vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.08.17 23:33:48
running 32 mpi-ranks, on 1 nodes
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = SiO2 and 5 H atoms MD (nPT MLFF, continue job 2335)
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 10000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
POTIM = 2.0
NBLOCK = 1000
TEBEG = 400
NWRITE = -1
MDALGO = 3
LANGEVIN_GAMMA = 50.0 50.0 50.0
LANGEVIN_GAMMA_L = 10.0
ML_LMLFF = .TRUE.
ML_ISTART = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: SiO2 and 5 H atoms MD (nPT MLFF, continu
positions in direct lattice
No initial velocities read in
MD-specific parameters
MDALGO = 3
LANGEVIN_GAMMA = 50.000 50.000 50.000
LANGEVIN_GAMMA_L = 10.000
CNEXP = 9.000 14.000
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 0.099 0.005 0.003- 212 1.72 74 1.75 107 1.78 81 1.78 86 1.83 119 1.85
2 0.258 0.173 0.122- 75 1.71 77 1.75 81 1.75 80 1.76 84 1.85 122 1.86
3 0.098 0.006 0.250- 77 1.69 208 1.72 111 1.75 78 1.77 107 1.81 74 1.83
4 0.266 0.172 0.370- 73 1.75 76 1.78 126 1.78 77 1.80 79 1.81 80 1.83
5 0.099 0.005 0.503- 204 1.72 82 1.75 115 1.78 73 1.78 78 1.83 111 1.85
6 0.258 0.173 0.622- 83 1.71 85 1.75 73 1.75 88 1.76 76 1.85 130 1.86
7 0.098 0.006 0.750- 85 1.69 216 1.72 119 1.75 86 1.77 115 1.81 82 1.83
8 0.266 0.172 0.870- 81 1.75 84 1.78 134 1.78 85 1.80 87 1.81 88 1.83
9 0.099 0.339 0.003- 180 1.72 90 1.75 75 1.78 97 1.78 102 1.83 87 1.85
10 0.258 0.507 0.122- 91 1.71 93 1.75 97 1.75 96 1.76 100 1.85 138 1.86
11 0.098 0.340 0.250- 93 1.69 176 1.72 79 1.75 94 1.77 75 1.81 90 1.83
12 0.266 0.505 0.370- 89 1.75 92 1.78 142 1.78 93 1.80 95 1.81 96 1.83
13 0.099 0.339 0.503- 217 1.27 172 1.72 98 1.75 83 1.78 89 1.78 94 1.83 79 1.85
14 0.258 0.507 0.622- 99 1.71 101 1.75 89 1.75 104 1.76 92 1.85 146 1.86
15 0.098 0.340 0.750- 101 1.69 184 1.72 87 1.75 102 1.77 83 1.81 98 1.83
16 0.266 0.505 0.870- 97 1.75 100 1.78 150 1.78 101 1.80 103 1.81 104 1.83
17 0.099 0.672 0.003- 196 1.72 106 1.75 91 1.78 113 1.78 118 1.83 103 1.85
18 0.258 0.840 0.122- 107 1.71 109 1.75 113 1.75 112 1.76 116 1.85 154 1.86
19 0.098 0.673 0.250- 109 1.69 192 1.72 95 1.75 110 1.77 91 1.81 106 1.83
20 0.266 0.839 0.370- 105 1.75 108 1.78 158 1.78 109 1.80 111 1.81 112 1.83
21 0.099 0.672 0.503- 188 1.72 114 1.75 99 1.78 105 1.78 110 1.83 95 1.85
22 0.258 0.840 0.622- 115 1.71 117 1.75 105 1.75 120 1.76 108 1.85 162 1.86
23 0.098 0.673 0.750- 117 1.69 200 1.72 103 1.75 118 1.77 99 1.81 114 1.83
24 0.266 0.839 0.870- 218 1.23 113 1.75 116 1.78 166 1.78 117 1.80 119 1.81 120 1.83
25 0.432 0.005 0.003- 116 1.72 122 1.75 155 1.78 129 1.78 134 1.83 167 1.85
26 0.591 0.173 0.122- 123 1.71 125 1.75 129 1.75 128 1.76 132 1.85 170 1.86
27 0.431 0.006 0.250- 125 1.69 112 1.72 159 1.75 126 1.77 155 1.81 122 1.83
28 0.599 0.172 0.370- 121 1.75 124 1.78 174 1.78 125 1.80 127 1.81 128 1.83
29 0.432 0.005 0.503- 108 1.72 130 1.75 163 1.78 121 1.78 126 1.83 159 1.85
30 0.591 0.173 0.622- 131 1.71 133 1.75 121 1.75 136 1.76 124 1.85 178 1.86
31 0.431 0.006 0.750- 133 1.69 120 1.72 167 1.75 134 1.77 163 1.81 130 1.83
32 0.599 0.172 0.870- 129 1.75 132 1.78 182 1.78 133 1.80 135 1.81 136 1.83
33 0.432 0.339 0.003- 84 1.72 138 1.75 123 1.78 145 1.78 150 1.83 135 1.85
34 0.591 0.507 0.122- 139 1.71 141 1.75 145 1.75 144 1.76 148 1.85 186 1.86
35 0.431 0.340 0.250- 220 1.23 141 1.69 80 1.72 127 1.75 142 1.77 123 1.81 138 1.83
36 0.599 0.505 0.370- 137 1.75 140 1.78 190 1.78 141 1.80 143 1.81 144 1.83
37 0.432 0.339 0.503- 76 1.72 146 1.75 131 1.78 137 1.78 142 1.83 127 1.85
38 0.591 0.507 0.622- 147 1.71 149 1.75 137 1.75 152 1.76 140 1.85 194 1.86
39 0.431 0.340 0.750- 149 1.69 88 1.72 135 1.75 150 1.77 131 1.81 146 1.83
40 0.599 0.505 0.870- 145 1.75 148 1.78 198 1.78 149 1.80 151 1.81 152 1.83
41 0.432 0.672 0.003- 219 1.21 100 1.72 154 1.75 139 1.78 161 1.78 166 1.83 151 1.85
42 0.591 0.840 0.122- 155 1.71 157 1.75 161 1.75 160 1.76 164 1.85 202 1.86
43 0.431 0.673 0.250- 157 1.69 96 1.72 143 1.75 158 1.77 139 1.81 154 1.83
44 0.599 0.839 0.370- 153 1.75 156 1.78 206 1.78 157 1.80 159 1.81 160 1.83
45 0.432 0.672 0.503- 92 1.72 162 1.75 147 1.78 153 1.78 158 1.83 143 1.85
46 0.591 0.840 0.622- 163 1.71 165 1.75 153 1.75 168 1.76 156 1.85 210 1.86
47 0.431 0.673 0.750- 165 1.69 104 1.72 151 1.75 166 1.77 147 1.81 162 1.83
48 0.599 0.839 0.870- 161 1.75 164 1.78 214 1.78 165 1.80 167 1.81 168 1.83
49 0.765 0.005 0.003- 164 1.72 170 1.75 203 1.78 177 1.78 182 1.83 215 1.85
50 0.925 0.173 0.122- 171 1.71 173 1.75 177 1.75 176 1.76 180 1.85 74 1.86
51 0.765 0.006 0.250- 173 1.69 160 1.72 207 1.75 174 1.77 203 1.81 170 1.83
52 0.933 0.172 0.370- 169 1.75 172 1.78 78 1.78 173 1.80 175 1.81 176 1.83
53 0.765 0.005 0.503- 156 1.72 178 1.75 211 1.78 169 1.78 174 1.83 207 1.85
54 0.925 0.173 0.622- 179 1.71 181 1.75 169 1.75 184 1.76 172 1.85 82 1.86
55 0.765 0.006 0.750- 181 1.69 168 1.72 215 1.75 182 1.77 211 1.81 178 1.83
56 0.933 0.172 0.870- 177 1.75 180 1.78 86 1.78 181 1.80 183 1.81 184 1.83
57 0.765 0.339 0.003- 132 1.72 186 1.75 171 1.78 193 1.78 198 1.83 183 1.85
58 0.925 0.507 0.122- 187 1.71 189 1.75 193 1.75 192 1.76 196 1.85 90 1.86
59 0.765 0.340 0.250- 189 1.69 128 1.72 175 1.75 190 1.77 171 1.81 186 1.83
60 0.933 0.505 0.370- 185 1.75 188 1.78 94 1.78 189 1.80 191 1.81 192 1.83
61 0.765 0.339 0.503- 221 1.27 124 1.72 194 1.75 179 1.78 185 1.78 190 1.83 175 1.85
62 0.925 0.507 0.622- 195 1.71 197 1.75 185 1.75 200 1.76 188 1.85 98 1.86
63 0.765 0.340 0.750- 197 1.69 136 1.72 183 1.75 198 1.77 179 1.81 194 1.83
64 0.933 0.505 0.870- 193 1.75 196 1.78 102 1.78 197 1.80 199 1.81 200 1.83
65 0.765 0.672 0.003- 148 1.72 202 1.75 187 1.78 209 1.78 214 1.83 199 1.85
66 0.925 0.840 0.122- 203 1.71 205 1.75 209 1.75 208 1.76 212 1.85 106 1.86
67 0.765 0.673 0.250- 205 1.69 144 1.72 191 1.75 206 1.77 187 1.81 202 1.83
68 0.933 0.839 0.370- 201 1.75 204 1.78 110 1.78 205 1.80 207 1.81 208 1.83
69 0.765 0.672 0.503- 140 1.72 210 1.75 195 1.78 201 1.78 206 1.83 191 1.85
70 0.925 0.840 0.622- 211 1.71 213 1.75 201 1.75 216 1.76 204 1.85 114 1.86
71 0.765 0.673 0.750- 213 1.69 152 1.72 199 1.75 214 1.77 195 1.81 210 1.83
72 0.933 0.839 0.870- 209 1.75 212 1.78 118 1.78 213 1.80 215 1.81 216 1.83
73 0.204 0.106 0.495- 6 1.75 4 1.75 5 1.78
74 0.036 0.075 0.117- 1 1.75 3 1.83 50 1.86
75 0.167 0.275 0.129- 2 1.71 9 1.78 11 1.81
76 0.330 0.241 0.494- 37 1.72 4 1.78 6 1.85
77 0.198 0.103 0.245- 3 1.69 2 1.75 4 1.80
78 0.040 0.078 0.369- 3 1.77 52 1.78 5 1.83
79 0.158 0.267 0.374- 217 1.05 11 1.75 4 1.81 13 1.85
80 0.331 0.241 0.240- 35 1.72 2 1.76 4 1.83
81 0.204 0.106 0.995- 2 1.75 8 1.75 1 1.78
82 0.036 0.075 0.617- 5 1.75 7 1.83 54 1.86
83 0.167 0.275 0.629- 6 1.71 13 1.78 15 1.81
84 0.330 0.241 0.994- 33 1.72 8 1.78 2 1.85
85 0.198 0.103 0.745- 7 1.69 6 1.75 8 1.80
86 0.040 0.078 0.869- 7 1.77 56 1.78 1 1.83
87 0.158 0.267 0.874- 15 1.75 8 1.81 9 1.85
88 0.331 0.241 0.740- 39 1.72 6 1.76 8 1.83
89 0.204 0.440 0.495- 14 1.75 12 1.75 13 1.78
90 0.036 0.408 0.117- 9 1.75 11 1.83 58 1.86
91 0.167 0.609 0.129- 10 1.71 17 1.78 19 1.81
92 0.330 0.574 0.494- 45 1.72 12 1.78 14 1.85
93 0.198 0.437 0.245- 11 1.69 10 1.75 12 1.80
94 0.040 0.412 0.369- 11 1.77 60 1.78 13 1.83
95 0.158 0.601 0.374- 19 1.75 12 1.81 21 1.85
96 0.331 0.575 0.240- 43 1.72 10 1.76 12 1.83
97 0.204 0.440 0.995- 10 1.75 16 1.75 9 1.78
98 0.036 0.408 0.617- 13 1.75 15 1.83 62 1.86
99 0.167 0.609 0.629- 14 1.71 21 1.78 23 1.81
100 0.330 0.574 0.994- 41 1.72 16 1.78 10 1.85
101 0.198 0.437 0.745- 15 1.69 14 1.75 16 1.80
102 0.040 0.412 0.869- 15 1.77 64 1.78 9 1.83
