real time 349.3546
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5857810E-02 (-0.3898112E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081985 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.71909675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67404132
PAW double counting = 136797.12084057 -68311.60838309
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -5825.97654167
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59160994 eV
energy without entropy = 82530.58001235 energy(sigma->0) = 82530.58774408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 215) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1532
CMBJ = 1.4439
SETDIJ: cpu time 11.2527: real time 11.2515
TRIAL : cpu time 261.1876: real time 261.1455
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2604: real time 75.2532
--------------------------------------------
LOOP: cpu time 348.8573: real time 348.8065
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7341366E-02 (-0.3912472E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083213 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55451999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67046018
PAW double counting = 136797.06371017 -68311.55838004
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.12306783
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59895131 eV
energy without entropy = 82530.58735299 energy(sigma->0) = 82530.59508520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 216) ---------------------------------------
POTLOK: cpu time 1.1548: real time 1.1547
CMBJ = 1.4439
SETDIJ: cpu time 11.2360: real time 11.2349
TRIAL : cpu time 261.2383: real time 261.1953
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 66.9834: real time 66.9781
--------------------------------------------
LOOP: cpu time 340.6157: real time 340.5661
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6417137E-02 (-0.3898965E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081832 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72031472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67442215
PAW double counting = 136797.12659742 -68311.61462753
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -5825.97429271
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59253417 eV
energy without entropy = 82530.58093659 energy(sigma->0) = 82530.58866831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 217) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2555: real time 11.2545
TRIAL : cpu time 261.1803: real time 261.1367
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3554: real time 75.3478
--------------------------------------------
LOOP: cpu time 348.9484: real time 348.8962
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7151666E-02 (-0.3912939E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083087 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55493961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67088763
PAW double counting = 136797.07418925 -68311.56950011
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.12170012
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59968584 eV
energy without entropy = 82530.58808753 energy(sigma->0) = 82530.59581973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 218) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1523
CMBJ = 1.4439
SETDIJ: cpu time 11.2575: real time 11.2565
TRIAL : cpu time 261.4338: real time 261.3937
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2810: real time 75.2714
--------------------------------------------
LOOP: cpu time 349.1280: real time 349.0772
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6726814E-02 (-0.3899208E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081761 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72043844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67484688
PAW double counting = 136797.13846184 -68311.62710635
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -5825.97355444
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59295902 eV
energy without entropy = 82530.58136146 energy(sigma->0) = 82530.58909317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 219) ---------------------------------------
POTLOK: cpu time 1.1555: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.2516: real time 11.2504
TRIAL : cpu time 261.1698: real time 261.1279
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.5596: real time 75.5502
--------------------------------------------
LOOP: cpu time 349.1394: real time 349.0868
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7848974E-02 (-0.3914032E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6083019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55613490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67143456
PAW double counting = 136797.08268873 -68311.57842936
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.11949984
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60080800 eV
energy without entropy = 82530.58920969 energy(sigma->0) = 82530.59694189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 220) ---------------------------------------
POTLOK: cpu time 1.1527: real time 1.1525
CMBJ = 1.4439
SETDIJ: cpu time 11.2481: real time 11.2469
TRIAL : cpu time 261.3705: real time 261.3262
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.7932: real time 75.7840
--------------------------------------------
LOOP: cpu time 349.5676: real time 349.5128
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6169304E-02 (-0.3900553E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72268631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67549213
PAW double counting = 136797.14168512 -68311.63067433
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -5825.96992746
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59463869 eV
energy without entropy = 82530.58304113 energy(sigma->0) = 82530.59077284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 221) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2579: real time 11.2566
TRIAL : cpu time 261.3223: real time 261.2795
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2688: real time 75.2599
--------------------------------------------
LOOP: cpu time 349.0067: real time 348.9535
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7548493E-02 (-0.3914838E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55825914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67207583
PAW double counting = 136797.08591787 -68311.58203257
entropy T*S EENTRO = 0.01159831
eigenvalues EBANDS = -5828.11626360
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60218719 eV
energy without entropy = 82530.59058888 energy(sigma->0) = 82530.59832108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 222) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1543
CMBJ = 1.4439
SETDIJ: cpu time 11.2296: real time 11.2283
TRIAL : cpu time 261.1563: real time 261.1133
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.1542: real time 75.1473
--------------------------------------------
LOOP: cpu time 348.6976: real time 348.6463
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6529099E-02 (-0.3901044E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081602 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72427847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67590871
PAW double counting = 136797.14606217 -68311.63544743
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -5825.96733644
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59565809 eV
energy without entropy = 82530.58406053 energy(sigma->0) = 82530.59179224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 223) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2512: real time 11.2503
TRIAL : cpu time 261.4065: real time 261.3655
CORREC: cpu time 0.0029: real time 0.0028
CHARGE: cpu time 75.8942: real time 75.8863
--------------------------------------------
LOOP: cpu time 349.7093: real time 349.6593
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7276846E-02 (-0.3915618E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55890761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67229215
PAW double counting = 136797.09245375 -68311.58900512
entropy T*S EENTRO = 0.01159830
eigenvalues EBANDS = -5828.11464702
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60293493 eV
energy without entropy = 82530.59133663 energy(sigma->0) = 82530.59906883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 224) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2539: real time 11.2530
TRIAL : cpu time 261.4715: real time 261.4275
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.4054: real time 75.3978
--------------------------------------------
LOOP: cpu time 349.2871: real time 349.2344
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6395919E-02 (-0.3902069E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081475 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72487467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67628775
PAW double counting = 136797.15308706 -68311.64294252
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -5825.96576814
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59653901 eV
energy without entropy = 82530.58494147 energy(sigma->0) = 82530.59267317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 225) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2526: real time 11.2516
TRIAL : cpu time 261.2426: real time 261.2015
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2938: real time 75.2862
--------------------------------------------
LOOP: cpu time 348.9457: real time 348.8959
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7355554E-02 (-0.3916352E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082715 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55965920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67282606
PAW double counting = 136797.09610129 -68311.59321316
entropy T*S EENTRO = 0.01159830
eigenvalues EBANDS = -5828.11290919
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60389457 eV
energy without entropy = 82530.59229626 energy(sigma->0) = 82530.60002847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 226) ---------------------------------------
POTLOK: cpu time 1.1555: real time 1.1553
CMBJ = 1.4439
SETDIJ: cpu time 11.2535: real time 11.2525
TRIAL : cpu time 261.2880: real time 261.2432
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3973: real time 75.3874
--------------------------------------------
LOOP: cpu time 349.0974: real time 349.0416
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6737560E-02 (-0.3902260E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081317 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72530337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67670527
PAW double counting = 136797.16256125 -68311.65301335
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -5825.96454233
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59715701 eV
energy without entropy = 82530.58555947 energy(sigma->0) = 82530.59329116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 227) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2490: real time 11.2477
TRIAL : cpu time 261.4517: real time 261.4075
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9808: real time 75.9735
--------------------------------------------
LOOP: cpu time 349.8381: real time 349.7851
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6758302E-02 (-0.3916482E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55853646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67298014
PAW double counting = 136797.10849138 -68311.60634701
entropy T*S EENTRO = 0.01159830
eigenvalues EBANDS = -5828.11342151
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60391531 eV
energy without entropy = 82530.59231701 energy(sigma->0) = 82530.60004921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 228) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2529: real time 11.2519
TRIAL : cpu time 261.3593: real time 261.3122
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.2599: real time 75.2508
--------------------------------------------
LOOP: cpu time 349.0280: real time 348.9707
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6738324E-02 (-0.3902746E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72405596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67705689
PAW double counting = 136797.17935671 -68311.67053291
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -5825.96539727
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59717698 eV
energy without entropy = 82530.58557946 energy(sigma->0) = 82530.59331114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 229) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2506: real time 11.2494