103 0.158 0.601 0.874- 23 1.75 16 1.81 17 1.85
104 0.331 0.575 0.740- 47 1.72 14 1.76 16 1.83
105 0.204 0.773 0.495- 22 1.75 20 1.75 21 1.78
106 0.036 0.742 0.117- 17 1.75 19 1.83 66 1.86
107 0.167 0.942 0.129- 18 1.71 1 1.78 3 1.81
108 0.330 0.908 0.494- 29 1.72 20 1.78 22 1.85
109 0.198 0.770 0.245- 19 1.69 18 1.75 20 1.80
110 0.040 0.745 0.369- 19 1.77 68 1.78 21 1.83
111 0.158 0.934 0.374- 3 1.75 20 1.81 5 1.85
112 0.331 0.908 0.240- 27 1.72 18 1.76 20 1.83
113 0.204 0.773 0.995- 18 1.75 24 1.75 17 1.78
114 0.036 0.742 0.617- 21 1.75 23 1.83 70 1.86
115 0.167 0.942 0.629- 22 1.71 5 1.78 7 1.81
116 0.330 0.908 0.994- 25 1.72 24 1.78 18 1.85
117 0.198 0.770 0.745- 218 1.05 23 1.69 22 1.75 24 1.80
118 0.040 0.745 0.869- 23 1.77 72 1.78 17 1.83
119 0.158 0.934 0.874- 7 1.75 24 1.81 1 1.85
120 0.331 0.908 0.740- 31 1.72 22 1.76 24 1.83
121 0.537 0.106 0.495- 30 1.75 28 1.75 29 1.78
122 0.369 0.075 0.117- 25 1.75 27 1.83 2 1.86
123 0.500 0.275 0.129- 26 1.71 33 1.78 35 1.81
124 0.663 0.241 0.494- 61 1.72 28 1.78 30 1.85
125 0.531 0.103 0.245- 27 1.69 26 1.75 28 1.80
126 0.373 0.078 0.369- 27 1.77 4 1.78 29 1.83
127 0.491 0.267 0.374- 35 1.75 28 1.81 37 1.85
128 0.664 0.241 0.240- 59 1.72 26 1.76 28 1.83
129 0.537 0.106 0.995- 26 1.75 32 1.75 25 1.78
130 0.369 0.075 0.617- 29 1.75 31 1.83 6 1.86
131 0.500 0.275 0.629- 30 1.71 37 1.78 39 1.81
132 0.663 0.241 0.994- 57 1.72 32 1.78 26 1.85
133 0.531 0.103 0.745- 31 1.69 30 1.75 32 1.80
134 0.373 0.078 0.869- 31 1.77 8 1.78 25 1.83
135 0.491 0.267 0.874- 39 1.75 32 1.81 33 1.85
136 0.664 0.241 0.740- 63 1.72 30 1.76 32 1.83
137 0.537 0.440 0.495- 38 1.75 36 1.75 37 1.78
138 0.369 0.408 0.117- 33 1.75 35 1.83 10 1.86
139 0.500 0.609 0.129- 219 1.05 34 1.71 41 1.78 43 1.81
140 0.663 0.574 0.494- 69 1.72 36 1.78 38 1.85
141 0.531 0.437 0.245- 35 1.69 34 1.75 36 1.80
142 0.373 0.412 0.369- 220 1.05 35 1.77 12 1.78 37 1.83
143 0.491 0.601 0.374- 43 1.75 36 1.81 45 1.85
144 0.664 0.575 0.240- 67 1.72 34 1.76 36 1.83
145 0.537 0.440 0.995- 34 1.75 40 1.75 33 1.78
146 0.369 0.408 0.617- 37 1.75 39 1.83 14 1.86
147 0.500 0.609 0.629- 38 1.71 45 1.78 47 1.81
148 0.663 0.574 0.994- 65 1.72 40 1.78 34 1.85
149 0.531 0.437 0.745- 39 1.69 38 1.75 40 1.80
150 0.373 0.412 0.869- 39 1.77 16 1.78 33 1.83
151 0.491 0.601 0.874- 47 1.75 40 1.81 41 1.85
152 0.664 0.575 0.740- 71 1.72 38 1.76 40 1.83
153 0.537 0.773 0.495- 46 1.75 44 1.75 45 1.78
154 0.369 0.742 0.117- 41 1.75 43 1.83 18 1.86
155 0.500 0.942 0.129- 42 1.71 25 1.78 27 1.81
156 0.663 0.908 0.494- 53 1.72 44 1.78 46 1.85
157 0.531 0.770 0.245- 43 1.69 42 1.75 44 1.80
158 0.373 0.745 0.369- 43 1.77 20 1.78 45 1.83
159 0.491 0.934 0.374- 27 1.75 44 1.81 29 1.85
160 0.664 0.908 0.240- 51 1.72 42 1.76 44 1.83
161 0.537 0.773 0.995- 42 1.75 48 1.75 41 1.78
162 0.369 0.742 0.617- 45 1.75 47 1.83 22 1.86
163 0.500 0.942 0.629- 46 1.71 29 1.78 31 1.81
164 0.663 0.908 0.994- 49 1.72 48 1.78 42 1.85
165 0.531 0.770 0.745- 47 1.69 46 1.75 48 1.80
166 0.373 0.745 0.869- 47 1.77 24 1.78 41 1.83
167 0.491 0.934 0.874- 31 1.75 48 1.81 25 1.85
168 0.664 0.908 0.740- 55 1.72 46 1.76 48 1.83
169 0.870 0.106 0.495- 54 1.75 52 1.75 53 1.78
170 0.702 0.075 0.117- 49 1.75 51 1.83 26 1.86
171 0.834 0.275 0.129- 50 1.71 57 1.78 59 1.81
172 0.996 0.241 0.494- 13 1.72 52 1.78 54 1.85
173 0.864 0.103 0.245- 51 1.69 50 1.75 52 1.80
174 0.707 0.078 0.369- 51 1.77 28 1.78 53 1.83
175 0.824 0.267 0.374- 221 1.05 59 1.75 52 1.81 61 1.85
176 0.997 0.241 0.240- 11 1.72 50 1.76 52 1.83
177 0.870 0.106 0.995- 50 1.75 56 1.75 49 1.78
178 0.702 0.075 0.617- 53 1.75 55 1.83 30 1.86
179 0.834 0.275 0.629- 54 1.71 61 1.78 63 1.81
180 0.996 0.241 0.994- 9 1.72 56 1.78 50 1.85
181 0.864 0.103 0.745- 55 1.69 54 1.75 56 1.80
182 0.707 0.078 0.869- 55 1.77 32 1.78 49 1.83
183 0.824 0.267 0.874- 63 1.75 56 1.81 57 1.85
184 0.997 0.241 0.740- 15 1.72 54 1.76 56 1.83
185 0.870 0.440 0.495- 62 1.75 60 1.75 61 1.78
186 0.702 0.408 0.117- 57 1.75 59 1.83 34 1.86
187 0.834 0.609 0.129- 58 1.71 65 1.78 67 1.81
188 0.996 0.574 0.494- 21 1.72 60 1.78 62 1.85
189 0.864 0.437 0.245- 59 1.69 58 1.75 60 1.80
190 0.707 0.412 0.369- 59 1.77 36 1.78 61 1.83
191 0.824 0.601 0.374- 67 1.75 60 1.81 69 1.85
192 0.997 0.575 0.240- 19 1.72 58 1.76 60 1.83
193 0.870 0.440 0.995- 58 1.75 64 1.75 57 1.78
194 0.702 0.408 0.617- 61 1.75 63 1.83 38 1.86
195 0.834 0.609 0.629- 62 1.71 69 1.78 71 1.81
196 0.996 0.574 0.994- 17 1.72 64 1.78 58 1.85
197 0.864 0.437 0.745- 63 1.69 62 1.75 64 1.80
198 0.707 0.412 0.869- 63 1.77 40 1.78 57 1.83
199 0.824 0.601 0.874- 71 1.75 64 1.81 65 1.85
200 0.997 0.575 0.740- 23 1.72 62 1.76 64 1.83
201 0.870 0.773 0.495- 70 1.75 68 1.75 69 1.78
202 0.702 0.742 0.117- 65 1.75 67 1.83 42 1.86
203 0.834 0.942 0.129- 66 1.71 49 1.78 51 1.81
204 0.996 0.908 0.494- 5 1.72 68 1.78 70 1.85
205 0.864 0.770 0.245- 67 1.69 66 1.75 68 1.80
206 0.707 0.745 0.369- 67 1.77 44 1.78 69 1.83
207 0.824 0.934 0.374- 51 1.75 68 1.81 53 1.85
208 0.997 0.908 0.240- 3 1.72 66 1.76 68 1.83
209 0.870 0.773 0.995- 66 1.75 72 1.75 65 1.78
210 0.702 0.742 0.617- 69 1.75 71 1.83 46 1.86
211 0.834 0.942 0.629- 70 1.71 53 1.78 55 1.81
212 0.996 0.908 0.994- 1 1.72 72 1.78 66 1.85
213 0.864 0.770 0.745- 71 1.69 70 1.75 72 1.80
214 0.707 0.745 0.869- 71 1.77 48 1.78 65 1.83
215 0.824 0.934 0.874- 55 1.75 72 1.81 49 1.85
216 0.997 0.908 0.740- 7 1.72 70 1.76 72 1.83
217 0.157 0.261 0.470- 79 1.05 13 1.27
218 0.201 0.766 0.841- 117 1.05 24 1.23
219 0.495 0.602 0.033- 139 1.05 41 1.21
220 0.372 0.415 0.273- 142 1.05 35 1.23
221 0.824 0.261 0.470- 175 1.05 61 1.27
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1659.1830
direct lattice vectors reciprocal lattice vectors
12.488212890 0.000000000 0.000000000 0.080075509 0.002299138 0.001940826
-0.349800860 12.183036280 0.000000000 0.000000000 0.082081345 -0.002172340
-0.272603940 0.288616900 10.905321060 0.000000000 0.000000000 0.091698355
length of vectors
12.488212890 12.188057008 10.912545076 0.080132016 0.082110086 0.091698355
position of ions in fractional coordinates (direct lattice)
0.098508630 0.005227320 0.002580810
0.258085670 0.173351020 0.122371120
0.098046030 0.006387320 0.250317810
0.265980530 0.171851940 0.369628020
0.098508630 0.005227320 0.502580810
0.258085670 0.173351020 0.622371120
0.098046030 0.006387320 0.750317810
0.265980530 0.171851940 0.869628020
0.098508630 0.338560650 0.002580810
0.258085670 0.506684360 0.122371120
0.098046030 0.339720660 0.250317810
0.265980530 0.505185270 0.369628020
0.098508630 0.338560650 0.502580810
0.258085670 0.506684360 0.622371120
0.098046030 0.339720660 0.750317810
0.265980530 0.505185270 0.869628020
0.098508630 0.671893990 0.002580810
0.258085670 0.840017690 0.122371120
0.098046030 0.673053990 0.250317810
0.265980530 0.838518600 0.369628020
0.098508630 0.671893990 0.502580810
0.258085670 0.840017690 0.622371120
0.098046030 0.673053990 0.750317810
0.265980530 0.838518600 0.869628020
0.431841960 0.005227320 0.002580810
0.591419000 0.173351020 0.122371120
0.431379370 0.006387320 0.250317810
0.599313860 0.171851940 0.369628020
0.431841960 0.005227320 0.502580810
0.591419000 0.173351020 0.622371120
0.431379370 0.006387320 0.750317810
0.599313860 0.171851940 0.869628020
0.431841960 0.338560650 0.002580810
0.591419000 0.506684360 0.122371120
0.431379370 0.339720660 0.250317810
0.599313860 0.505185270 0.369628020
0.431841960 0.338560650 0.502580810
0.591419000 0.506684360 0.622371120
0.431379370 0.339720660 0.750317810
0.599313860 0.505185270 0.869628020
0.431841960 0.671893990 0.002580810