TRIAL : cpu time 261.1303: real time 261.0880
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9221: real time 75.9152
--------------------------------------------
LOOP: cpu time 349.4598: real time 349.4091
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7217633E-02 (-0.3916756E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55837281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67363393
PAW double counting = 136797.12237942 -68311.62090992
entropy T*S EENTRO = 0.01159830
eigenvalues EBANDS = -5828.11308476
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60439462 eV
energy without entropy = 82530.59279632 energy(sigma->0) = 82530.60052852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 230) ---------------------------------------
POTLOK: cpu time 1.1525: real time 1.1524
CMBJ = 1.4439
SETDIJ: cpu time 11.2513: real time 11.2504
TRIAL : cpu time 261.2020: real time 261.1609
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8938: real time 75.8877
--------------------------------------------
LOOP: cpu time 349.5028: real time 349.4543
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6839148E-02 (-0.3902756E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6081074 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72412206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67750617
PAW double counting = 136797.19102326 -68311.68276839
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -5825.96483305
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59755547 eV
energy without entropy = 82530.58595794 energy(sigma->0) = 82530.59368963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 231) ---------------------------------------
POTLOK: cpu time 1.1561: real time 1.1559
CMBJ = 1.4439
SETDIJ: cpu time 11.2537: real time 11.2527
TRIAL : cpu time 260.7860: real time 260.7481
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2480: real time 75.2408
--------------------------------------------
LOOP: cpu time 348.4469: real time 348.4007
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7229819E-02 (-0.3916877E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082286 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55826363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67405045
PAW double counting = 136797.13171654 -68311.63079982
entropy T*S EENTRO = 0.01159830
eigenvalues EBANDS = -5828.11266702
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60478529 eV
energy without entropy = 82530.59318699 energy(sigma->0) = 82530.60091919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 232) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2531: real time 11.2521
TRIAL : cpu time 261.1917: real time 261.1507
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0764: real time 76.0685
--------------------------------------------
LOOP: cpu time 349.6794: real time 349.6293
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7328399E-02 (-0.3902723E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080929 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72289232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67782867
PAW double counting = 136797.20190161 -68311.69438045
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5825.96575015
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59745689 eV
energy without entropy = 82530.58585937 energy(sigma->0) = 82530.59359105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 233) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2530: real time 11.2520
TRIAL : cpu time 261.2457: real time 261.2031
CORREC: cpu time 0.0029: real time 0.0028
CHARGE: cpu time 67.0153: real time 67.0096
--------------------------------------------
LOOP: cpu time 340.6711: real time 340.6217
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7353762E-02 (-0.3917039E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55748395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67454713
PAW double counting = 136797.14177472 -68311.64153951
entropy T*S EENTRO = 0.01159830
eigenvalues EBANDS = -5828.11323649
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60481065 eV
energy without entropy = 82530.59321235 energy(sigma->0) = 82530.60094455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 234) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2357: real time 11.2346
TRIAL : cpu time 261.4906: real time 261.4480
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8047: real time 75.7962
--------------------------------------------
LOOP: cpu time 349.6875: real time 349.6353
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6492408E-02 (-0.3902838E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72389717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67851401
PAW double counting = 136797.20759091 -68311.70049602
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5825.96414301
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59831824 eV
energy without entropy = 82530.58672072 energy(sigma->0) = 82530.59445240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 235) ---------------------------------------
POTLOK: cpu time 1.1556: real time 1.1554
CMBJ = 1.4439
SETDIJ: cpu time 11.2342: real time 11.2332
TRIAL : cpu time 261.1362: real time 261.0884
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 70.6633: real time 70.6547
--------------------------------------------
LOOP: cpu time 344.1924: real time 344.1349
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6822081E-02 (-0.3916815E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082122 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55768690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67496388
PAW double counting = 136797.14592369 -68311.64619685
entropy T*S EENTRO = 0.01159829
eigenvalues EBANDS = -5828.11261225
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60514032 eV
energy without entropy = 82530.59354203 energy(sigma->0) = 82530.60127423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 236) ---------------------------------------
POTLOK: cpu time 1.1534: real time 1.1532
CMBJ = 1.4439
SETDIJ: cpu time 11.2512: real time 11.2499
TRIAL : cpu time 261.3544: real time 261.3064
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 68.4146: real time 68.4104
--------------------------------------------
LOOP: cpu time 342.1766: real time 342.1229
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6812210E-02 (-0.3903100E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72330519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67885103
PAW double counting = 136797.21472462 -68311.70816469
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5825.96452718
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59832811 eV
energy without entropy = 82530.58673060 energy(sigma->0) = 82530.59446228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 237) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2652: real time 11.2642
TRIAL : cpu time 261.3965: real time 261.3519
CORREC: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 75.3866: real time 75.3789
--------------------------------------------
LOOP: cpu time 349.2059: real time 349.1525
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7085926E-02 (-0.3916977E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082070 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55715431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67543868
PAW double counting = 136797.15307931 -68311.65399489
entropy T*S EENTRO = 0.01159829
eigenvalues EBANDS = -5828.11270350
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60541404 eV
energy without entropy = 82530.59381575 energy(sigma->0) = 82530.60154794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 238) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1531
CMBJ = 1.4439
SETDIJ: cpu time 11.2382: real time 11.2373
TRIAL : cpu time 261.3149: real time 261.2720
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.2459: real time 75.2385
--------------------------------------------
LOOP: cpu time 348.9554: real time 348.9038
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6649626E-02 (-0.3902855E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080710 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72368186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67947556
PAW double counting = 136797.21802366 -68311.71192938
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5825.96387309
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59876441 eV
energy without entropy = 82530.58716691 energy(sigma->0) = 82530.59489858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 239) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1546
CMBJ = 1.4439
SETDIJ: cpu time 11.2538: real time 11.2528
TRIAL : cpu time 261.5442: real time 261.5030
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 76.0690: real time 76.0602
--------------------------------------------
LOOP: cpu time 350.0248: real time 349.9736
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7287402E-02 (-0.3917250E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082025 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55795953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67591388
PAW double counting = 136797.15456114 -68311.65585598
entropy T*S EENTRO = 0.01159829
eigenvalues EBANDS = -5828.11135643
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60605182 eV
energy without entropy = 82530.59445353 energy(sigma->0) = 82530.60218572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 240) ---------------------------------------
POTLOK: cpu time 1.1526: real time 1.1524
CMBJ = 1.4439
SETDIJ: cpu time 11.2534: real time 11.2524
TRIAL : cpu time 261.3531: real time 261.3085
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8436: real time 75.8341
--------------------------------------------
LOOP: cpu time 349.6058: real time 349.5505
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6262588E-02 (-0.3903513E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080622 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72509192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68004876
PAW double counting = 136797.22172688 -68311.71593518
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5825.96170883
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.59978923 eV
energy without entropy = 82530.58819172 energy(sigma->0) = 82530.59592339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 241) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2567: real time 11.2555
TRIAL : cpu time 261.3483: real time 261.3037
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9688: real time 75.9599
--------------------------------------------
LOOP: cpu time 349.7315: real time 349.6765
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6788982E-02 (-0.3917183E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082011 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55863122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67639957
PAW double counting = 136797.16066486 -68311.66245356
entropy T*S EENTRO = 0.01159829
eigenvalues EBANDS = -5828.11015018
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60657821 eV
energy without entropy = 82530.59497992 energy(sigma->0) = 82530.60271211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 242) ---------------------------------------
POTLOK: cpu time 1.1567: real time 1.1565
CMBJ = 1.4439
SETDIJ: cpu time 11.2582: real time 11.2573
TRIAL : cpu time 261.2707: real time 261.2333
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8790: real time 75.8718
--------------------------------------------
LOOP: cpu time 349.5676: real time 349.5219
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6213488E-02 (-0.3903311E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72619468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68052773
PAW double counting = 136797.22696079 -68311.72150707
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -5825.96017157
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60036472 eV
energy without entropy = 82530.58876722 energy(sigma->0) = 82530.59649889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 243) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2599: real time 11.2590
TRIAL : cpu time 261.2411: real time 261.1944
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.1247: real time 75.1187
--------------------------------------------
LOOP: cpu time 348.7836: real time 348.7297
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6953254E-02 (-0.3917513E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081967 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.55973014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67674732