0.591419000 0.840017690 0.122371120
0.431379370 0.673053990 0.250317810
0.599313860 0.838518600 0.369628020
0.431841960 0.671893990 0.502580810
0.591419000 0.840017690 0.622371120
0.431379370 0.673053990 0.750317810
0.599313860 0.838518600 0.869628020
0.765175300 0.005227320 0.002580810
0.924752340 0.173351020 0.122371120
0.764712700 0.006387320 0.250317810
0.932647190 0.171851940 0.369628020
0.765175300 0.005227320 0.502580810
0.924752340 0.173351020 0.622371120
0.764712700 0.006387320 0.750317810
0.932647190 0.171851940 0.869628020
0.765175300 0.338560650 0.002580810
0.924752340 0.506684360 0.122371120
0.764712700 0.339720660 0.250317810
0.932647190 0.505185270 0.369628020
0.765175300 0.338560650 0.502580810
0.924752340 0.506684360 0.622371120
0.764712700 0.339720660 0.750317810
0.932647190 0.505185270 0.869628020
0.765175300 0.671893990 0.002580810
0.924752340 0.840017690 0.122371120
0.764712700 0.673053990 0.250317810
0.932647190 0.838518600 0.369628020
0.765175300 0.671893990 0.502580810
0.924752340 0.840017690 0.622371120
0.764712700 0.673053990 0.750317810
0.932647190 0.838518600 0.869628020
0.203666230 0.106251520 0.494762440
0.035501640 0.075105900 0.117178240
0.166958500 0.275251440 0.129019190
0.329679440 0.241126690 0.493852750
0.197544450 0.103199810 0.245117110
0.040040040 0.078328180 0.369341900
0.157507940 0.267194480 0.373695180
0.330692090 0.241374690 0.239703960
0.203666230 0.106251520 0.994762440
0.035501640 0.075105900 0.617178240
0.166958500 0.275251440 0.629019190
0.329679440 0.241126690 0.993852750
0.197544450 0.103199810 0.745117110
0.040040040 0.078328180 0.869341900
0.157507940 0.267194480 0.873695180
0.330692090 0.241374690 0.739703960
0.203666230 0.439584850 0.494762440
0.035501640 0.408439230 0.117178240
0.166958500 0.608584780 0.129019190
0.329679440 0.574460020 0.493852750
0.197544450 0.436533150 0.245117110
0.040040040 0.411661520 0.369341900
0.157507940 0.600527820 0.373695180
0.330692090 0.574708020 0.239703960
0.203666230 0.439584850 0.994762440
0.035501640 0.408439230 0.617178240
0.166958500 0.608584780 0.629019190
0.329679440 0.574460020 0.993852750
0.197544450 0.436533150 0.745117110
0.040040040 0.411661520 0.869341900
0.157507940 0.600527820 0.873695180
0.330692090 0.574708020 0.739703960
0.203666230 0.772918190 0.494762440
0.035501640 0.741772560 0.117178240
0.166958500 0.941918110 0.129019190
0.329679440 0.907793360 0.493852750
0.197544450 0.769866480 0.245117110
0.040040040 0.744994850 0.369341900
0.157507940 0.933861150 0.373695180
0.330692090 0.908041360 0.239703960
0.203666230 0.772918190 0.994762440
0.035501640 0.741772560 0.617178240
0.166958500 0.941918110 0.629019190
0.329679440 0.907793360 0.993852750
0.197544450 0.769866480 0.745117110
0.040040040 0.744994850 0.869341900
0.157507940 0.933861150 0.873695180
0.330692090 0.908041360 0.739703960
0.536999560 0.106251520 0.494762440
0.368834980 0.075105900 0.117178240
0.500291830 0.275251440 0.129019190
0.663012770 0.241126690 0.493852750
0.530877780 0.103199810 0.245117110
0.373373370 0.078328180 0.369341900
0.490841270 0.267194480 0.373695180
0.664025420 0.241374690 0.239703960
0.536999560 0.106251520 0.994762440
0.368834980 0.075105900 0.617178240
0.500291830 0.275251440 0.629019190
0.663012770 0.241126690 0.993852750
0.530877780 0.103199810 0.745117110
0.373373370 0.078328180 0.869341900
0.490841270 0.267194480 0.873695180
0.664025420 0.241374690 0.739703960
0.536999560 0.439584850 0.494762440
0.368834980 0.408439230 0.117178240
0.500291830 0.608584780 0.129019190
0.663012770 0.574460020 0.493852750
0.530877780 0.436533150 0.245117110
0.373373370 0.411661520 0.369341900
0.490841270 0.600527820 0.373695180
0.664025420 0.574708020 0.239703960
0.536999560 0.439584850 0.994762440
0.368834980 0.408439230 0.617178240
0.500291830 0.608584780 0.629019190
0.663012770 0.574460020 0.993852750
0.530877780 0.436533150 0.745117110
0.373373370 0.411661520 0.869341900
0.490841270 0.600527820 0.873695180
0.664025420 0.574708020 0.739703960
0.536999560 0.772918190 0.494762440
0.368834980 0.741772560 0.117178240
0.500291830 0.941918110 0.129019190
0.663012770 0.907793360 0.493852750
0.530877780 0.769866480 0.245117110
0.373373370 0.744994850 0.369341900
0.490841270 0.933861150 0.373695180
0.664025420 0.908041360 0.239703960
0.536999560 0.772918190 0.994762440
0.368834980 0.741772560 0.617178240
0.500291830 0.941918110 0.629019190
0.663012770 0.907793360 0.993852750
0.530877780 0.769866480 0.745117110
0.373373370 0.744994850 0.869341900
0.490841270 0.933861150 0.873695180
0.664025420 0.908041360 0.739703960
0.870332890 0.106251520 0.494762440
0.702168310 0.075105900 0.117178240
0.833625160 0.275251440 0.129019190
0.996346100 0.241126690 0.493852750
0.864211120 0.103199810 0.245117110
0.706706710 0.078328180 0.369341900
0.824174600 0.267194480 0.373695180
0.997358760 0.241374690 0.239703960
0.870332890 0.106251520 0.994762440
0.702168310 0.075105900 0.617178240
0.833625160 0.275251440 0.629019190
0.996346100 0.241126690 0.993852750
0.864211120 0.103199810 0.745117110
0.706706710 0.078328180 0.869341900
0.824174600 0.267194480 0.873695180
0.997358760 0.241374690 0.739703960
0.870332890 0.439584850 0.494762440
0.702168310 0.408439230 0.117178240
0.833625160 0.608584780 0.129019190
0.996346100 0.574460020 0.493852750
0.864211120 0.436533150 0.245117110
0.706706710 0.411661520 0.369341900
0.824174600 0.600527820 0.373695180
0.997358760 0.574708020 0.239703960
0.870332890 0.439584850 0.994762440
0.702168310 0.408439230 0.617178240
0.833625160 0.608584780 0.629019190
0.996346100 0.574460020 0.993852750
0.864211120 0.436533150 0.745117110
0.706706710 0.411661520 0.869341900
0.824174600 0.600527820 0.873695180
0.997358760 0.574708020 0.739703960
0.870332890 0.772918190 0.494762440
0.702168310 0.741772560 0.117178240
0.833625160 0.941918110 0.129019190
0.996346100 0.907793360 0.493852750
0.864211120 0.769866480 0.245117110
0.706706710 0.744994850 0.369341900
0.824174600 0.933861150 0.373695180
0.997358760 0.908041360 0.239703960
0.870332890 0.772918190 0.994762440
0.702168310 0.741772560 0.617178240
0.833625160 0.941918110 0.629019190
0.996346100 0.907793360 0.993852750
0.864211120 0.769866480 0.745117110
0.706706710 0.744994850 0.869341900
0.824174600 0.933861150 0.873695180
0.997358760 0.908041360 0.739703960
0.157115630 0.261216700 0.469852880
0.200676160 0.765988200 0.841374990
0.494508580 0.602344060 0.033291040
0.372386520 0.415487330 0.273081020
0.823782300 0.261216700 0.469852880
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040037754 0.001149569 0.000970413 0.500000000 0.000000000 0.000000000
0.000000000 0.041040672 -0.001086170 0.000000000 0.500000000 -0.000000000
0.000000000 0.000000000 0.045849177 0.000000000 0.000000000 0.500000000
Length of vectors
0.040066008 0.041055043 0.045849177
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 -0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040038 0.001150 0.000970 1.000000
0.000000 0.041041 -0.001086 1.000000
0.040038 0.042190 -0.000116 1.000000
0.000000 0.000000 0.045849 1.000000
0.040038 0.001150 0.046820 1.000000
0.000000 0.041041 0.044763 1.000000
0.040038 0.042190 0.045733 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 704
number of dos NEDOS = 301 number of ions NIONS = 221
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 64 NGY = 60 NGZ = 54
dimension x,y,z NGXF= 128 NGYF= 120 NGZF= 108
support grid NGXF= 128 NGYF= 120 NGZF= 108
ions per type = 72 144 5
NGX,Y,Z is equivalent to a cutoff of 8.52, 8.18, 8.23 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.04, 16.37, 16.45 a.u.