PAW double counting = 136797.16428198 -68311.66641541
entropy T*S EENTRO = 0.01159828
eigenvalues EBANDS = -5828.10831451
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60731798 eV
energy without entropy = 82530.59571969 energy(sigma->0) = 82530.60345188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 244) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2532: real time 11.2520
TRIAL : cpu time 261.1395: real time 261.0983
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 68.2963: real time 68.2890
--------------------------------------------
LOOP: cpu time 341.8456: real time 341.7958
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6007094E-02 (-0.3903985E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080544 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72759361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68102727
PAW double counting = 136797.23378334 -68311.72860952
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -5825.95804611
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60131088 eV
energy without entropy = 82530.58971338 energy(sigma->0) = 82530.59744505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 245) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2528: real time 11.2516
TRIAL : cpu time 261.3601: real time 261.3162
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 67.4696: real time 67.4639
--------------------------------------------
LOOP: cpu time 341.2388: real time 341.1878
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6817028E-02 (-0.3917696E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56099080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67728677
PAW double counting = 136797.17087932 -68311.67340628
entropy T*S EENTRO = 0.01159828
eigenvalues EBANDS = -5828.10638983
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60812791 eV
energy without entropy = 82530.59652963 energy(sigma->0) = 82530.60426182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 246) ---------------------------------------
POTLOK: cpu time 1.1533: real time 1.1532
CMBJ = 1.4439
SETDIJ: cpu time 11.2543: real time 11.2533
TRIAL : cpu time 261.3431: real time 261.2999
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.2528: real time 75.2440
--------------------------------------------
LOOP: cpu time 349.0068: real time 348.9536
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5848383E-02 (-0.3903906E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080572 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72946209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68156651
PAW double counting = 136797.23967945 -68311.73473630
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5825.95551755
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60227953 eV
energy without entropy = 82530.59068201 energy(sigma->0) = 82530.59841369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 247) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2497: real time 11.2485
TRIAL : cpu time 261.1777: real time 261.1324
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 66.9060: real time 66.8997
--------------------------------------------
LOOP: cpu time 340.4908: real time 340.4378
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6931286E-02 (-0.3917994E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56306947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67777440
PAW double counting = 136797.17455944 -68311.67725761
entropy T*S EENTRO = 0.01159828
eigenvalues EBANDS = -5828.10354470
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60921081 eV
energy without entropy = 82530.59761253 energy(sigma->0) = 82530.60534472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 248) ---------------------------------------
POTLOK: cpu time 1.1529: real time 1.1527
CMBJ = 1.4439
SETDIJ: cpu time 11.2534: real time 11.2521
TRIAL : cpu time 261.1575: real time 261.1140
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7953: real time 75.7864
--------------------------------------------
LOOP: cpu time 349.3622: real time 349.3083
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6101037E-02 (-0.3904428E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080494 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73082294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68199742
PAW double counting = 136797.24626944 -68311.74161356
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5825.95347009
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60310978 eV
energy without entropy = 82530.59151226 energy(sigma->0) = 82530.59924394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 249) ---------------------------------------
POTLOK: cpu time 1.1530: real time 1.1528
CMBJ = 1.4439
SETDIJ: cpu time 11.2554: real time 11.2542
TRIAL : cpu time 261.2043: real time 261.1588
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9707: real time 75.9611
--------------------------------------------
LOOP: cpu time 349.5865: real time 349.5300
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6579761E-02 (-0.3918023E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081903 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56379808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67812722
PAW double counting = 136797.18480430 -68311.68784497
entropy T*S EENTRO = 0.01159827
eigenvalues EBANDS = -5828.10234768
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60968954 eV
energy without entropy = 82530.59809126 energy(sigma->0) = 82530.60582344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 250) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2580: real time 11.2568
TRIAL : cpu time 261.2058: real time 261.1623
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.3895: real time 75.3802
--------------------------------------------
LOOP: cpu time 349.0107: real time 348.9565
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6380329E-02 (-0.3903841E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080455 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73125049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68226132
PAW double counting = 136797.25737050 -68311.75294008
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5825.95288155
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60330921 eV
energy without entropy = 82530.59171169 energy(sigma->0) = 82530.59944337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 251) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2445: real time 11.2433
TRIAL : cpu time 261.1849: real time 261.1380
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3289: real time 75.3209
--------------------------------------------
LOOP: cpu time 348.9157: real time 348.8594
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5946628E-02 (-0.3917579E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081797 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56277340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67808051
PAW double counting = 136797.19684259 -68311.70024538
entropy T*S EENTRO = 0.01159827
eigenvalues EBANDS = -5828.10339725
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60925584 eV
energy without entropy = 82530.59765757 energy(sigma->0) = 82530.60538975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 252) ---------------------------------------
POTLOK: cpu time 1.1552: real time 1.1551
CMBJ = 1.4439
SETDIJ: cpu time 11.2398: real time 11.2389
TRIAL : cpu time 261.5227: real time 261.4839
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3266: real time 75.3175
--------------------------------------------
LOOP: cpu time 349.2475: real time 349.1985
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6316262E-02 (-0.3904042E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72963129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68235165
PAW double counting = 136797.26687099 -68311.76285924
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5825.95454203
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60293957 eV
energy without entropy = 82530.59134206 energy(sigma->0) = 82530.59907374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 253) ---------------------------------------
POTLOK: cpu time 1.1536: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2383: real time 11.2371
TRIAL : cpu time 261.1993: real time 261.1570
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9878: real time 75.9807
--------------------------------------------
LOOP: cpu time 349.5821: real time 349.5312
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6247435E-02 (-0.3917454E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56178151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67843818
PAW double counting = 136797.20089379 -68311.70470936
entropy T*S EENTRO = 0.01159827
eigenvalues EBANDS = -5828.10440284
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60918701 eV
energy without entropy = 82530.59758874 energy(sigma->0) = 82530.60532092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 254) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2541: real time 11.2529
TRIAL : cpu time 261.0920: real time 261.0477
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2932: real time 75.2845
--------------------------------------------
LOOP: cpu time 348.7975: real time 348.7431
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6261821E-02 (-0.3903397E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72916979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68261841
PAW double counting = 136797.27185933 -68311.76819208
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5825.95494018
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60292519 eV
energy without entropy = 82530.59132768 energy(sigma->0) = 82530.59905935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 255) ---------------------------------------
POTLOK: cpu time 1.1537: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2540: real time 11.2528
TRIAL : cpu time 261.3494: real time 261.3061
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.3709: real time 75.3626
--------------------------------------------
LOOP: cpu time 349.1313: real time 349.0783
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6200009E-02 (-0.3917003E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081714 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56140938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67862584
PAW double counting = 136797.20338609 -68311.70749246
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -5828.10473363
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60912520 eV
energy without entropy = 82530.59752693 energy(sigma->0) = 82530.60525911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 256) ---------------------------------------
POTLOK: cpu time 1.1523: real time 1.1522
CMBJ = 1.4439
SETDIJ: cpu time 11.2523: real time 11.2512
TRIAL : cpu time 261.2004: real time 261.1583
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 75.8955: real time 75.8883
--------------------------------------------
LOOP: cpu time 349.5034: real time 349.4530
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6305987E-02 (-0.3903455E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72860764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68283948
PAW double counting = 136797.27509204 -68311.77175392
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5825.95550024
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60281921 eV
energy without entropy = 82530.59122172 energy(sigma->0) = 82530.59895338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 257) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2517: real time 11.2507
TRIAL : cpu time 261.6899: real time 261.6482
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 70.7316: real time 70.7235
--------------------------------------------
LOOP: cpu time 344.8304: real time 344.7795
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6669520E-02 (-0.3916950E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081762 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56186411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67910430
PAW double counting = 136797.20484494 -68311.70919883
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -5828.10414630
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60948873 eV
energy without entropy = 82530.59789047 energy(sigma->0) = 82530.60562264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 258) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2445: real time 11.2433
TRIAL : cpu time 261.4105: real time 261.3633
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3865: real time 75.3785