SYSTEM = SiO2 and 5 H atoms MD (nPT MLFF, continu
POSCAR = SiO2 and 5 H atoms MD (nPT MLFF, continu
Startparameter for this run:
NWRITE = -1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.37 19.88 17.80*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 10000 number of steps for IOM
NBLOCK = 1000; KBLOCK = 1 inner block; outer block
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 400.0 initial temperature
TEBEG = 400.0; TEEND = 400.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.356E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1157.0000 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; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 7.51 50.66
Fermi-wavevector in a.u.,A,eV,Ry = 1.451737 2.743385 28.674815 2.107539
Thomas-Fermi vector in A = 2.569199
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 125
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1659.18
direct lattice vectors reciprocal lattice vectors
12.488212890 0.000000000 0.000000000 0.080075509 0.002299138 0.001940826
-0.349800860 12.183036280 0.000000000 0.000000000 0.082081345 -0.002172340
-0.272603940 0.288616900 10.905321060 0.000000000 0.000000000 0.091698355
length of vectors
12.488212890 12.188057008 10.912545076 0.080132016 0.082110086 0.091698355
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04003775 0.00114957 0.00097041 0.125
0.00000000 0.04104067 -0.00108617 0.125
0.04003775 0.04219024 -0.00011576 0.125
0.00000000 0.00000000 0.04584918 0.125
0.04003775 0.00114957 0.04681959 0.125
0.00000000 0.04104067 0.04476301 0.125
0.04003775 0.04219024 0.04573342 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.50000000 0.50000000 -0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.09850863 0.00522732 0.00258081
0.25808567 0.17335102 0.12237112
0.09804603 0.00638732 0.25031781
0.26598053 0.17185194 0.36962802
0.09850863 0.00522732 0.50258081
0.25808567 0.17335102 0.62237112
0.09804603 0.00638732 0.75031781
0.26598053 0.17185194 0.86962802
0.09850863 0.33856065 0.00258081
0.25808567 0.50668436 0.12237112
0.09804603 0.33972066 0.25031781
0.26598053 0.50518527 0.36962802
0.09850863 0.33856065 0.50258081
0.25808567 0.50668436 0.62237112
0.09804603 0.33972066 0.75031781
0.26598053 0.50518527 0.86962802
0.09850863 0.67189399 0.00258081
0.25808567 0.84001769 0.12237112
0.09804603 0.67305399 0.25031781
0.26598053 0.83851860 0.36962802
0.09850863 0.67189399 0.50258081
0.25808567 0.84001769 0.62237112
0.09804603 0.67305399 0.75031781
0.26598053 0.83851860 0.86962802
0.43184196 0.00522732 0.00258081
0.59141900 0.17335102 0.12237112
0.43137937 0.00638732 0.25031781
0.59931386 0.17185194 0.36962802
0.43184196 0.00522732 0.50258081
0.59141900 0.17335102 0.62237112
0.43137937 0.00638732 0.75031781
0.59931386 0.17185194 0.86962802
0.43184196 0.33856065 0.00258081
0.59141900 0.50668436 0.12237112
0.43137937 0.33972066 0.25031781
0.59931386 0.50518527 0.36962802
0.43184196 0.33856065 0.50258081
0.59141900 0.50668436 0.62237112
0.43137937 0.33972066 0.75031781
0.59931386 0.50518527 0.86962802
0.43184196 0.67189399 0.00258081
0.59141900 0.84001769 0.12237112
0.43137937 0.67305399 0.25031781
0.59931386 0.83851860 0.36962802
0.43184196 0.67189399 0.50258081
0.59141900 0.84001769 0.62237112
0.43137937 0.67305399 0.75031781
0.59931386 0.83851860 0.86962802
0.76517530 0.00522732 0.00258081
0.92475234 0.17335102 0.12237112
0.76471270 0.00638732 0.25031781
0.93264719 0.17185194 0.36962802
0.76517530 0.00522732 0.50258081
0.92475234 0.17335102 0.62237112
0.76471270 0.00638732 0.75031781
0.93264719 0.17185194 0.86962802
0.76517530 0.33856065 0.00258081
0.92475234 0.50668436 0.12237112
0.76471270 0.33972066 0.25031781
0.93264719 0.50518527 0.36962802
0.76517530 0.33856065 0.50258081
0.92475234 0.50668436 0.62237112
0.76471270 0.33972066 0.75031781
0.93264719 0.50518527 0.86962802
0.76517530 0.67189399 0.00258081
0.92475234 0.84001769 0.12237112
0.76471270 0.67305399 0.25031781
0.93264719 0.83851860 0.36962802
0.76517530 0.67189399 0.50258081
0.92475234 0.84001769 0.62237112
0.76471270 0.67305399 0.75031781
0.93264719 0.83851860 0.86962802
0.20366623 0.10625152 0.49476244
0.03550164 0.07510590 0.11717824
0.16695850 0.27525144 0.12901919
0.32967944 0.24112669 0.49385275
0.19754445 0.10319981 0.24511711
0.04004004 0.07832818 0.36934190
0.15750794 0.26719448 0.37369518
0.33069209 0.24137469 0.23970396
0.20366623 0.10625152 0.99476244
0.03550164 0.07510590 0.61717824
0.16695850 0.27525144 0.62901919
0.32967944 0.24112669 0.99385275
0.19754445 0.10319981 0.74511711
0.04004004 0.07832818 0.86934190
0.15750794 0.26719448 0.87369518
0.33069209 0.24137469 0.73970396
0.20366623 0.43958485 0.49476244
0.03550164 0.40843923 0.11717824
0.16695850 0.60858478 0.12901919
0.32967944 0.57446002 0.49385275
0.19754445 0.43653315 0.24511711
0.04004004 0.41166152 0.36934190
0.15750794 0.60052782 0.37369518
0.33069209 0.57470802 0.23970396
0.20366623 0.43958485 0.99476244
0.03550164 0.40843923 0.61717824
0.16695850 0.60858478 0.62901919
0.32967944 0.57446002 0.99385275
0.19754445 0.43653315 0.74511711
0.04004004 0.41166152 0.86934190
0.15750794 0.60052782 0.87369518
0.33069209 0.57470802 0.73970396
0.20366623 0.77291819 0.49476244
0.03550164 0.74177256 0.11717824
0.16695850 0.94191811 0.12901919
0.32967944 0.90779336 0.49385275
0.19754445 0.76986648 0.24511711
0.04004004 0.74499485 0.36934190
0.15750794 0.93386115 0.37369518
0.33069209 0.90804136 0.23970396
0.20366623 0.77291819 0.99476244
0.03550164 0.74177256 0.61717824
0.16695850 0.94191811 0.62901919
0.32967944 0.90779336 0.99385275
0.19754445 0.76986648 0.74511711
0.04004004 0.74499485 0.86934190
0.15750794 0.93386115 0.87369518
0.33069209 0.90804136 0.73970396
0.53699956 0.10625152 0.49476244
0.36883498 0.07510590 0.11717824
0.50029183 0.27525144 0.12901919
0.66301277 0.24112669 0.49385275
0.53087778 0.10319981 0.24511711
0.37337337 0.07832818 0.36934190
0.49084127 0.26719448 0.37369518
0.66402542 0.24137469 0.23970396
0.53699956 0.10625152 0.99476244
0.36883498 0.07510590 0.61717824
0.50029183 0.27525144 0.62901919
0.66301277 0.24112669 0.99385275
0.53087778 0.10319981 0.74511711
0.37337337 0.07832818 0.86934190
0.49084127 0.26719448 0.87369518
0.66402542 0.24137469 0.73970396
0.53699956 0.43958485 0.49476244
0.36883498 0.40843923 0.11717824
0.50029183 0.60858478 0.12901919
0.66301277 0.57446002 0.49385275
0.53087778 0.43653315 0.24511711
0.37337337 0.41166152 0.36934190
0.49084127 0.60052782 0.37369518
0.66402542 0.57470802 0.23970396
0.53699956 0.43958485 0.99476244
0.36883498 0.40843923 0.61717824
0.50029183 0.60858478 0.62901919
0.66301277 0.57446002 0.99385275
0.53087778 0.43653315 0.74511711
0.37337337 0.41166152 0.86934190
0.49084127 0.60052782 0.87369518
0.66402542 0.57470802 0.73970396
0.53699956 0.77291819 0.49476244
0.36883498 0.74177256 0.11717824
0.50029183 0.94191811 0.12901919
0.66301277 0.90779336 0.49385275
0.53087778 0.76986648 0.24511711
0.37337337 0.74499485 0.36934190
0.49084127 0.93386115 0.37369518
0.66402542 0.90804136 0.23970396
0.53699956 0.77291819 0.99476244
0.36883498 0.74177256 0.61717824
0.50029183 0.94191811 0.62901919
0.66301277 0.90779336 0.99385275
0.53087778 0.76986648 0.74511711
0.37337337 0.74499485 0.86934190
0.49084127 0.93386115 0.87369518
0.66402542 0.90804136 0.73970396
0.87033289 0.10625152 0.49476244
0.70216831 0.07510590 0.11717824
0.83362516 0.27525144 0.12901919
0.99634610 0.24112669 0.49385275
0.86421112 0.10319981 0.24511711
0.70670671 0.07832818 0.36934190
0.82417460 0.26719448 0.37369518
0.99735876 0.24137469 0.23970396
0.87033289 0.10625152 0.99476244
0.70216831 0.07510590 0.61717824
0.83362516 0.27525144 0.62901919
0.99634610 0.24112669 0.99385275
0.86421112 0.10319981 0.74511711
0.70670671 0.07832818 0.86934190
0.82417460 0.26719448 0.87369518
0.99735876 0.24137469 0.73970396
0.87033289 0.43958485 0.49476244
0.70216831 0.40843923 0.11717824
0.83362516 0.60858478 0.12901919
0.99634610 0.57446002 0.49385275
0.86421112 0.43653315 0.24511711
0.70670671 0.41166152 0.36934190
0.82417460 0.60052782 0.37369518
0.99735876 0.57470802 0.23970396
0.87033289 0.43958485 0.99476244
0.70216831 0.40843923 0.61717824
0.83362516 0.60858478 0.62901919
0.99634610 0.57446002 0.99385275
0.86421112 0.43653315 0.74511711
0.70670671 0.41166152 0.86934190
0.82417460 0.60052782 0.87369518
0.99735876 0.57470802 0.73970396
0.87033289 0.77291819 0.49476244
0.70216831 0.74177256 0.11717824
0.83362516 0.94191811 0.12901919
0.99634610 0.90779336 0.49385275
0.86421112 0.76986648 0.24511711
0.70670671 0.74499485 0.36934190
0.82417460 0.93386115 0.37369518
0.99735876 0.90804136 0.23970396
0.87033289 0.77291819 0.99476244
0.70216831 0.74177256 0.61717824
0.83362516 0.94191811 0.62901919
0.99634610 0.90779336 0.99385275
0.86421112 0.76986648 0.74511711
0.70670671 0.74499485 0.86934190
0.82417460 0.93386115 0.87369518
0.99735876 0.90804136 0.73970396
0.15711563 0.26121670 0.46985288
0.20067616 0.76598820 0.84137499
0.49450858 0.60234406 0.03329104
0.37238652 0.41548733 0.27308102
0.82378230 0.26121670 0.46985288
position of ions in cartesian coordinates (Angst):
1.22766468 0.06442949 0.02814456
3.12903161 2.14726014 1.33449635
1.15394778 0.15006290 2.72979609
3.16074547 2.20035931 4.03091223
1.09136271 0.20873794 5.48080509
2.99272964 2.29156859 6.78715688
1.01764581 0.29437135 8.18245662
3.02444350 2.34466776 9.48357276
1.11106440 4.12544155 0.02814456
3.01243132 6.20827231 1.33449635
1.03734750 4.21107508 2.72979609
3.04414519 6.26137137 4.03091223
0.97476243 4.26975000 5.48080509
2.87612935 6.35258076 6.78715688
0.90104553 4.35538353 8.18245662
2.90784322 6.40567982 9.48357276
0.99446411 8.18645372 0.02814456
2.89583103 10.26928437 1.33449635
0.92074721 8.27208713 2.72979609
2.92754490 10.32238342 4.03091223
0.85816214 8.33076217 5.48080509
2.75952906 10.41359282 6.78715688
0.78444524 8.41639558 8.18245662
2.79124293 10.46669187 9.48357276
5.39040227 0.06442949 0.02814456
7.29176919 2.14726014 1.33449635
5.31668550 0.15006290 2.72979609
7.32348306 2.20035931 4.03091223
5.25410030 0.20873794 5.48080509
7.15546722 2.29156859 6.78715688
5.18038353 0.29437135 8.18245662
7.18718109 2.34466776 9.48357276
5.27380199 4.12544155 0.02814456
7.17516890 6.20827231 1.33449635
5.20008521 4.21107508 2.72979609
7.20688278 6.26137137 4.03091223
5.13750002 4.26975000 5.48080509
7.03886693 6.35258076 6.78715688
5.06378324 4.35538353 8.18245662
7.07058081 6.40567982 9.48357276
5.15720170 8.18645372 0.02814456
7.05856862 10.26928437 1.33449635
5.08348492 8.27208713 2.72979609