--------------------------------------------
LOOP: cpu time 349.1989: real time 349.1422
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6054187E-02 (-0.3903119E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080361 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72987121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68319853
PAW double counting = 136797.27899275 -68311.77572446
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5825.95391056
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60343454 eV
energy without entropy = 82530.59183706 energy(sigma->0) = 82530.59956871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 259) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1545
CMBJ = 1.4439
SETDIJ: cpu time 11.2368: real time 11.2356
TRIAL : cpu time 261.4446: real time 261.4018
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8370: real time 75.8287
--------------------------------------------
LOOP: cpu time 349.6762: real time 349.6237
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6735160E-02 (-0.3916825E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56342042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67936385
PAW double counting = 136797.21162990 -68311.71593820
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -5828.10221412
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61016970 eV
energy without entropy = 82530.59857144 energy(sigma->0) = 82530.60630362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 260) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2577: real time 11.2565
TRIAL : cpu time 261.1365: real time 261.0924
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3905: real time 75.3825
--------------------------------------------
LOOP: cpu time 348.9428: real time 348.8894
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6688377E-02 (-0.3903121E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.72978837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68317188
PAW double counting = 136797.28668865 -68311.78365741
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5825.95368292
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60348133 eV
energy without entropy = 82530.59188385 energy(sigma->0) = 82530.59961550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 261) ---------------------------------------
POTLOK: cpu time 1.1521: real time 1.1520
CMBJ = 1.4439
SETDIJ: cpu time 11.2547: real time 11.2537
TRIAL : cpu time 261.2847: real time 261.2453
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.4042: real time 75.3963
--------------------------------------------
LOOP: cpu time 349.0987: real time 349.0502
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6984652E-02 (-0.3916791E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56400848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67969468
PAW double counting = 136797.21787193 -68311.72229276
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -5828.10154810
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61046598 eV
energy without entropy = 82530.59886772 energy(sigma->0) = 82530.60659989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 262) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2488: real time 11.2478
TRIAL : cpu time 261.2125: real time 261.1728
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3153: real time 75.3081
--------------------------------------------
LOOP: cpu time 348.9342: real time 348.8862
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6005911E-02 (-0.3902942E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080417 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73182127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68364179
PAW double counting = 136797.28634717 -68311.78325047
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5825.95120665
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60446007 eV
energy without entropy = 82530.59286259 energy(sigma->0) = 82530.60059424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 263) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2535: real time 11.2525
TRIAL : cpu time 261.3330: real time 261.2905
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.7425: real time 75.7329
--------------------------------------------
LOOP: cpu time 349.4860: real time 349.4328
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6684134E-02 (-0.3916653E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081816 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56561873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.67994006
PAW double counting = 136797.22030291 -68311.72471128
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.09951746
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61114420 eV
energy without entropy = 82530.59954595 energy(sigma->0) = 82530.60727812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 264) ---------------------------------------
POTLOK: cpu time 1.1545: real time 1.1543
CMBJ = 1.4439
SETDIJ: cpu time 11.2519: real time 11.2507
TRIAL : cpu time 261.1509: real time 261.1013
CORREC: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 67.6331: real time 67.6259
--------------------------------------------
LOOP: cpu time 341.1945: real time 341.1361
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6000802E-02 (-0.3903247E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73316792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68396343
PAW double counting = 136797.28818688 -68311.78511044
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5825.94947803
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60514340 eV
energy without entropy = 82530.59354593 energy(sigma->0) = 82530.60127758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 265) ---------------------------------------
POTLOK: cpu time 1.1540: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2525: real time 11.2513
TRIAL : cpu time 261.2963: real time 261.2511
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2387: real time 75.2310
--------------------------------------------
LOOP: cpu time 348.9446: real time 348.8903
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6505228E-02 (-0.3916649E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081860 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56669782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68028418
PAW double counting = 136797.21854372 -68311.72305687
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.09817329
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61164863 eV
energy without entropy = 82530.60005038 energy(sigma->0) = 82530.60778254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 266) ---------------------------------------
POTLOK: cpu time 1.1539: real time 1.1538
CMBJ = 1.4439
SETDIJ: cpu time 11.2469: real time 11.2456
TRIAL : cpu time 261.3065: real time 261.2606
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2425: real time 75.2357
--------------------------------------------
LOOP: cpu time 348.9528: real time 348.8987
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5906238E-02 (-0.3903089E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73447112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68422054
PAW double counting = 136797.28932756 -68311.78624366
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5825.94784041
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60574239 eV
energy without entropy = 82530.59414492 energy(sigma->0) = 82530.60187657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 267) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2497: real time 11.2486
TRIAL : cpu time 261.2902: real time 261.2474
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 67.3639: real time 67.3578
--------------------------------------------
LOOP: cpu time 341.0611: real time 341.0110
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6535665E-02 (-0.3916651E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081856 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56786002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68037476
PAW double counting = 136797.22104932 -68311.72555786
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.09647683
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61227805 eV
energy without entropy = 82530.60067981 energy(sigma->0) = 82530.60841197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 268) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2431: real time 11.2421
TRIAL : cpu time 261.3982: real time 261.3556
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0262: real time 76.0187
--------------------------------------------
LOOP: cpu time 349.8235: real time 349.7721
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6325049E-02 (-0.3903131E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73491808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68430437
PAW double counting = 136797.29477734 -68311.79179524
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5825.94716486
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60595300 eV
energy without entropy = 82530.59435555 energy(sigma->0) = 82530.60208719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 269) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2504: real time 11.2494
TRIAL : cpu time 261.3905: real time 261.3431
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3979: real time 75.3903
--------------------------------------------
LOOP: cpu time 349.1957: real time 349.1395
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6579217E-02 (-0.3916497E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56835759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68054418
PAW double counting = 136797.22316652 -68311.72776793
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.09580165
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61253222 eV
energy without entropy = 82530.60093398 energy(sigma->0) = 82530.60866614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 270) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1546
CMBJ = 1.4439
SETDIJ: cpu time 11.2543: real time 11.2534
TRIAL : cpu time 261.2423: real time 261.2036
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.7879: real time 75.7806
--------------------------------------------
LOOP: cpu time 349.4424: real time 349.3953
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6320767E-02 (-0.3902580E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73559360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68438171
PAW double counting = 136797.30007053 -68311.79710007
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5825.94629659
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60621145 eV
energy without entropy = 82530.59461400 energy(sigma->0) = 82530.60234564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 271) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2539: real time 11.2529
TRIAL : cpu time 261.1321: real time 261.0921
CORREC: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 75.4806: real time 75.4732
--------------------------------------------
LOOP: cpu time 349.0241: real time 348.9755
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6874794E-02 (-0.3916376E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56980900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68074507
PAW double counting = 136797.22942286 -68311.73388546
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.09413591
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61308625 eV
energy without entropy = 82530.60148800 energy(sigma->0) = 82530.60922017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 272) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2519: real time 11.2509
TRIAL : cpu time 261.2335: real time 261.1950
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9703: real time 75.9627
--------------------------------------------
LOOP: cpu time 349.6124: real time 349.5650
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6552042E-02 (-0.3902864E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080497 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73606823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68437787
PAW double counting = 136797.30891169 -68311.80606849
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5825.94536811
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60653421 eV
energy without entropy = 82530.59493676 energy(sigma->0) = 82530.60266839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 273) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2519: real time 11.2509
TRIAL : cpu time 261.1496: real time 261.1119
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.2720: real time 75.2644
--------------------------------------------
LOOP: cpu time 348.8302: real time 348.7839
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6553203E-02 (-0.3916279E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.56978143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68084757
PAW double counting = 136797.24368220 -68311.74827730
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5828.09413232
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61308741 eV
energy without entropy = 82530.60148917 energy(sigma->0) = 82530.60922133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 274) ---------------------------------------
POTLOK: cpu time 1.1553: real time 1.1551
CMBJ = 1.4439
SETDIJ: cpu time 11.2527: real time 11.2518
TRIAL : cpu time 261.2572: real time 261.2132
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 66.7303: real time 66.7233
--------------------------------------------
LOOP: cpu time 340.3988: real time 340.3467
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6241324E-02 (-0.3902498E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73664834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68456313
PAW double counting = 136797.31647085 -68311.81360378
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5825.94468525
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60684608 eV
energy without entropy = 82530.59524864 energy(sigma->0) = 82530.60298027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 275) ---------------------------------------
POTLOK: cpu time 1.1547: real time 1.1545
CMBJ = 1.4439
SETDIJ: cpu time 11.2545: real time 11.2533
TRIAL : cpu time 261.3905: real time 261.3418
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.6075: real time 75.5996
--------------------------------------------
LOOP: cpu time 349.4102: real time 349.3529
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6502367E-02 (-0.3916168E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081903 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57013255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68093981
PAW double counting = 136797.24825447 -68311.75288122
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5828.09358073
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61334845 eV
energy without entropy = 82530.60175021 energy(sigma->0) = 82530.60948237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 276) ---------------------------------------
POTLOK: cpu time 1.1526: real time 1.1524
CMBJ = 1.4439
SETDIJ: cpu time 11.2549: real time 11.2539
TRIAL : cpu time 261.3844: real time 261.3434
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.3018: real time 75.2938
--------------------------------------------
LOOP: cpu time 349.0967: real time 349.0465
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6281831E-02 (-0.3902814E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73676619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68476292
PAW double counting = 136797.31899286 -68311.81622902
entropy T*S EENTRO = 0.01159744
eigenvalues EBANDS = -5825.94444341
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60706662 eV
energy without entropy = 82530.59546918 energy(sigma->0) = 82530.60320081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 277) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1547
CMBJ = 1.4439
SETDIJ: cpu time 11.2505: real time 11.2493
TRIAL : cpu time 261.3044: real time 261.2557
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.1124: real time 76.1031
--------------------------------------------
LOOP: cpu time 349.8255: real time 349.7659
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6495519E-02 (-0.3915918E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081938 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57031279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68120462
PAW double counting = 136797.24971498 -68311.75453956
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5828.09325378
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61356214 eV
energy without entropy = 82530.60196390 energy(sigma->0) = 82530.60969606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 278) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2538: real time 11.2525
TRIAL : cpu time 261.3752: real time 261.3325
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 76.0529: real time 76.0443
--------------------------------------------
LOOP: cpu time 349.8401: real time 349.7875
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6393869E-02 (-0.3902078E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73740143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68504358
PAW double counting = 136797.32350590 -68311.82072944
entropy T*S EENTRO = 0.01159744
eigenvalues EBANDS = -5825.94399980
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60716827 eV
energy without entropy = 82530.59557083 energy(sigma->0) = 82530.60330246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 279) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2492: real time 11.2482
TRIAL : cpu time 261.1234: real time 261.0796
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.2495: real time 75.2432
--------------------------------------------
LOOP: cpu time 348.7789: real time 348.7275
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6589975E-02 (-0.3915688E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6081971 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57078454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68117779
PAW double counting = 136797.25685951 -68311.76166152
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5828.09258166
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61375824 eV
energy without entropy = 82530.60216000 energy(sigma->0) = 82530.60989216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 280) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2503: real time 11.2494
TRIAL : cpu time 261.2996: real time 261.2579
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.9259: real time 75.9183
--------------------------------------------
LOOP: cpu time 349.6341: real time 349.5836
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6470338E-02 (-0.3902065E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080564 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73772464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68507723
PAW double counting = 136797.32980754 -68311.82694815
entropy T*S EENTRO = 0.01159742
eigenvalues EBANDS = -5825.94367356
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60728791 eV
energy without entropy = 82530.59569048 energy(sigma->0) = 82530.60342210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 281) ---------------------------------------
POTLOK: cpu time 1.1594: real time 1.1592
CMBJ = 1.4439
SETDIJ: cpu time 11.2549: real time 11.2536
TRIAL : cpu time 261.1904: real time 261.1506
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.6151: real time 75.6069
--------------------------------------------
LOOP: cpu time 349.2228: real time 349.1734
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6557858E-02 (-0.3915449E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082063 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57127627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68125987
PAW double counting = 136797.25614448 -68311.76086741
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5828.09216356
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61384576 eV
energy without entropy = 82530.60224752 energy(sigma->0) = 82530.60997968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 282) ---------------------------------------
POTLOK: cpu time 1.1530: real time 1.1528
CMBJ = 1.4439
SETDIJ: cpu time 11.2326: real time 11.2316
TRIAL : cpu time 261.3473: real time 261.2992
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3703: real time 75.3631
--------------------------------------------
LOOP: cpu time 349.1063: real time 349.0498
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5971458E-02 (-0.3901726E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080664 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73924345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68528548
PAW double counting = 136797.33433500 -68311.83125608
entropy T*S EENTRO = 0.01159742
eigenvalues EBANDS = -5825.94199611
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60787431 eV
energy without entropy = 82530.59627689 energy(sigma->0) = 82530.60400850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 283) ---------------------------------------
POTLOK: cpu time 1.1534: real time 1.1533
CMBJ = 1.4439
SETDIJ: cpu time 11.2465: real time 11.2455
TRIAL : cpu time 261.2303: real time 261.1857
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.3990: real time 75.3912
--------------------------------------------
LOOP: cpu time 349.0323: real time 348.9787
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6415654E-02 (-0.3915278E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57235158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68118475
PAW double counting = 136797.26530110 -68311.76987646
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5828.09071650
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61428996 eV
energy without entropy = 82530.60269172 energy(sigma->0) = 82530.61042388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 284) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1545
CMBJ = 1.4439
SETDIJ: cpu time 11.2519: real time 11.2509
TRIAL : cpu time 261.4124: real time 261.3702
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.1984: real time 75.1913
--------------------------------------------
LOOP: cpu time 349.0205: real time 348.9700
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6561588E-02 (-0.3901690E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080670 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73901392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68518776
PAW double counting = 136797.34321778 -68311.84016764
entropy T*S EENTRO = 0.01159741
eigenvalues EBANDS = -5825.94224508
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60772837 eV
energy without entropy = 82530.59613096 energy(sigma->0) = 82530.60386257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 285) ---------------------------------------
POTLOK: cpu time 1.1543: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2529: real time 11.2519
TRIAL : cpu time 261.2311: real time 261.1899
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0397: real time 76.0319
--------------------------------------------
LOOP: cpu time 349.6812: real time 349.6311
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6651050E-02 (-0.3915078E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082108 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57264093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68130794
PAW double counting = 136797.27860397 -68311.78312803
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.09051218
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61437942 eV
energy without entropy = 82530.60278118 energy(sigma->0) = 82530.61051334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 286) ---------------------------------------
POTLOK: cpu time 1.1535: real time 1.1534
CMBJ = 1.4439
SETDIJ: cpu time 11.2528: real time 11.2518
TRIAL : cpu time 261.4130: real time 261.3724
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2303: real time 75.2230
--------------------------------------------
LOOP: cpu time 349.0527: real time 349.0038
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6800974E-02 (-0.3901078E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080726 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73884677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68514408
PAW double counting = 136797.34972716 -68311.84660989
entropy T*S EENTRO = 0.01159740
eigenvalues EBANDS = -5825.94258561
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60757845 eV
energy without entropy = 82530.59598105 energy(sigma->0) = 82530.60371265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 287) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1550
CMBJ = 1.4439
SETDIJ: cpu time 11.2539: real time 11.2530
TRIAL : cpu time 261.6914: real time 261.6489
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.1122: real time 75.1054
--------------------------------------------
LOOP: cpu time 349.2158: real time 349.1655
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6764303E-02 (-0.3914995E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082131 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57239624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68124855