7.09028249 10.32238342 4.03091223
5.02089973 8.33076217 5.48080509
6.92226665 10.41359282 6.78715688
4.94718295 8.41639558 8.18245662
6.95398052 10.46669187 9.48357276
9.55313998 0.06442949 0.02814456
11.45450691 2.14726014 1.33449635
9.47942309 0.15006290 2.72979609
11.48622065 2.20035931 4.03091223
9.41683801 0.20873794 5.48080509
11.31820494 2.29156859 6.78715688
9.34312112 0.29437135 8.18245662
11.34991868 2.34466776 9.48357276
9.43653970 4.12544155 0.02814456
11.33790662 6.20827231 1.33449635
9.36282280 4.21107508 2.72979609
11.36962036 6.26137137 4.03091223
9.30023773 4.26975000 5.48080509
11.20160465 6.35258076 6.78715688
9.22652083 4.35538353 8.18245662
11.23331839 6.40567982 9.48357276
9.31993941 8.18645372 0.02814456
11.22130633 10.26928437 1.33449635
9.24622251 8.27208713 2.72979609
11.25302008 10.32238342 4.03091223
9.18363744 8.33076217 5.48080509
11.08500436 10.41359282 6.78715688
9.10992054 8.41639558 8.18245662
11.11671811 10.46669187 9.48357276
2.37138618 1.43726292 5.39554326
0.38513668 0.94883752 1.27786633
1.95355896 3.39063540 1.40699569
3.89813450 3.08018946 5.38562280
2.36405787 1.32803197 2.67308078
0.37194522 1.06087337 4.02779200
1.77165705 3.36309479 4.07526592
3.97997590 3.00985922 2.61404864
2.23508421 1.58157137 10.84820379
0.24883471 1.09314597 6.73052686
1.81725699 3.53494385 6.85965622
3.76183253 3.22449791 10.83828333
2.22775590 1.47234042 8.12574131
0.23564325 1.20518182 9.48045253
1.63535508 3.50740324 9.52792645
3.84367393 3.15416767 8.06670917
2.25478589 5.49827498 5.39554326
0.26853639 5.00984958 1.27786633
1.83695867 7.45164757 1.40699569
3.78153422 7.14120151 5.38562280
2.24745759 5.38904414 2.67308078
0.25534493 5.12188555 4.02779200
1.65505676 7.42410696 4.07526592
3.86337562 7.07087127 2.61404864
2.11848392 5.64258343 10.84820379
0.13223442 5.15415803 6.73052686
1.70065670 7.59595602 6.85965622
3.64523225 7.28550996 10.83828333
2.11115562 5.53335259 8.12574131
0.11904296 5.26619400 9.48045253
1.51875479 7.56841541 9.52792645
3.72707365 7.21517972 8.06670917
2.13818560 9.55928715 5.39554326
0.15193611 9.07086163 1.27786633
1.72035839 11.51265963 1.40699569
3.66493393 11.20221369 5.38562280
2.13085730 9.45005620 2.67308078
0.13874465 9.18289760 4.02779200
1.53845647 11.48511902 4.07526592
3.74677533 11.13188345 2.61404864
2.00188363 9.70359560 10.84820379
0.01563414 9.21517008 6.73052686
1.58405642 11.65696808 6.85965622
3.52863196 11.34652214 10.83828333
1.99455533 9.59436465 8.12574131
0.00244268 9.32720605 9.48045253
1.40215450 11.62942747 9.52792645
3.61047336 11.27619190 8.06670917
6.53412376 1.43726292 5.39554326
4.54787439 0.94883752 1.27786633
6.11629655 3.39063540 1.40699569
8.06087209 3.08018946 5.38562280
6.52679546 1.32803197 2.67308078
4.53468281 1.06087337 4.02779200
5.93439464 3.36309479 4.07526592
8.14271349 3.00985922 2.61404864
6.39782179 1.58157137 10.84820379
4.41157242 1.09314597 6.73052686
5.97999458 3.53494385 6.85965622
7.92457012 3.22449791 10.83828333
6.39049349 1.47234042 8.12574131
4.39838084 1.20518182 9.48045253
5.79809267 3.50740324 9.52792645
8.00641152 3.15416767 8.06670917
6.41752348 5.49827498 5.39554326
4.43127411 5.00984958 1.27786633
5.99969626 7.45164757 1.40699569
7.94427181 7.14120151 5.38562280
6.41019517 5.38904414 2.67308078
4.41808252 5.12188555 4.02779200
5.81779435 7.42410696 4.07526592
8.02611321 7.07087127 2.61404864
6.28122151 5.64258343 10.84820379
4.29497214 5.15415803 6.73052686
5.86339429 7.59595602 6.85965622
7.80796984 7.28550996 10.83828333
6.27389320 5.53335259 8.12574131
4.28178055 5.26619400 9.48045253
5.68149238 7.56841541 9.52792645
7.88981124 7.21517972 8.06670917
6.30092319 9.55928715 5.39554326
4.31467382 9.07086163 1.27786633
5.88309598 11.51265963 1.40699569
7.82767152 11.20221369 5.38562280
6.29359489 9.45005620 2.67308078
4.30148224 9.18289760 4.02779200
5.70119406 11.48511902 4.07526592
7.90951292 11.13188345 2.61404864
6.16462122 9.70359560 10.84820379
4.17837185 9.21517008 6.73052686
5.74679401 11.65696808 6.85965622
7.69136955 11.34652214 10.83828333
6.15729292 9.59436465 8.12574131
4.16518027 9.32720605 9.48045253
5.56489209 11.62942747 9.52792645
7.77321095 11.27619190 8.06670917
10.69686135 1.43726292 5.39554326
8.71061198 0.94883752 1.27786633
10.27903414 3.39063540 1.40699569
12.22360968 3.08018946 5.38562280
10.68953318 1.32803197 2.67308078
8.69742052 1.06087337 4.02779200
10.09713223 3.36309479 4.07526592
12.30545120 3.00985922 2.61404864
10.56055938 1.58157137 10.84820379
8.57431001 1.09314597 6.73052686
10.14273217 3.53494385 6.85965622
12.08730771 3.22449791 10.83828333
10.55323121 1.47234042 8.12574131
8.56111855 1.20518182 9.48045253
9.96083026 3.50740324 9.52792645
12.16914923 3.15416767 8.06670917
10.58026107 5.49827498 5.39554326
8.59401170 5.00984958 1.27786633
10.16243385 7.45164757 1.40699569
12.10700939 7.14120151 5.38562280
10.57293289 5.38904414 2.67308078
8.58082023 5.12188555 4.02779200
9.98053194 7.42410696 4.07526592
12.18885092 7.07087127 2.61404864
10.44395910 5.64258343 10.84820379
8.45770973 5.15415803 6.73052686
10.02613188 7.59595602 6.85965622
11.97070742 7.28550996 10.83828333
10.43663092 5.53335259 8.12574131
8.44451826 5.26619400 9.48045253
9.84422997 7.56841541 9.52792645
12.05254895 7.21517972 8.06670917
10.46366078 9.55928715 5.39554326
8.47741141 9.07086163 1.27786633
10.04583356 11.51265963 1.40699569
11.99040911 11.20221369 5.38562280
10.45633260 9.45005620 2.67308078
8.46421995 9.18289760 4.02779200
9.86393165 11.48511902 4.07526592
12.07225063 11.13188345 2.61404864
10.32735881 9.70359560 10.84820379
8.34110944 9.21517008 6.73052686
9.90953159 11.65696808 6.85965622
11.85410714 11.34652214 10.83828333
10.32003063 9.59436465 8.12574131
8.32791798 9.32720605 9.48045253
9.72762968 11.62942747 9.52792645
11.93594866 11.27619190 8.06670917
1.74263586 3.31802001 5.12389651
2.00878114 9.57489707 9.17546440
5.95575268 7.34798789 0.36304948
4.43066135 5.14071301 2.97803620
10.06811116 3.31802001 5.12389651
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 30141
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 30112
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 30136
k-point 4 : 0.5000 0.5000-0.0000 plane waves: 30124
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 30156
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 30156
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 30200
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 30142
maximum and minimum number of plane-waves per node : 30200 30112
maximum number of plane-waves: 30200
maximum index in each direction:
IXMAX= 20 IYMAX= 19 IZMAX= 17
IXMIN= -20 IYMIN= -20 IZMIN= -18
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 288270. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 153214. kBytes
fftplans : 2629. kBytes
grid : 11728. kBytes
one-center: 678. kBytes
wavefun : 90021. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 39 NGZ = 35
(NGX =128 NGY =120 NGZ =108)
gives a total of 55965 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1157.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 297 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.150
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) : 0.5706454E+04 (-0.5631470E+05)
number of electron 1157.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -13344.90335199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3535.03223606
PAW double counting = 56258.70838166 -55251.04505508
entropy T*S EENTRO = 0.01156659
eigenvalues EBANDS = 5144.80669798
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5706.45369712 eV
energy without entropy = 5706.44213054 energy(sigma->0) = 5706.44984159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13408
total energy-change (2. order) :-0.7162054E+04 (-0.7020472E+04)
number of electron 1157.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -13344.90335199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3535.03223606
PAW double counting = 56258.70838166 -55251.04505508
entropy T*S EENTRO = 0.01315904
eigenvalues EBANDS = -2017.24915987
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1455.60056828 eV
energy without entropy = -1455.61372731 energy(sigma->0) = -1455.60495462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13280
total energy-change (2. order) :-0.3328821E+03 (-0.3307842E+03)
number of electron 1157.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -13344.90335199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3535.03223606
PAW double counting = 56258.70838166 -55251.04505508
entropy T*S EENTRO = 0.01275140
eigenvalues EBANDS = -2350.13089292
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1788.48270896 eV
energy without entropy = -1788.49546036 energy(sigma->0) = -1788.48695943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) :-0.4265550E+01 (-0.4245703E+01)
number of electron 1157.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -13344.90335199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3535.03223606
PAW double counting = 56258.70838166 -55251.04505508
entropy T*S EENTRO = 0.01083793
eigenvalues EBANDS = -2354.39452959
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1792.74825911 eV
energy without entropy = -1792.75909704 energy(sigma->0) = -1792.75187175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12864
total energy-change (2. order) :-0.7820664E-01 (-0.7808212E-01)
number of electron 1157.0000910 magnetization
Broyden mixing:
rms(total) = 0.10608E+02 rms(broyden)= 0.10602E+02
rms(prec ) = 0.11883E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -13344.90335199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3535.03223606
PAW double counting = 56258.70838166 -55251.04505508
entropy T*S EENTRO = 0.01079591
eigenvalues EBANDS = -2354.47269422
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1792.82646574 eV
energy without entropy = -1792.83726166 energy(sigma->0) = -1792.83006438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12640
total energy-change (2. order) : 0.1620899E+03 (-0.7608281E+02)
number of electron 1157.0000841 magnetization
Broyden mixing:
rms(total) = 0.50023E+01 rms(broyden)= 0.49987E+01
rms(prec ) = 0.53008E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15215.90863884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3671.05422154
PAW double counting = 90960.44928479 -89991.87640602
entropy T*S EENTRO = -0.03390632
eigenvalues EBANDS = -418.26438679
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1630.73660975 eV
energy without entropy = -1630.70270343 energy(sigma->0) = -1630.72530764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14528
total energy-change (2. order) : 0.1681947E+01 (-0.1253882E+02)
number of electron 1157.0000831 magnetization
Broyden mixing:
rms(total) = 0.23459E+01 rms(broyden)= 0.23439E+01
rms(prec ) = 0.26947E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15480.36274001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3693.59748431
PAW double counting = 125957.32174052 -124990.40750116
entropy T*S EENTRO = 0.00256030
eigenvalues EBANDS = -173.04942819
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1629.05466234 eV
energy without entropy = -1629.05722264 energy(sigma->0) = -1629.05551577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14688
total energy-change (2. order) : 0.2104902E+01 (-0.5250934E+01)
number of electron 1157.0000839 magnetization
Broyden mixing:
rms(total) = 0.14393E+01 rms(broyden)= 0.14366E+01
rms(prec ) = 0.18351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15533.27747749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3699.67438068
PAW double counting = 143046.88442752 -142080.08212528
entropy T*S EENTRO = -0.03315542
eigenvalues EBANDS = -123.95903182
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1626.94975991 eV
energy without entropy = -1626.91660449 energy(sigma->0) = -1626.93870810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14848
total energy-change (2. order) : 0.4421743E+00 (-0.3637025E+01)
number of electron 1157.0000832 magnetization
Broyden mixing:
rms(total) = 0.95285E+00 rms(broyden)= 0.94954E+00
rms(prec ) = 0.13676E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15545.12386252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3702.35134913
PAW double counting = 153529.83153368 -152563.07124465
entropy T*S EENTRO = -0.01075458
eigenvalues EBANDS = -114.32782854
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1626.50758556 eV
energy without entropy = -1626.49683099 energy(sigma->0) = -1626.50400070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15072
total energy-change (2. order) : 0.6712801E+00 (-0.1815929E+01)
number of electron 1157.0000841 magnetization
Broyden mixing:
rms(total) = 0.85533E+00 rms(broyden)= 0.85185E+00
rms(prec ) = 0.12459E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15559.43746731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3704.24377444
PAW double counting = 157080.28072639 -156113.87483774
entropy T*S EENTRO = 0.02458150
eigenvalues EBANDS = -100.91630462
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.83630542 eV
energy without entropy = -1625.86088693 energy(sigma->0) = -1625.84449926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14048
total energy-change (2. order) : 0.2407903E+00 (-0.6269901E+00)
number of electron 1157.0000840 magnetization
Broyden mixing:
rms(total) = 0.65091E+00 rms(broyden)= 0.64885E+00
rms(prec ) = 0.94719E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15566.63016054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3704.97815050
PAW double counting = 157405.06239231 -156438.84767435
entropy T*S EENTRO = -0.07902506
eigenvalues EBANDS = -93.92241992
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.59551515 eV
energy without entropy = -1625.51649009 energy(sigma->0) = -1625.56917347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14560
total energy-change (2. order) :-0.6455998E-02 (-0.7074896E+00)
number of electron 1157.0000835 magnetization
Broyden mixing:
rms(total) = 0.66434E+00 rms(broyden)= 0.66149E+00
rms(prec ) = 0.99680E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15576.28159636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3705.84947979
PAW double counting = 156725.44970322 -155759.52745558
entropy T*S EENTRO = -0.02337379
eigenvalues EBANDS = -84.91195033
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.60197115 eV
energy without entropy = -1625.57859737 energy(sigma->0) = -1625.59417989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14624
total energy-change (2. order) : 0.2731746E+00 (-0.2309117E+00)
number of electron 1157.0000835 magnetization
Broyden mixing:
rms(total) = 0.30165E+00 rms(broyden)= 0.29971E+00
rms(prec ) = 0.42413E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15578.75116430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.05736454
PAW double counting = 156243.82026142 -155277.97902122
entropy T*S EENTRO = -0.08839664
eigenvalues EBANDS = -82.23106224
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.32879654 eV
energy without entropy = -1625.24039990 energy(sigma->0) = -1625.29933099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15296
total energy-change (2. order) :-0.2975019E+00 (-0.4084196E+00)
number of electron 1157.0000841 magnetization
Broyden mixing:
rms(total) = 0.67753E+00 rms(broyden)= 0.67562E+00
rms(prec ) = 0.10334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15584.32146264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.52114488
PAW double counting = 154938.62832079 -153972.97126908
entropy T*S EENTRO = -0.04982125
eigenvalues EBANDS = -77.27643300
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.62629840 eV
energy without entropy = -1625.57647715 energy(sigma->0) = -1625.60969132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15168
total energy-change (2. order) : 0.3056880E+00 (-0.3283427E+00)
number of electron 1157.0000838 magnetization
Broyden mixing:
rms(total) = 0.22879E+00 rms(broyden)= 0.22497E+00
rms(prec ) = 0.33427E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15584.74959644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.62892578
PAW double counting = 155004.50728350 -154038.85549843
entropy T*S EENTRO = -0.09623079
eigenvalues EBANDS = -76.59871598
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.32061044 eV
energy without entropy = -1625.22437966 energy(sigma->0) = -1625.28853352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) :-0.1476912E-01 (-0.1434811E-01)
number of electron 1157.0000837 magnetization
Broyden mixing:
rms(total) = 0.26591E+00 rms(broyden)= 0.26539E+00
rms(prec ) = 0.39930E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15584.83379875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.63290092
PAW double counting = 154913.12776697 -153947.47494736
entropy T*S EENTRO = -0.09060915
eigenvalues EBANDS = -76.53991409
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.33537957 eV
energy without entropy = -1625.24477041 energy(sigma->0) = -1625.30517652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14912
total energy-change (2. order) : 0.3691073E-01 (-0.3132003E-01)
number of electron 1157.0000838 magnetization
Broyden mixing:
rms(total) = 0.36608E-01 rms(broyden)= 0.33187E-01
rms(prec ) = 0.48957E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15585.22120633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.66595940
PAW double counting = 154803.53675963 -153837.87570332
entropy T*S EENTRO = -0.10834889
eigenvalues EBANDS = -76.13915124
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.29846884 eV
energy without entropy = -1625.19011995 energy(sigma->0) = -1625.26235254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12928
total energy-change (2. order) :-0.1564761E-02 (-0.2554467E-02)
number of electron 1157.0000837 magnetization
Broyden mixing:
rms(total) = 0.43266E-01 rms(broyden)= 0.43225E-01
rms(prec ) = 0.64945E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15585.10712535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.65786288
PAW double counting = 154752.33768652 -153786.65429151
entropy T*S EENTRO = -0.10787204
eigenvalues EBANDS = -76.26951600
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.30003360 eV
energy without entropy = -1625.19216156 energy(sigma->0) = -1625.26407625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12960
total energy-change (2. order) : 0.3179336E-03 (-0.2421013E-02)
number of electron 1157.0000838 magnetization
Broyden mixing:
rms(total) = 0.35473E-01 rms(broyden)= 0.35176E-01
rms(prec ) = 0.53150E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15585.24609372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.66542602
PAW double counting = 154701.96713570 -153736.26811503
entropy T*S EENTRO = -0.10904478
eigenvalues EBANDS = -76.15224576
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.29971566 eV
energy without entropy = -1625.19067089 energy(sigma->0) = -1625.26336741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14976
total energy-change (2. order) : 0.5692855E-03 (-0.6695648E-03)
number of electron 1157.0000838 magnetization
Broyden mixing:
rms(total) = 0.78139E-02 rms(broyden)= 0.76118E-02
rms(prec ) = 0.11368E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15585.21131795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.66306927
PAW double counting = 154720.84404590 -153755.13055044
entropy T*S EENTRO = -0.10882792
eigenvalues EBANDS = -76.19878715
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.29914638 eV
energy without entropy = -1625.19031846 energy(sigma->0) = -1625.26287041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12544
total energy-change (2. order) : 0.7082694E-05 (-0.2531641E-04)
number of electron 1157.0000838 magnetization
Broyden mixing:
rms(total) = 0.51007E-02 rms(broyden)= 0.50867E-02
rms(prec ) = 0.73575E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15585.24748079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.66517871
PAW double counting = 154712.91995434 -153747.20407640
entropy T*S EENTRO = -0.10892419
eigenvalues EBANDS = -76.16701287
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.29913930 eV
energy without entropy = -1625.19021511 energy(sigma->0) = -1625.26283123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8384
total energy-change (2. order) :-0.6064147E-05 (-0.3667997E-05)
number of electron 1157.0000838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2756.56690514
Ewald energy TEWEN = -63121.75080413
-Hartree energ DENC = -15585.23560366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3706.66438094
PAW double counting = 154713.86541645 -153748.14874851
entropy T*S EENTRO = -0.10889172
eigenvalues EBANDS = -76.17892077
atomic energy EATOM = 69729.02712089
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1625.29914536 eV
energy without entropy = -1625.19025364 energy(sigma->0) = -1625.26284812