PAW double counting = 136797.27818524 -68311.78265253
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.09079090
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61434275 eV
energy without entropy = 82530.60274450 energy(sigma->0) = 82530.61047667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 288) ---------------------------------------
POTLOK: cpu time 1.1532: real time 1.1530
CMBJ = 1.4439
SETDIJ: cpu time 11.2553: real time 11.2544
TRIAL : cpu time 261.0470: real time 261.0032
CORREC: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 75.7016: real time 75.6933
--------------------------------------------
LOOP: cpu time 349.1605: real time 349.1073
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6302666E-02 (-0.3901365E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080718 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.73936552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68528440
PAW double counting = 136797.34752033 -68311.84430922
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5825.94183938
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60804008 eV
energy without entropy = 82530.59644270 energy(sigma->0) = 82530.60417429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 289) ---------------------------------------
POTLOK: cpu time 1.1550: real time 1.1548
CMBJ = 1.4439
SETDIJ: cpu time 11.2590: real time 11.2581
TRIAL : cpu time 261.3592: real time 261.3145
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2749: real time 75.2666
--------------------------------------------
LOOP: cpu time 349.0513: real time 348.9971
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6447196E-02 (-0.3914556E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082186 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57288489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68142130
PAW double counting = 136797.28136269 -68311.78582376
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.09033668
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61448728 eV
energy without entropy = 82530.60288903 energy(sigma->0) = 82530.61062120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 290) ---------------------------------------
POTLOK: cpu time 1.1552: real time 1.1550
CMBJ = 1.4439
SETDIJ: cpu time 11.2537: real time 11.2525
TRIAL : cpu time 261.4549: real time 261.4098
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.1032: real time 76.0950
--------------------------------------------
LOOP: cpu time 349.9702: real time 349.9155
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6245026E-02 (-0.3901020E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74022400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68549265
PAW double counting = 136797.35092503 -68311.84761892
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5825.94108197
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60824225 eV
energy without entropy = 82530.59664487 energy(sigma->0) = 82530.60437646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 291) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1545
CMBJ = 1.4439
SETDIJ: cpu time 11.2588: real time 11.2579
TRIAL : cpu time 261.0009: real time 260.9598
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.8901: real time 75.8816
--------------------------------------------
LOOP: cpu time 349.3076: real time 349.2569
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6787627E-02 (-0.3914685E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082204 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57377514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68146536
PAW double counting = 136797.28555608 -68311.78993764
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.08902740
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61502988 eV
energy without entropy = 82530.60343163 energy(sigma->0) = 82530.61116380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 292) ---------------------------------------
POTLOK: cpu time 1.1497: real time 1.1495
CMBJ = 1.4439
SETDIJ: cpu time 11.2162: real time 11.2150
TRIAL : cpu time 260.6780: real time 260.6371
CORREC: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 75.2472: real time 75.2397
--------------------------------------------
LOOP: cpu time 348.2951: real time 348.2453
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6469605E-02 (-0.3901029E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74089576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68567097
PAW double counting = 136797.35328482 -68311.84989498
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -5825.94035426
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60856028 eV
energy without entropy = 82530.59696290 energy(sigma->0) = 82530.60469448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 293) ---------------------------------------
POTLOK: cpu time 1.1554: real time 1.1552
CMBJ = 1.4439
SETDIJ: cpu time 11.2540: real time 11.2530
TRIAL : cpu time 261.1442: real time 261.0995
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.9774: real time 75.9698
--------------------------------------------
LOOP: cpu time 349.5341: real time 349.4806
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6670922E-02 (-0.3914485E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082276 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57465276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68155594
PAW double counting = 136797.28941707 -68311.79366445
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.08817322
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61523120 eV
energy without entropy = 82530.60363295 energy(sigma->0) = 82530.61136511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 294) ---------------------------------------
POTLOK: cpu time 1.1528: real time 1.1526
CMBJ = 1.4439
SETDIJ: cpu time 11.2560: real time 11.2551
TRIAL : cpu time 261.3752: real time 261.3360
CORREC: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 75.7020: real time 75.6945
--------------------------------------------
LOOP: cpu time 349.4891: real time 349.4412
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6559709E-02 (-0.3900881E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080860 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74121874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68550610
PAW double counting = 136797.36144778 -68311.85793024
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5825.93988290
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60867149 eV
energy without entropy = 82530.59707412 energy(sigma->0) = 82530.60480570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 295) ---------------------------------------
POTLOK: cpu time 1.1544: real time 1.1542
CMBJ = 1.4439
SETDIJ: cpu time 11.2571: real time 11.2562
TRIAL : cpu time 261.2585: real time 261.2219
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.3101: real time 75.3031
--------------------------------------------
LOOP: cpu time 348.9834: real time 348.9387
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6988809E-02 (-0.3914887E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082285 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57503991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68155791
PAW double counting = 136797.29190824 -68311.79606558
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -5828.08744896
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61566030 eV
energy without entropy = 82530.60406204 energy(sigma->0) = 82530.61179421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 296) ---------------------------------------
POTLOK: cpu time 1.1542: real time 1.1541
CMBJ = 1.4439
SETDIJ: cpu time 11.2591: real time 11.2581
TRIAL : cpu time 261.2684: real time 261.2297
CORREC: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 76.0517: real time 76.0439
--------------------------------------------
LOOP: cpu time 349.7364: real time 349.6887
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6023037E-02 (-0.3901554E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74262003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68589880
PAW double counting = 136797.36406419 -68311.86044801
entropy T*S EENTRO = 0.01159736
eigenvalues EBANDS = -5825.93800717
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.60963726 eV
energy without entropy = 82530.59803990 energy(sigma->0) = 82530.60577147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 297) ---------------------------------------
POTLOK: cpu time 1.1551: real time 1.1549
CMBJ = 1.4439
SETDIJ: cpu time 11.2584: real time 11.2575
TRIAL : cpu time 261.1922: real time 261.1578
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 76.0330: real time 76.0252
--------------------------------------------
LOOP: cpu time 349.6419: real time 349.5985
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7184863E-02 (-0.3915331E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082401 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57761355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68213643
PAW double counting = 136797.30153381 -68311.80555856
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -5828.08442460
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61682212 eV
energy without entropy = 82530.60522387 energy(sigma->0) = 82530.61295604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 298) ---------------------------------------
POTLOK: cpu time 1.1531: real time 1.1529
CMBJ = 1.4439
SETDIJ: cpu time 11.2530: real time 11.2521
TRIAL : cpu time 261.2728: real time 261.2321
CORREC: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 75.2839: real time 75.2766
--------------------------------------------
LOOP: cpu time 348.9661: real time 348.9169
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5537530E-02 (-0.3902030E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080975 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74619532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68632025
PAW double counting = 136797.36677091 -68311.86283846
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5825.93352228
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61128459 eV
energy without entropy = 82530.59968723 energy(sigma->0) = 82530.60741880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 299) ---------------------------------------
POTLOK: cpu time 1.1546: real time 1.1544
CMBJ = 1.4439
SETDIJ: cpu time 11.2425: real time 11.2415
TRIAL : cpu time 261.4906: real time 261.4486
CORREC: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 75.2019: real time 75.1937
--------------------------------------------
LOOP: cpu time 349.0928: real time 349.0414
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6570364E-02 (-0.3915668E+01)
number of electron 1293.9997974 magnetization
augmentation part 93.6082370 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27914.57986908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68222792
PAW double counting = 136797.29983599 -68311.80365035
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5828.08143811
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61785496 eV
energy without entropy = 82530.60625670 energy(sigma->0) = 82530.61398887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 300) ---------------------------------------
POTLOK: cpu time 1.1538: real time 1.1536
CMBJ = 1.4439
SETDIJ: cpu time 11.2494: real time 11.2484
TRIAL : cpu time 261.1308: real time 261.0899
CORREC: cpu time 0.0029: real time 0.0029
EDDIAG: cpu time 15.8165: real time 15.8467
CHARGE: cpu time 75.6543: real time 75.6445
--------------------------------------------
LOOP: cpu time 365.0080: real time 364.9863
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6218351E-02 (-0.3902467E+01)
number of electron 1293.9997980 magnetization
augmentation part 93.6080898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1987.61432050
Ewald energy TEWEN = -53818.91198429
-Hartree energ DENC = -27916.74676522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21579.68632162
PAW double counting = 136797.37050572 -68311.86659641
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5825.93257859
atomic energy EATOM = 78039.38681502
---------------------------------------------------
free energy TOTEN = 82530.61163661 eV
energy without entropy = 82530.60003924 energy(sigma->0) = 82530.60777082
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.7755
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)
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6 -88.0356 7 -89.2076 8 -88.1697 9 -90.4942 10 -87.4122
11 -88.1273 12 -88.5628 13 -89.6509 14 -89.4795 15 -88.9408
16 -89.9832 17 -88.8480 18 -90.4351 19 -88.3385 20 -87.2532
21 -88.3384 22 -89.2619 23 -89.2008 24 -88.4783 25 -89.3640
26 -88.5268 27 -89.4044 28 -88.0389 29 -88.2455 30 -88.5859
31 -89.0157 32 -90.4418 33 -88.8356 34 -89.2325 35 -89.1241
36 -90.0127 37 -88.5494 38 -88.6728 39 -88.8487 40 -90.9728
41 -94.6155 42 -89.8216 43 -90.8384 44 -89.6220 45 -94.6924
46 -88.2281 47 -88.3936 48 -88.1873 49 -90.9067 50 -89.6404
51 -88.4711 52 -90.4260 53 -88.9451 54 -89.8416 55 -82.2806
56 -87.5615 57 -87.2198 58 -87.9139 59 -89.2483 60 -86.8120
61 -88.8480 62 -88.6313 63 -89.2041 64 -87.8242 65 -88.5998
66 -88.4986 67 -88.9199 68 -91.2252 69 -88.7139 70 -89.2098
71 -89.3598 72 -89.6962 73 -87.8127 74 -86.6708 75 -86.9698
76 -89.2620 77 -89.9319 78 -86.9604 79 -89.5042 80 -88.5607
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86 -39.6765 87 -41.8677 88 -42.4138 89 -43.4657 90 -45.1986
91 -42.8796 92 -43.7461 93 -42.9824 94 -43.4871 95 -42.9504
96 -42.5748 97 -43.0334 98 -42.0501 99 -45.0963 100 -41.9487
101 -41.9377 102 -43.0755 103 -42.1819 104 -42.1518 105 -42.4767
106 -43.2290 107 -45.9371 108 -46.2528 109 -43.2235 110 -43.9315
111 -43.0746 112 -43.9555 113 -43.6217 114 -42.8548 115 -43.1410
116 -42.7228 117 -43.8252 118 -42.1557 119 -42.3750 120 -42.5014
121 -40.4522 122 -42.0072 123 -41.9734 124 -42.8427 125 -43.6818
126 -43.4870 127 -42.7048 128 -43.2822 129 -42.4376 130 -43.2417
131 -43.1158 132 -42.5515 133 -42.8169 134 -42.5237 135 -43.3983
136 -42.2428 137 -41.6112 138 -42.2883 139 -42.2328 140 -42.4409
141 -42.6076 142 -43.0345 143 -43.1475 144 -43.5979 145 -44.7465
146 -44.0207 147 -43.3924 148 -43.5019 149 -42.7881 150 -42.4580
151 -44.0420 152 -42.8670 153 -44.7511 154 -42.5736 155 -42.5809
156 -43.0398 157 -42.4332 158 -43.0038 159 -42.4107 160 -45.3526
161 -45.2761 162 -46.5019 163 -46.5763 164 -43.8424 165 -46.9824
166 -43.7220 167 -42.8600 168 -44.3254 169 -43.4162 170 -45.9083
171 -42.1039 172 -41.8675 173 -41.3835 174 -42.1797 175 -42.3481
176 -41.9470 177 -43.4820 178 -45.3495 179 -43.7406 180 -43.2227
181 -43.9975 182 -42.4206 183 -43.9381 184 -43.3481 185 -41.8567
186 -43.1348 187 -42.7623 188 -43.3721 189 -39.6201 190 -39.2314
191 -41.7505 192 -40.2609 193 -41.6626 194 -41.6078 195 -42.6484
196 -43.3544 197 -43.0538 198 -43.0605 199 -42.0490 200 -42.9530
201 -42.2016 202 -41.3389 203 -43.0644 204 -42.0432 205 -43.2667
206 -42.2521 207 -41.6322 208 -42.4341 209 -42.1991 210 -42.4894
211 -42.2011 212 -43.0438 213 -43.1805 214 -43.4709 215 -44.3644
216 -44.0143 217 -42.7105 218 -43.5063 219 -42.8216 220 -42.5225
221 -43.7803 222 -42.8701 223 -43.6173 224 -41.0362 225 -41.6757
226 -40.8791 227 -39.1418 228 -40.5651 229 -38.6636 230 -42.5725
231 -43.3099 232 -43.2590 233 -42.7956 234 -43.7866 235 -40.3584
236 -43.4865 237 -42.8453 238 -41.6187 239 -42.8600 240 -42.0849
241 -43.1211 242 -58.1658 243 -23.6729
E-fermi : 4.0767 XC(G=0): -5.9418 alpha+bet :-10.9502
k-point 1 : 0.0000 0.0000 0.0000
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295 -2.1666 2.00000
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299 -2.0606 2.00000
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305 -1.9397 2.00000
306 -1.9074 2.00000
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317 -1.6300 2.00000
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320 -1.5774 2.00000
321 -1.5711 2.00000
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324 -1.4882 2.00000
325 -1.4753 2.00000
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327 -1.4164 2.00000
328 -1.3935 2.00000
329 -1.3728 2.00000
330 -1.3314 2.00000
331 -1.3208 2.00000
332 -1.2883 2.00000
333 -1.2746 2.00000
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335 -1.2079 2.00000
336 -1.1668 2.00000
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339 -1.0662 2.00000
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343 -0.9387 2.00000
344 -0.9336 2.00000
345 -0.8975 2.00000
346 -0.8690 2.00000
347 -0.8447 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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0.018 -0.012 -0.003 -0.003 -1.934 0.001 0.001 0.670
------------------------ 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 0.6406: real time 0.6405
FORNL : cpu time 6.6593: real time 6.6609
STRESS: cpu time 20.4142: real time 20.4152
FORCOR: cpu time 0.9904: real time 0.9902
OFIELD: cpu time 0.0026: real time 0.0026
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1987.61432 1987.61432 1987.61432
Ewald -18585.77458-18569.79146-16664.21233 -10.29897 -36.55189 -60.95449
Hartree 8961.11403 8948.66505 10004.80070 -14.84251 -20.32990 -12.58112
E(xc) -20831.76133-20831.68864-20833.89732 -0.10114 -0.02669 -0.12755
Local -10166.35335-10173.02486-13096.76704 29.26086 60.40171 44.66634
n-local -2103.65674 -2108.70442 -2086.99900 0.48350 2.56015 -0.08886
augment 513.28649 513.33912 508.51677 -0.21190 0.71555 1.15189
Kinetic 24795.55488 24818.06024 24730.79998 1.53053 -3.66074 20.08738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15429.9762672 -15415.5306589 -15450.1439312 5.8203652 3.1081985 -7.8464124
in kB -8571.3160763 -8563.2915743 -8582.5191669 3.2331994 1.7265970 -4.3586639
external PRESSURE = -8572.3756059 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.511E+01 -.572E+00 -.681E+01 0.206E-12 -.102E-11 0.298E-12 0.494E+01 -.854E+01 0.425E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.20405 0.00649 1.77918 3.467791 -0.176811 -1.019675
-1.07387 1.89674 3.54282 5.601293 14.574407 5.382390
1.30462 2.26188 0.00087 1.694211 1.414882 -2.412780
2.20270 0.00647 7.09844 1.246859 0.688725 1.876635
13.32632 1.90113 8.87036 0.903776 1.325654 1.453812
1.33323 2.29247 5.33684 2.452683 2.081621 3.021751
2.19821 0.00046 12.43110 0.600584 0.656976 -1.162907
13.33268 1.90336 14.21409 0.454743 1.163333 -2.681707
1.29983 2.25876 10.65316 1.471757 2.989784 -0.826726
-0.20302 4.17124 1.77002 1.504007 2.935066 -0.955663
10.92435 6.07729 3.53650 -0.162752 1.178405 0.569221
-1.09685 6.43585 15.97627 0.278199 0.411474 -1.081238
-0.23915 4.15956 7.09819 2.899603 2.367812 3.304858
-3.50568 6.07588 8.87934 0.493573 0.427805 0.647819
-1.10890 6.42606 5.31339 0.975377 0.551768 1.820182
-0.20571 4.16539 12.43903 2.043028 1.253751 -2.277327
10.92938 6.07175 14.21062 0.037590 0.530952 -1.125746
-1.10293 6.42753 10.65916 2.944230 -0.294323 -1.043154
-2.61457 8.33752 1.76962 0.497093 0.034051 -0.181023
8.52204 10.24144 3.54539 2.150810 -2.102403 1.007941
-3.50302 10.60613 0.00393 0.608146 -0.440592 -0.906099
-2.61078 8.33458 7.10089 1.000631 -0.269687 1.114523
-5.91422 10.24705 8.87535 -0.109005 -0.269311 0.799925
-3.50791 10.59585 5.32361 0.735147 -0.449290 1.111222
-2.61360 8.33429 12.43634 0.791338 -0.275003 -0.916363
-5.91002 10.24376 14.21111 0.379806 -0.367296 -1.547901
-3.50871 10.59457 10.65627 0.190788 -0.073536 -0.179140
7.00598 0.00292 1.77517 -0.810126 -0.057866 -0.380925
3.71920 1.91395 3.55556 1.090367 1.086488 0.907535
6.11794 2.26426 15.98088 -0.528752 0.312104 -0.925679
7.01238 0.00040 7.10284 -0.364493 -0.050295 1.211473
3.71194 1.90956 8.88044 -0.542138 3.294780 1.043974
6.12052 2.26755 5.32842 -0.843476 0.589413 1.377876
-0.20845 12.49915 12.43403 -0.103349 0.041777 -0.842249
3.71005 1.90772 14.20930 0.176156 1.136316 -1.662601
6.11811 2.25804 10.65617 -1.414466 1.287876 -0.434626
4.60551 4.16797 1.77288 0.273823 0.409177 -0.154106
1.30214 6.07446 3.54727 0.483280 0.697118 1.311673
3.71175 6.43107 0.00285 -0.258568 -0.588802 -1.399674
4.61385 4.17747 7.11560 -2.135963 2.560767 3.669024
1.29705 6.05006 8.88754 16.282858 -2.240411 5.638013
3.71607 6.43223 5.31928 -0.702794 -0.912981 3.673475
4.61315 4.16341 12.43544 -1.822271 2.349408 -3.291034
1.31076 6.07411 14.20414 0.762463 0.214230 -2.587979
3.75031 6.45152 10.65761 -9.091100 -7.853823 -12.567383
2.19051 8.33091 1.77196 -0.354487 -1.096172 -0.179307
-1.10330 10.23957 3.54687 -0.203397 -0.213861 0.606844
1.30375 10.60324 0.00383 -1.077621 -0.923166 -1.316733
2.20782 8.32987 7.10407 0.521683 -4.058403 4.066178
-1.10150 10.24159 8.87915 0.532470 -0.605729 0.508000
1.30218 10.58985 5.32811 -1.121377 -1.519292 1.764052
2.21406 8.33610 12.43800 0.696197 -2.317374 -2.872154
-1.09877 10.23969 14.20982 0.059585 -0.100474 -1.060999
1.30441 10.59232 10.65814 0.147255 -1.784161 -0.506646
4.56477 12.48076 1.77189 -9.572673 -3.995792 -11.607370
8.52057 1.90508 3.54883 -2.735907 1.111929 0.582140
10.91856 2.25037 15.97344 -1.724046 1.511154 -2.957134
4.59969 12.49367 7.10692 -0.541644 -0.670101 3.686612
8.52279 1.90736 8.87751 -0.899667 0.555701 0.748927
10.92819 2.25027 5.32453 -2.882550 2.364709 4.072031
4.60578 12.50055 12.43369 0.046384 -0.283540 -1.381517
8.51807 1.91120 14.19930 -0.791834 0.549839 -1.348912
10.92915 2.26230 10.65551 -0.027266 0.246386 -0.099180
9.41668 4.16334 1.77181 -0.975633 1.266776 -0.543926
6.11907 6.07362 3.54398 -0.609210 -0.280658 0.932292
8.52697 6.43000 0.00296 -0.355810 -0.259453 -0.885819
9.42214 4.16609 7.09904 -0.652239 0.781148 1.417715
6.13620 6.08379 8.87630 -4.812990 0.030337 1.457438
8.52464 6.42887 5.32032 -0.600594 -0.260537 1.195316
9.41517 4.16933 12.43354 -0.334626 0.413251 -0.911759
6.12047 6.07617 14.21337 -0.971368 -0.134430 -1.885424
8.53276 6.43560 10.65744 -1.169559 -0.296341 -0.323835
7.01451 8.33368 1.77273 0.523989 -1.903740 -0.474901
3.69693 10.22793 3.54628 -2.897693 -4.491376 1.623039
6.12208 10.59387 0.00185 0.450614 -3.170025 -3.555784
7.01144 8.34298 7.09127 -0.873405 -1.385488 1.824116
3.70956 10.23848 8.88452 -0.801054 -2.617886 1.095853
6.10771 10.59974 5.30616 0.568513 -4.142280 4.256964
7.01643 8.33608 12.43592 -0.753662 -0.915201 -1.337389
3.70613 10.24770 14.21671 -0.712098 -1.183351 -2.180884
6.11809 10.59458 10.65765 -0.588908 -1.180666 -0.247770
1.25522 1.19889 1.23001 9.016121 2.582531 -5.576044
3.14181 0.50051 3.01269 3.466484 1.784952 0.085594
2.84761 2.49844 4.79889 1.926864 1.780091 3.145116
-1.14907 2.97460 2.31674 3.739195 13.452439 -2.759199
0.45014 1.76893 4.08319 10.697990 8.417202 8.242786
0.74054 3.67994 0.54052 2.046730 2.345750 -2.612969
1.26461 1.20404 6.54380 4.910909 2.682776 4.873185
3.14767 0.49650 8.32686 0.119864 3.940317 1.465298
2.80956 2.47217 10.11035 -0.338837 8.372953 -1.910980
-1.17111 2.93990 7.61890 4.129340 3.498007 5.663502
0.40031 1.69708 9.41996 2.041702 4.967490 2.277854
0.76646 3.69816 5.90661 3.350763 3.590631 7.223321
1.25023 1.19076 11.87849 2.743865 2.748800 -3.225392
3.14222 0.49495 13.65982 0.256262 2.422465 -3.494221
2.81493 2.47917 15.43953 0.988344 0.646571 -4.065653
-1.15277 2.97208 12.98920 2.995965 2.043462 -2.819847
0.40893 1.68716 14.75237 1.622701 3.212852 -4.527362
0.74158 3.67185 11.21345 5.413366 4.855321 -4.252940
-1.14150 5.37262 1.22437 2.093326 2.996405 -2.385442
0.74007 4.65817 3.00177 1.983810 4.987541 0.628588
0.40513 6.64191 4.77966 1.046311 -0.551400 3.399465
-3.56485 7.14163 2.30847 1.587853 0.669264 0.740706
-1.99862 5.87143 4.07215 0.067433 3.819284 2.773113
-1.66757 7.84987 0.54056 -0.162610 -0.949726 -0.515476
-1.18354 5.34096 6.52087 4.704318 2.413476 3.819645
0.63265 4.66628 8.36501 11.660003 7.903341 6.721664
0.40454 6.66094 10.11191 12.017510 -5.896188 -4.223377
-3.55369 7.13909 7.65101 2.231053 0.081586 2.555405
-1.99892 5.85614 9.42860 3.193258 1.670202 1.461133
-1.66293 7.83919 5.87615 1.071085 -1.389891 3.471024
-1.14663 5.36200 11.88681 5.108675 0.848273 -3.850247
0.74005 4.65713 13.66687 1.806971 2.897247 -6.020437
0.41086 6.65700 15.42724 0.201311 -0.857920 -3.591874
-3.55722 7.13734 12.98370 1.872153 0.044145 -1.070847
-1.99576 5.85537 14.75126 0.072869 2.210783 -1.876386
-1.67120 7.84092 11.20784 2.084291 -2.267433 -0.810726
-3.55407 9.54076 1.23046 2.562112 -0.779892 -1.618078
-1.66860 8.82381 2.99969 -0.168325 0.921146 -0.004904
-1.99962 10.81244 4.77583 -0.180566 -1.595451 1.006608
-5.95270 11.30293 2.31417 9.032730 -4.378980 -0.503077
-4.40614 10.02523 4.09494 1.581512 -0.339706 2.431654
-4.06541 12.02356 0.54930 2.017826 -1.398606 -1.340825
-3.55401 9.52916 6.54969 2.400614 -0.657475 1.335925
-1.66545 8.82760 8.32804 1.670161 -0.250584 0.760431
-2.00165 10.81364 10.10619 -0.024855 -1.460701 -0.766500
-5.95993 11.31531 7.65118 2.505025 -0.302492 3.886302
-4.40839 10.02338 9.42843 -0.274053 0.888515 1.419410
-4.06910 12.01075 5.87386 1.444481 -0.771858 3.657666
-3.55525 9.53165 11.88654 1.923360 -0.365106 -1.939760
-1.66619 8.82418 13.66459 0.268704 0.590663 -2.871955
-1.99371 10.81646 15.43872 -0.337371 -1.370313 -2.452105
-5.96027 11.30435 12.98080 2.035005 -0.018680 -1.810844
-4.40129 10.03052 14.75708 0.295616 0.524265 -1.443740
-4.07229 12.00976 11.20570 -0.192287 0.114908 -0.206532
6.06463 1.20242 1.22990 0.570816 0.484053 -1.672517
7.95161 0.49042 3.00454 -4.657599 1.236852 -0.254533
7.63065 2.48231 4.78077 -3.411498 0.206551 1.521014
3.66293 2.97090 2.32043 3.001976 1.626304 0.987897
5.23152 1.69469 4.09180 -0.783670 2.203168 2.557896