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -80.8400 2 -81.1028 3 -80.7895 4 -81.5353 5 -80.9781
6 -81.1237 7 -80.7420 8 -81.0507 9 -80.7951 10 -81.1632
11 -80.9869 12 -81.5705 13 -80.6330 14 -81.0806 15 -80.5520
16 -81.0654 17 -80.8628 18 -80.6999 19 -80.7300 20 -80.9489
21 -80.8836 22 -80.9013 23 -81.0465 24 -80.6628 25 -80.8419
26 -81.1204 27 -80.7742 28 -81.2617 29 -80.9051 30 -81.0898
31 -80.7676 32 -81.0935 33 -80.7611 34 -81.4639 35 -80.8863
36 -81.2713 37 -80.9867 38 -81.0263 39 -80.6501 40 -81.0683
41 -80.4972 42 -81.0653 43 -80.8133 44 -81.1436 45 -80.8007
46 -81.0308 47 -80.4898 48 -81.0756 49 -80.8786 50 -81.1254
51 -80.8344 52 -81.5340 53 -80.9669 54 -81.0980 55 -80.7484
56 -81.0514 57 -80.8231 58 -81.1322 59 -80.9502 60 -81.2429
61 -80.6356 62 -81.0712 63 -80.5662 64 -81.1054 65 -80.9302
66 -81.0643 67 -80.8275 68 -81.1430 69 -80.9037 70 -81.0925
71 -80.7441 72 -81.1496 73 -67.0852 74 -66.1758 75 -66.7038
76 -66.7662 77 -67.1214 78 -66.5164 79 -67.9791 80 -66.8824
81 -66.7145 82 -66.2179 83 -66.4436 84 -66.3653 85 -66.9340
86 -66.2841 87 -66.1232 88 -66.5952 89 -66.9367 90 -66.2239
91 -66.6949 92 -66.5431 93 -67.3530 94 -66.6472 95 -66.3348
96 -67.0261 97 -66.7304 98 -66.1346 99 -66.7738 100 -66.3350
101 -66.8993 102 -66.2766 103 -66.4294 104 -66.5801 105 -66.5811
106 -66.1006 107 -66.5925 108 -66.3814 109 -66.7765 110 -66.3161
111 -66.2769 112 -66.5947 113 -66.4051 114 -66.2245 115 -66.7389
116 -66.2887 117 -68.2985 118 -66.5004 119 -66.2157 120 -66.7291
121 -66.8382 122 -66.1568 123 -66.7729 124 -66.5108 125 -67.0620
126 -66.4212 127 -66.5793 128 -66.8255 129 -66.7589 130 -66.2093
131 -66.7252 132 -66.4130 133 -66.9691 134 -66.2949 135 -66.2372
136 -66.5997 137 -66.8730 138 -66.2140 139 -68.2504 140 -66.4579
141 -67.2726 142 -68.2747 143 -66.3562 144 -66.8609 145 -66.8999
146 -66.1268 147 -66.5619 148 -66.5824 149 -66.8848 150 -66.1917
151 -65.9007 152 -66.5879 153 -66.7317 154 -66.1943 155 -66.6910
156 -66.4477 157 -67.0484 158 -66.2922 159 -66.3022 160 -66.6980
161 -66.6982 162 -66.0821 163 -66.7027 164 -66.4070 165 -66.8667
166 -66.1280 167 -66.2417 168 -66.6378 169 -67.0589 170 -66.1944
171 -66.7134 172 -66.6940 173 -67.1541 174 -66.4865 175 -67.9547
176 -66.9165 177 -66.7460 178 -66.1910 179 -66.4427 180 -66.3837
181 -66.9396 182 -66.3093 183 -66.1484 184 -66.5654 185 -66.8191
186 -66.2452 187 -66.7699 188 -66.4774 189 -67.1544 190 -66.5991
191 -66.3486 192 -66.7337 193 -66.7624 194 -66.1149 195 -66.7098
196 -66.4499 197 -66.9117 198 -66.2996 199 -66.2948 200 -66.6767
201 -66.7915 202 -66.2275 203 -66.7329 204 -66.4675 205 -67.0039
206 -66.3727 207 -66.3523 208 -66.6719 209 -66.7833 210 -66.1389
211 -66.7426 212 -66.4152 213 -66.9991 214 -66.3182 215 -66.2735
216 -66.7006 217 -32.6095 218 -33.1620 219 -33.3878 220 -33.4319
221 -32.6453
E-fermi : 13.3252 XC(G=0): -12.3796 alpha+bet :-16.9904
Fermi energy: 13.3251659726
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -14.4862 2.00000
3 -14.3839 2.00000
4 -14.2326 2.00000
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203 0.0217 2.00000
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205 0.2027 2.00000
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208 0.3347 2.00000
209 0.3563 2.00000
210 0.3627 2.00000
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213 0.4854 2.00000
214 0.4956 2.00000
215 0.5031 2.00000
216 0.5262 2.00000
217 0.5418 2.00000
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220 0.5753 2.00000
221 0.5866 2.00000
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226 0.6703 2.00000
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230 0.7048 2.00000
231 0.7271 2.00000
232 0.7386 2.00000
233 0.7677 2.00000
234 0.7764 2.00000
235 0.7992 2.00000
236 0.8118 2.00000
237 0.8786 2.00000
238 0.9319 2.00000
239 0.9922 2.00000
240 1.0687 2.00000
241 1.1653 2.00000
242 1.1998 2.00000
243 1.2247 2.00000
244 1.2608 2.00000
245 1.3392 2.00000
246 1.3846 2.00000
247 1.4115 2.00000
248 1.4653 2.00000
249 1.5049 2.00000
250 1.5393 2.00000
251 1.5955 2.00000
252 1.6020 2.00000
253 1.6349 2.00000
254 1.6723 2.00000
255 1.6952 2.00000
256 1.6971 2.00000
257 1.7134 2.00000
258 1.7319 2.00000
259 1.7515 2.00000
260 1.7604 2.00000
261 1.7776 2.00000
262 1.7944 2.00000
263 1.8023 2.00000
264 1.8331 2.00000
265 1.8541 2.00000
266 1.8711 2.00000
267 1.8876 2.00000
268 1.9113 2.00000
269 1.9441 2.00000
270 1.9535 2.00000
271 1.9663 2.00000
272 1.9790 2.00000
273 2.0052 2.00000
274 2.0191 2.00000
275 2.0312 2.00000
276 2.0468 2.00000
277 2.0778 2.00000
278 2.0926 2.00000
279 2.1024 2.00000
280 2.1101 2.00000
281 2.1158 2.00000
282 2.1291 2.00000
283 2.1759 2.00000
284 2.2220 2.00000
285 2.2446 2.00000
286 2.2720 2.00000
287 2.2925 2.00000
288 2.3143 2.00000
289 2.3349 2.00000
290 2.3601 2.00000
291 2.3800 2.00000
292 2.3914 2.00000
293 2.4007 2.00000
294 2.4032 2.00000
295 2.4251 2.00000
296 2.4789 2.00000
297 2.5111 2.00000
298 2.5403 2.00000
299 2.5551 2.00000
300 2.5690 2.00000
301 2.6074 2.00000
302 2.6594 2.00000
303 2.6747 2.00000
304 2.6953 2.00000
305 2.6972 2.00000
306 2.7133 2.00000
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308 2.7575 2.00000
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310 2.7872 2.00000
311 2.8022 2.00000
312 2.8213 2.00000
313 2.8382 2.00000
314 2.8717 2.00000
315 2.9040 2.00000
316 2.9175 2.00000
317 2.9393 2.00000
318 2.9565 2.00000
319 3.0014 2.00000
320 3.0410 2.00000
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322 3.1268 2.00000
323 3.1352 2.00000
324 3.1782 2.00000
325 3.2180 2.00000
326 3.2460 2.00000
327 3.2509 2.00000
328 3.2972 2.00000
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333 3.3867 2.00000
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335 3.4061 2.00000
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340 3.4593 2.00000
341 3.4679 2.00000
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345 3.5552 2.00000
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350 3.6336 2.00000
351 3.6485 2.00000
352 3.6714 2.00000
353 3.6774 2.00000
354 3.6987 2.00000
355 3.7309 2.00000
356 3.7648 2.00000
357 3.7937 2.00000
358 3.8347 2.00000
359 3.8640 2.00000
360 3.8669 2.00000
361 3.8919 2.00000
362 3.9014 2.00000
363 3.9246 2.00000
364 3.9348 2.00000
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366 3.9840 2.00000
367 4.0250 2.00000
368 4.0354 2.00000
369 4.0517 2.00000
370 4.0649 2.00000
371 4.0826 2.00000
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376 4.1457 2.00000
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379 4.2131 2.00000
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386 4.3052 2.00000
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393 4.4478 2.00000
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403 4.5955 2.00000
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406 4.6443 2.00000
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411 4.7680 2.00000
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577 13.0426 2.06259
578 13.1578 1.99771
579 13.2490 1.59546
580 13.3057 1.16405
581 13.3902 0.48052
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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
18.039 25.168 -0.001 0.001 0.005 -0.001 0.001 0.009
25.168 35.117 -0.001 0.001 0.007 -0.002 0.001 0.013
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0.009 0.013 0.001 0.000 7.620 0.002 0.000 14.209
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 114.3390962 168.3413590 71.1263876 81.5429693 -44.7647360 57.9576469
in kB 110.4106713 162.5575421 68.6826506 78.7413429 -43.2267240 55.9663572
external PRESSURE = 113.8836213 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.32 kB
total pressure = 121.21 kB
Total+kin. 116.922 169.145 77.552 79.066 -43.068 56.019
energy-cutoff : 400.00
volume of cell : 1659.18
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22766 0.06443 0.02814 0.024879 0.325997 -1.356377
3.12903 2.14726 1.33450 2.095876 -0.156776 -1.319387
1.15395 0.15006 2.72980 -0.616589 -0.474639 -0.601560
3.16075 2.20036 4.03091 1.703025 -0.819012 -0.544634
1.09136 0.20874 5.48081 -0.168737 0.028911 -1.239361
2.99273 2.29157 6.78716 2.023030 0.023159 -0.283207
1.01765 0.29437 8.18246 -0.621121 -0.072483 -0.240418
3.02444 2.34467 9.48357 0.250415 0.644371 0.140095
1.11106 4.12544 0.02814 0.016793 0.253663 -1.534535
3.01243 6.20827 1.33450 1.942959 0.031444 -1.719356
1.03735 4.21108 2.72980 -1.288842 0.263974 -1.724832
3.04415 6.26137 4.03091 -1.294167 2.099925 0.951162
0.97476 4.26975 5.48081 -5.791734 7.427000 3.409216
2.87613 6.35258 6.78716 2.244448 -0.206493 -0.646716
0.90105 4.35538 8.18246 -0.477703 -0.425037 -0.321792
2.90784 6.40568 9.48357 0.620556 0.345562 0.167619
0.99446 8.18645 0.02814 0.137692 0.635663 -0.937590
2.89583 10.26928 1.33450 1.739508 -0.269281 -0.977473
0.92075 8.27209 2.72980 -0.521352 0.121496 -0.485680
2.92754 10.32238 4.03091 0.204430 0.306003 0.135256
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2.75953 10.41359 6.78716 2.485844 0.130702 -2.073962
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2.79124 10.46669 9.48357 7.526379 8.381146 4.586356
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7.05857 10.26928 1.33450 2.072310 0.000960 -1.136736
5.08348 8.27209 2.72980 -1.077275 0.681794 0.619563
7.09028 10.32238 4.03091 0.309110 0.508887 0.241745
5.02090 8.33076 5.48081 0.031344 0.510538 -1.104439
6.92227 10.41359 6.78716 2.078903 -0.230911 -0.884062
4.94718 8.41640 8.18246 -0.384743 -0.372206 -0.122544
6.95398 10.46669 9.48357 0.222693 0.429555 0.138403
9.55314 0.06443 0.02814 -0.088529 0.397767 -1.410262
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11.34992 2.34467 9.48357 0.302080 0.661681 0.074336
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11.33791 6.20827 1.33450 2.191569 -0.093376 -1.143280
9.36282 4.21108 2.72980 -1.209461 0.365109 -1.688315
11.36962 6.26137 4.03091 0.221596 0.833444 0.275341
9.30024 4.26975 5.48081 -5.788523 7.442302 3.342357
11.20160 6.35258 6.78716 2.109378 -0.221309 -0.868969
9.22652 4.35538 8.18246 -0.461387 -0.390295 -0.366255
11.23332 6.40568 9.48357 0.336353 0.400962 0.105767
9.31994 8.18645 0.02814 0.010407 0.496358 -1.435558
11.22131 10.26928 1.33450 2.246669 -0.158801 -0.998955
9.24622 8.27209 2.72980 -0.558795 -0.033356 -0.373278
11.25302 10.32238 4.03091 0.417602 0.454720 0.141213
9.18364 8.33076 5.48081 -0.114649 0.424811 -1.240128
11.08500 10.41359 6.78716 2.104023 -0.136984 -0.970881
9.10992 8.41640 8.18246 -0.794031 -0.228566 -0.412060