5.55003 3.68020 0.54205 -1.077180 -0.485438 -0.734766
6.07189 1.19597 6.55066 0.139369 1.184409 1.753903
7.95775 0.49238 8.33041 -1.825408 1.029211 1.058633
7.62430 2.47905 10.10632 -2.842807 0.271231 -0.690542
3.67392 2.97563 7.65657 -0.168370 7.404573 6.528054
5.21781 1.68330 9.43220 -2.671416 4.701161 1.382584
5.55778 3.67883 5.88433 -2.789093 0.896036 4.730510
6.06902 1.19540 11.88554 0.192851 1.423858 -2.349461
7.95374 0.49230 13.66138 -1.700941 1.191886 -3.048748
7.62830 2.47849 15.43706 -2.289657 -0.222993 -2.949559
3.66061 2.97455 12.98093 0.933543 3.654670 -4.160740
5.22098 1.69194 14.75029 -1.004097 2.164033 -1.641493
5.55398 3.67380 11.20633 -5.626302 2.901206 -2.342341
3.66174 5.36617 1.22976 1.574238 0.109969 -1.727987
5.55180 4.65780 3.00079 -1.251814 1.491339 0.437711
5.22236 6.65236 4.76944 -2.362171 -2.838913 3.353528
1.24501 7.13303 2.31337 1.501073 -0.167548 1.281460
2.81244 5.86493 4.09228 -0.243382 1.304691 4.742188
3.14202 7.84521 0.54630 -1.327798 -3.237318 -1.326314
3.67460 5.36670 6.54429 -1.512150 2.246070 11.564789
5.58034 4.66687 8.32828 -9.378423 5.179613 3.789055
5.26849 6.68858 10.11896 -13.645275 -5.920941 -4.326626
1.27784 7.11783 7.65116 9.748275 -6.210068 10.921485
3.15498 7.84550 5.87640 -1.830042 -5.485058 8.086952
3.68460 5.38439 11.89711 -3.353454 1.448162 -15.252913
5.55314 4.66076 13.66462 -2.769431 2.033239 -4.966981
5.22240 6.64847 15.44145 -1.498400 -2.318690 -3.721854
1.27364 7.12777 12.96662 3.697647 -2.044670 -5.433713
2.81835 5.85529 14.75327 -0.426419 1.040392 -3.922016
3.20469 7.86904 11.23723 -2.094527 -11.427758 -8.523008
1.25358 9.53359 1.22730 -0.363200 -1.921024 -1.944350
3.13200 8.80833 3.00861 -2.680388 -3.105239 0.582875
2.80944 10.80892 4.77905 -5.541503 -6.102424 4.279596
-1.15291 11.30439 2.31872 0.818526 -0.400544 0.797675
0.40386 10.02083 4.09767 -1.951016 -0.632979 2.749355
0.73076 12.01669 0.54443 -3.052891 -1.745828 -1.267949
1.25732 9.52029 6.55465 1.548135 -4.130582 3.576870
3.14598 8.82104 8.33747 -2.035856 -9.817367 3.944123
2.81114 10.81591 10.10947 -1.122167 -4.963070 -0.897219
-1.14788 11.30598 7.65191 1.507000 -0.554672 2.548596
0.40547 10.02236 9.42944 0.821760 -2.359812 1.206777
0.74122 12.00474 5.87843 -2.705238 -2.217770 3.718808
1.26282 9.52265 11.88130 2.338201 -3.544119 -3.703969
3.12961 8.83185 13.68773 -1.247054 -1.797548 -5.226900
2.81437 10.82943 15.44498 -3.118237 -3.424123 -4.878790
-1.15155 11.30192 12.97995 1.428785 -0.208218 -1.056623
0.41212 10.02808 14.75189 -1.166229 -0.030081 -1.723492
0.73818 12.00571 11.20848 -0.931894 -2.094953 -0.224045
10.82717 1.15985 1.19426 -7.680634 4.082791 -9.423275
12.44002 2.45211 4.77193 -1.460797 9.976819 9.536944
8.47103 2.96894 2.32017 -1.892697 2.027392 0.349355
10.03122 1.68291 4.09238 -9.874046 5.236809 4.813480
10.36139 3.66702 0.54594 -2.760244 1.815962 -2.125633
10.87655 1.18765 6.55294 -1.575100 0.812861 6.223468
12.75951 0.47935 8.33977 -0.093993 1.347088 3.233903
12.43386 2.48498 10.09881 0.968402 0.533213 -0.279761
8.47750 2.97121 7.64918 -0.776532 1.274391 3.086800
10.02945 1.69012 9.42839 -1.387048 1.472998 1.965678
10.37256 3.66806 5.87490 -2.690957 1.899165 4.622171
10.88407 1.19521 11.88108 1.053148 0.145856 -2.403455
12.76825 0.48921 13.66298 -0.416295 1.473775 -5.455838
12.43706 2.46393 15.44989 -0.952030 2.473356 -7.045503
8.45952 2.97755 12.97287 0.002100 0.906573 -1.305861
10.03587 1.70576 14.72130 -2.698313 2.084038 -2.989434
10.36383 3.67500 11.20930 -0.694453 -0.307315 -0.088546
8.47616 5.36520 1.22988 0.296040 0.549305 -1.707403
10.36314 4.65729 2.99805 -2.458099 4.594920 -0.340625
10.03279 6.64602 4.77113 -0.885425 -0.530695 1.073339
6.07042 7.13512 2.31298 0.918426 -2.233919 0.993846
7.62704 5.85707 4.09096 -1.881972 0.959582 2.506900
7.95785 7.84668 0.54148 -0.296808 -2.880894 -0.884862
8.47977 5.35921 6.54333 -0.512888 0.559625 1.791693
10.36117 4.66258 8.33020 -0.682917 2.285957 1.118823
10.04118 6.65305 10.11226 -0.789772 -1.159680 -0.723722
6.07415 7.14412 7.64571 -4.379445 -2.901618 5.380103
7.64565 5.86364 9.42086 -4.885077 1.165464 1.371209
7.96124 7.84291 5.86985 -1.304535 -2.821467 3.527741
8.47879 5.37010 11.88389 -0.508630 0.282592 -2.350211
10.35809 4.65795 13.66532 -0.902735 2.057009 -3.038845
10.03647 6.64587 15.44174 -0.773160 -0.835449 -2.558757
6.07328 7.13910 12.98457 -1.242238 -1.630781 -3.274198
7.62934 5.85500 14.75565 -1.806807 0.975089 -1.606398
7.96577 7.84802 11.20979 -2.570809 -2.343626 -0.495397
6.07108 9.53381 1.23029 1.990192 -6.785602 -3.850401
7.96170 8.82308 2.99875 0.978543 -2.453875 -0.011308
7.62124 10.80933 4.77167 4.030926 -6.453995 4.871765
3.60233 11.27929 2.30251 -9.011407 -9.201621 -2.493041
5.20320 10.00547 4.09229 -1.982482 -9.127423 5.736846
5.52826 12.01051 0.53420 -1.573153 -6.091211 -13.823091
6.06677 9.53372 6.53753 0.314095 -4.494858 4.272072
7.95616 8.83588 8.31990 -1.870384 -0.521869 1.225711
7.62359 10.81602 10.10573 -0.913300 -1.834822 -0.428983
3.65434 11.29862 7.65348 -0.209992 -3.372650 5.110343
5.21783 10.02308 9.43036 -2.725392 -3.079507 1.826546
5.54511 12.00588 5.87931 -0.327235 -5.340292 12.829929
6.07400 9.53245 11.88774 -0.172634 -2.555641 -3.181984
7.95665 8.82813 13.66905 -0.867145 -0.120163 -3.339848
7.62857 10.82089 15.44010 1.654966 -3.569850 -5.574151
3.66124 11.30409 12.98192 0.491249 -1.679381 -2.529538
5.21833 10.02760 14.75648 -1.432614 -2.116980 -4.111449
5.55236 12.00802 11.20808 -0.692350 -1.943061 -0.383516
2.88007 5.74593 9.39239 -4.467307 6.939622 4.539059
12.82851 0.37505 3.03858 4.581502 -10.075410 6.647084
-----------------------------------------------------------------------------------
total drift: -0.179100 -9.110800 -2.555083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 82530.6116366070 eV
energy without entropy= 82530.6000392410 energy(sigma->0) = 82530.60777082
--------------------------------------------------------------------------------------------------------
CMBJ = 1.4439
POTLOK: cpu time 12.4520: real time 12.4505
--------------------------------------------------------------------------------------------------------
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 1.987
2 0.590 0.920 0.451 1.961
3 0.577 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 0.919 0.492 1.989
9 0.577 0.920 0.493 1.990
10 0.578 0.920 0.492 1.991
11 0.578 0.921 0.494 1.993
12 0.577 0.919 0.492 1.989
13 0.578 0.923 0.496 1.997
14 0.577 0.920 0.493 1.991
15 0.577 0.921 0.494 1.992
16 0.577 0.920 0.493 1.989
17 0.577 0.920 0.493 1.991
18 0.577 0.919 0.492 1.989
19 0.577 0.920 0.492 1.989
20 0.577 0.920 0.493 1.990
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 1.987
30 0.577 0.920 0.493 1.989
31 0.577 0.921 0.494 1.992
32 0.577 0.921 0.494 1.992
33 0.577 0.919 0.492 1.988
34 0.578 0.921 0.494 1.992
35 0.577 0.920 0.493 1.989
36 0.577 0.921 0.493 1.991
37 0.578 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 0.576 0.917 0.491 1.983
41 0.590 0.934 0.483 2.007
42 0.577 0.920 0.494 1.991
43 0.578 0.920 0.493 1.990
44 0.577 0.920 0.493 1.990
45 0.589 0.932 0.482 2.004
46 0.578 0.921 0.493 1.991
47 0.577 0.920 0.493 1.990
48 0.577 0.920 0.493 1.989
49 0.577 0.919 0.492 1.989
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 1.990
53 0.577 0.920 0.493 1.990
54 0.577 0.921 0.493 1.991
55 0.590 0.922 0.454 1.967
56 0.577 0.920 0.492 1.989
57 0.577 0.920 0.492 1.989
58 0.577 0.920 0.493 1.991
59 0.577 0.920 0.493 1.991
60 0.576 0.918 0.491 1.985
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 0.577 0.920 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 0.919 0.492 1.987
68 0.578 0.919 0.491 1.989
69 0.577 0.920 0.493 1.991
70 0.577 0.920 0.493 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 0.919 0.491 1.987
75 0.578 0.920 0.492 1.989
76 0.577 0.920 0.493 1.990
77 0.577 0.920 0.493 1.991
78 0.575 0.916 0.490 1.981
79 0.577 0.920 0.493 1.989
80 0.578 0.921 0.493 1.992
81 0.577 0.920 0.493 1.991
82 1.267 3.072 0.006 4.346
83 1.267 3.075 0.006 4.349
84 1.268 3.075 0.007 4.350
85 1.269 3.061 0.006 4.336
86 1.267 3.073 0.006 4.346
87 1.268 3.076 0.006 4.351
88 1.267 3.075 0.006 4.349
89 1.268 3.076 0.006 4.350
90 1.268 3.078 0.006 4.352
91 1.268 3.072 0.007 4.347
92 1.267 3.075 0.006 4.349
93 1.268 3.076 0.006 4.350
94 1.268 3.075 0.006 4.349
95 1.267 3.075 0.006 4.349
96 1.268 3.076 0.006 4.350
97 1.268 3.075 0.006 4.349
98 1.268 3.075 0.006 4.349
99 1.267 3.079 0.006 4.353
100 1.268 3.075 0.006 4.349
101 1.268 3.075 0.006 4.350
102 1.268 3.076 0.006 4.350
103 1.268 3.075 0.006 4.349
104 1.268 3.076 0.006 4.350
105 1.268 3.075 0.006 4.349
106 1.268 3.076 0.006 4.350
107 1.268 3.083 0.006 4.357
108 1.269 3.075 0.007 4.350
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 1.268 3.075 0.006 4.348
113 1.268 3.075 0.006 4.349
114 1.268 3.074 0.006 4.348
115 1.268 3.076 0.006 4.350
116 1.268 3.075 0.006 4.349
117 1.268 3.076 0.006 4.350
118 1.268 3.075 0.006 4.350
119 1.268 3.075 0.006 4.349
120 1.268 3.076 0.006 4.350
121 1.268 3.073 0.006 4.347
122 1.268 3.076 0.006 4.350
123 1.268 3.075 0.006 4.349
124 1.267 3.076 0.006 4.350
125 1.267 3.077 0.006 4.351
126 1.267 3.076 0.006 4.350
127 1.267 3.075 0.006 4.349
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 3.075 0.006 4.349
133 1.268 3.076 0.006 4.350
134 1.268 3.076 0.006 4.350
135 1.267 3.076 0.006 4.350
136 1.268 3.075 0.006 4.349
137 1.268 3.075 0.006 4.349
138 1.268 3.075 0.006 4.349
139 1.268 3.075 0.006 4.349
140 1.268 3.074 0.006 4.348
141 1.268 3.075 0.006 4.349
142 1.267 3.076 0.006 4.350
143 1.268 3.076 0.006 4.350
144 1.268 3.076 0.006 4.350
145 1.268 3.077 0.006 4.351
146 1.268 3.075 0.006 4.349
147 1.267 3.075 0.006 4.348
148 1.268 3.076 0.006 4.350
149 1.268 3.075 0.006 4.349
150 1.268 3.075 0.006 4.349
151 1.268 3.076 0.006 4.350
152 1.268 3.075 0.006 4.349
153 1.268 3.077 0.006 4.351
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 3.075 0.006 4.349
159 1.268 3.075 0.006 4.350
160 1.268 3.081 0.006 4.355
161 1.268 3.075 0.006 4.349
162 1.271 3.074 0.007 4.352
163 1.270 3.086 0.006 4.362
164 1.268 3.075 0.006 4.349
165 1.271 3.085 0.006 4.363
166 1.267 3.076 0.006 4.350
167 1.268 3.075 0.006 4.349
168 1.268 3.076 0.006 4.350
169 1.268 3.076 0.006 4.350
170 1.268 3.071 0.006 4.346
171 1.267 3.076 0.006 4.350
172 1.268 3.075 0.007 4.350
173 1.268 3.074 0.006 4.349
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 3.075 0.006 4.349
178 1.268 3.079 0.006 4.353
179 1.268 3.075 0.006 4.349
180 1.268 3.076 0.006 4.350
181 1.267 3.077 0.006 4.351
182 1.268 3.075 0.006 4.349
183 1.268 3.075 0.006 4.349
184 1.268 3.076 0.006 4.350
185 1.268 3.074 0.007 4.348
186 1.268 3.076 0.006 4.350
187 1.268 3.076 0.006 4.350
188 1.267 3.076 0.006 4.350
189 1.268 3.070 0.006 4.344
190 1.268 3.046 0.006 4.320
191 1.268 3.076 0.006 4.350
192 1.267 3.070 0.006 4.344
193 1.267 3.076 0.006 4.350
194 1.267 3.077 0.006 4.351
195 1.268 3.075 0.006 4.349
196 1.268 3.075 0.006 4.349
197 1.268 3.076 0.006 4.350
198 1.268 3.076 0.006 4.350
199 1.267 3.074 0.006 4.348
200 1.267 3.076 0.006 4.350
201 1.268 3.075 0.006 4.349
202 1.268 3.074 0.006 4.348
203 1.268 3.075 0.006 4.349
204 1.268 3.076 0.007 4.350
205 1.267 3.076 0.006 4.350
206 1.268 3.076 0.006 4.350
207 1.268 3.075 0.006 4.349
208 1.268 3.076 0.006 4.350
209 1.268 3.075 0.006 4.350
210 1.268 3.075 0.006 4.349
211 1.268 3.075 0.006 4.350
212 1.267 3.077 0.006 4.351
213 1.267 3.076 0.006 4.349
214 1.268 3.075 0.006 4.350
215 1.268 3.076 0.006 4.350
216 1.268 3.075 0.006 4.349
217 1.267 3.075 0.006 4.349
218 1.268 3.076 0.006 4.350
219 1.268 3.075 0.006 4.349
220 1.268 3.075 0.006 4.350
221 1.268 3.077 0.006 4.351
222 1.268 3.076 0.006 4.350
223 1.267 3.076 0.006 4.350
224 1.268 3.075 0.006 4.349
225 1.268 3.076 0.006 4.350
226 1.268 3.076 0.006 4.350
227 1.270 3.051 0.007 4.327
228 1.268 3.075 0.006 4.349
229 1.269 3.036 0.006 4.311
230 1.267 3.076 0.006 4.350
231 1.267 3.076 0.006 4.350
232 1.268 3.076 0.006 4.350
233 1.268 3.075 0.006 4.350
234 1.267 3.076 0.006 4.350
235 1.267 3.070 0.006 4.344
236 1.268 3.076 0.006 4.350
237 1.268 3.075 0.006 4.349
238 1.268 3.074 0.006 4.349
239 1.267 3.076 0.006 4.350
240 1.267 3.075 0.006 4.349
241 1.268 3.076 0.006 4.350
242 1.058 2.508 0.010 3.576
243 1.040 1.681 0.009 2.730
--------------------------------------------------
tot 251.74 570.71 40.86 863.32
total amount of memory used by VASP MPI-rank0 3201718. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35013. kBytes
fftplans : 29847. kBytes
grid : 70253. kBytes
one-center: 746. kBytes
wavefun : 3035859. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 103826.773
User time (sec): 92355.534
System time (sec): 11471.240
Elapsed time (sec): 103822.475
Maximum memory used (kb): 3882760.
Average memory used (kb): 0.
Minor page faults: 13736409
Major page faults: 0
Voluntary context switches: 1115025