11.11672 10.46669 9.48357 0.218437 0.653421 0.201138
2.37139 1.43726 5.39554 -0.479127 -0.570729 0.177547
0.38514 0.94884 1.27787 -0.015923 -0.141184 1.142560
1.95356 3.39064 1.40700 -1.141088 0.027878 -1.711711
3.89813 3.08019 5.38562 -0.882263 -0.177263 0.012478
2.36406 1.32803 2.67308 1.960501 1.536648 0.792125
0.37195 1.06087 4.02779 -0.930722 -0.556546 0.339368
1.77166 3.36309 4.07527 2.294586 -0.542657 -10.017719
3.97998 3.00986 2.61405 -1.397205 -1.090262 1.694369
2.23508 1.58157 10.84820 -0.574391 -0.687954 0.530274
0.24883 1.09315 6.73053 0.027385 -0.190721 0.903321
1.81726 3.53494 6.85966 -0.866612 0.105423 2.006824
3.76183 3.22450 10.83828 -0.692473 -0.249742 0.586388
2.22776 1.47234 8.12574 1.975080 1.308915 0.485884
0.23564 1.20518 9.48045 -0.957810 -0.738069 0.290616
1.63536 3.50740 9.52793 0.849500 0.758786 0.088477
3.84367 3.15417 8.06671 -1.195694 -1.064821 1.236876
2.25479 5.49827 5.39554 -0.248105 -0.439683 -0.022982
0.26854 5.00985 1.27787 0.080967 -0.217958 1.180979
1.83696 7.45165 1.40700 -1.162999 -0.179617 -1.374709
3.78153 7.14120 5.38562 -0.730078 -0.390979 0.212106
2.24746 5.38904 2.67308 2.180942 1.341366 0.998859
0.25534 5.12189 4.02779 -0.524890 -1.188913 0.264124
1.65506 7.42411 4.07527 0.921765 0.574849 -0.174942
3.86338 7.07087 2.61405 -1.276120 -1.241407 1.433491
2.11848 5.64258 10.84820 -0.614906 -0.612659 0.564562
0.13223 5.15416 6.73053 0.042437 -0.193409 0.947662
1.70066 7.59596 6.85966 -1.231371 0.078719 -1.373552
3.64523 7.28551 10.83828 -1.300669 -0.326741 0.718910
2.11116 5.53335 8.12574 1.989287 1.552301 0.512207
0.11904 5.26619 9.48045 -0.945592 -0.691748 0.320454
1.51875 7.56842 9.52793 0.770879 0.858890 -0.342819
3.72707 7.21518 8.06671 -1.468699 -1.014009 1.258737
2.13819 9.55929 5.39554 -0.565940 -0.726700 -0.158093
0.15194 9.07086 1.27787 -0.075365 -0.260186 1.051575
1.72036 11.51266 1.40700 -1.391787 0.342234 -1.393305
3.66493 11.20221 5.38562 -0.638240 -0.070893 0.462503
2.13086 9.45006 2.67308 1.957795 1.364454 0.937421
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1.53846 11.48512 4.07527 0.720040 0.980650 -0.087724
3.74678 11.13188 2.61405 -1.192529 -0.931785 1.374402
2.00188 9.70360 10.84820 -0.898196 -0.621053 4.152095
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3.52863 11.34652 10.83828 -0.620601 -0.102694 0.525771
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6.39782 1.58157 10.84820 -0.552931 -0.653497 0.522549
4.41157 1.09315 6.73053 -0.006440 -0.169704 0.961877
5.97999 3.53494 6.85966 -1.230381 -0.003481 -1.592445
7.92457 3.22450 10.83828 -0.739656 -0.166911 0.564163
6.39049 1.47234 8.12574 1.960891 1.374131 0.508148
4.39838 1.20518 9.48045 -0.887913 -0.758717 0.261420
5.79809 3.50740 9.52793 0.903945 0.745708 -0.115293
8.00641 3.15417 8.06671 -1.395994 -1.075670 1.284913
6.41752 5.49827 5.39554 -0.513681 -0.670132 0.157419
4.43127 5.00985 1.27787 -0.088737 -0.035369 -1.965768
5.99970 7.45165 1.40700 0.161718 0.008523 9.699849
7.94427 7.14120 5.38562 -0.651182 -0.194888 0.376155
6.41020 5.38904 2.67308 2.322317 1.599092 0.694482
4.41808 5.12189 4.02779 -1.606042 0.204722 8.922020
5.81779 7.42411 4.07527 0.830143 0.562547 0.120525
8.02611 7.07087 2.61405 -1.430565 -1.049670 1.174119
6.28122 5.64258 10.84820 -0.398811 -0.509874 0.796119
4.29497 5.15416 6.73053 -0.016209 -0.211668 1.236784
5.86339 7.59596 6.85966 -1.163292 -0.030877 -1.799177
7.80797 7.28551 10.83828 -0.742114 -0.156259 0.745964
6.27389 5.53335 8.12574 2.037489 1.302296 0.507190
4.28178 5.26619 9.48045 -0.887180 -0.769721 0.099521
5.68149 7.56842 9.52793 1.292670 0.152372 -3.818366
7.88981 7.21518 8.06671 -1.139971 -0.964534 1.313700
6.30092 9.55929 5.39554 -0.493207 -0.579791 0.411351
4.31467 9.07086 1.27787 0.713602 -0.829786 1.104343
5.88310 11.51266 1.40700 -1.185809 0.053201 -1.432342
7.82767 11.20221 5.38562 -0.633512 -0.101168 0.448816
6.29359 9.45006 2.67308 2.033210 1.349588 0.408690
4.30148 9.18290 4.02779 -0.741822 -0.909579 0.262384
5.70119 11.48512 4.07527 0.877118 0.788656 -0.147673
7.90951 11.13188 2.61405 -1.231235 -0.969104 1.348203
6.16462 9.70360 10.84820 -0.372777 -0.255757 0.783309
4.17837 9.21517 6.73053 0.125189 -0.310892 1.070779
5.74679 11.65697 6.85966 -1.241272 0.085134 -1.498422
7.69137 11.34652 10.83828 -0.607323 -0.108335 0.512537
6.15729 9.59436 8.12574 2.090391 1.568046 0.489314
4.16518 9.32721 9.48045 -0.409972 -0.917073 0.055200
5.56489 11.62943 9.52793 0.875927 0.773292 -0.154483
7.77321 11.27619 8.06671 -1.211927 -0.951353 1.299944
10.69686 1.43726 5.39554 -0.532348 -0.719389 0.153871
8.71061 0.94884 1.27787 0.056406 -0.200159 1.123034
10.27903 3.39064 1.40700 -1.140900 0.010020 -1.711293
12.22361 3.08019 5.38562 -1.519149 -0.315859 -0.056096
10.68953 1.32803 2.67308 1.978931 1.479867 0.773605
8.69742 1.06087 4.02779 -0.834198 -0.638454 0.301665
10.09713 3.36309 4.07527 2.174012 -0.548504 -9.852753
12.30545 3.00986 2.61405 -1.321927 -0.930710 1.783583
10.56056 1.58157 10.84820 -0.591064 -0.709994 0.547973
8.57431 1.09315 6.73053 0.080918 -0.223761 0.949672
10.14273 3.53494 6.85966 -0.890425 0.113575 2.027141
12.08731 3.22450 10.83828 -0.718504 -0.162402 0.595327
10.55323 1.47234 8.12574 1.958626 1.275768 0.504672
8.56112 1.20518 9.48045 -0.905545 -0.762049 0.298890
9.96083 3.50740 9.52793 0.825001 0.769559 0.100168
12.16915 3.15417 8.06671 -1.309346 -1.051633 1.254002
10.58026 5.49827 5.39554 -0.397431 -0.403343 0.160747
8.59401 5.00985 1.27787 -0.008359 -0.177679 1.133986
10.16243 7.45165 1.40700 -1.226829 -0.007104 -1.444441
12.10701 7.14120 5.38562 -0.649556 -0.168540 0.434761
10.57293 5.38904 2.67308 1.989894 1.305435 0.782388
8.58082 5.12189 4.02779 -0.560878 -1.128399 0.246961
9.98053 7.42411 4.07527 0.830121 0.716644 -0.181889
12.18885 7.07087 2.61405 -1.302780 -1.098319 1.372908
10.44396 5.64258 10.84820 -0.540387 -0.573340 0.564337
8.45771 5.15416 6.73053 0.005167 -0.200823 0.970791
10.02613 7.59596 6.85966 -1.172941 0.020869 -1.528170
11.97071 7.28551 10.83828 -0.658438 -0.124397 0.477095
10.43663 5.53335 8.12574 2.061755 1.574562 0.542297
8.44452 5.26619 9.48045 -0.949951 -0.700480 0.368921
9.84423 7.56842 9.52793 0.833936 0.765435 -0.083874
12.05255 7.21518 8.06671 -1.201773 -0.911974 1.327503
10.46366 9.55929 5.39554 -0.556504 -0.647992 0.457319
8.47741 9.07086 1.27787 0.039565 -0.298675 1.074540
10.04583 11.51266 1.40700 -1.210056 0.058081 -1.443898
11.99041 11.20221 5.38562 -0.689331 -0.112458 0.477791
10.45633 9.45006 2.67308 1.946404 1.385660 0.558961
8.46422 9.18290 4.02779 -0.889933 -0.783487 0.254303
9.86393 11.48512 4.07527 0.833756 0.826348 -0.131724
12.07225 11.13188 2.61405 -1.297401 -0.958385 1.366068
10.32736 9.70360 10.84820 -0.566051 -0.679555 0.471466
8.34111 9.21517 6.73053 0.095549 -0.232677 1.010261
9.90953 11.65697 6.85966 -1.182054 0.068685 -1.535033
11.85411 11.34652 10.83828 -0.716588 -0.180126 0.462780
10.32003 9.59436 8.12574 2.017434 1.407881 0.550338
8.32792 9.32721 9.48045 -0.858778 -0.777307 0.333021
9.72763 11.62943 9.52793 0.870459 0.734287 -0.137208
11.93595 11.27619 8.06671 -1.253138 -1.031637 1.292732
1.74264 3.31802 5.12390 3.442563 -5.079467 3.655980
2.00878 9.57490 9.17546 -4.669122 -6.122869 4.574199
5.95575 7.34799 0.36305 5.668591 -6.927762 -4.597518
4.43066 5.14071 2.97804 -5.340661 6.630586 -4.044757
10.06811 3.31802 5.12390 3.852333 -5.149753 3.536881
-----------------------------------------------------------------------------------
total drift: -0.002596 0.018887 0.018493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1625.2991453597 eV
energy without entropy= -1625.1902536442 energy(sigma->0) = -1625.26284812
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 0 0
RANDOM_SEED = 525468405 2688 0
maximum distance moved by ions : 0.33E-01
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------------
Iteration 2( 1) number of electron 1157.0000715 magnetization
--------------------------------------------
Iteration 2( 2) number of electron 1157.0000718 magnetization
--------------------------------------------
Iteration 2( 3) number of electron 1157.0000712 magnetization
--------------------------------------------
Iteration 2( 4) number of electron 1157.0000716 magnetization
--------------------------------------------
Iteration 2( 5) number of electron 1157.0000719 magnetization
--------------------------------------------
Iteration 2( 6) number of electron 1157.0000712 magnetization
--------------------------------------------
Iteration 2( 7) number of electron 1157.0000714 magnetization
--------------------------------------------
Iteration 2( 8) number of electron 1157.0000715 magnetization
--------------------------------------------
Iteration 2( 9) number of electron 1157.0000714 magnetization
--------------------------------------------
Iteration 2( 10) number of electron 1157.0000714 magnetization
--------------------------------------------
Iteration 2( 11) number of electron 1157.0000714 magnetization
--------------------------------------------
Iteration 2( 12) number of electron 1157.0000714 magnetization
--------------------------------------------
Iteration 2( 13) number of electron 1157.0000714 magnetization
--------------------------------------------
Iteration 2( 14) number of electron 1157.0000714 magnetization
--------------------------------------------
Iteration 2( 15) number of electron 1157.0000714 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 95.0376604 147.7684613 47.3971624 91.0055365 -51.8916447 57.3339587
in kB 91.7617044 142.6748701 45.7633783 87.8685681 -50.1029354 55.3576524
external PRESSURE = 93.3999842 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 12.98 kB
total pressure = 106.38 kB
Total+kin. 103.185 157.836 58.107 86.264 -53.121 55.314
energy-cutoff : 400.00
volume of cell : 1659.38
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22722 0.05565 0.02203 0.223693 0.847427 -1.246948
3.13214 2.14522 1.33487 2.070712 -0.195694 -1.483623
1.15874 0.16161 2.72745 -0.832123 -0.680647 -0.488814
3.15989 2.19906 4.02646 1.344301 -0.300949 -0.163795
1.08570 0.20858 5.46792 0.033242 0.143988 -0.560906
3.00319 2.29448 6.78818 1.807087 -0.230150 -0.443827
1.01256 0.30094 8.18461 -0.571693 -0.257954 -0.535552
3.03044 2.34658 9.48115 0.058952 0.540516 0.223746
1.10115 4.11551 0.02234 0.257771 0.561394 -1.306586
3.02288 6.22470 1.33808 1.475908 -0.108074 -1.916264
1.04075 4.22005 2.71810 -1.252429 0.068384 -1.117390
3.04618 6.25325 4.03628 -0.966228 1.933765 0.989295
0.97123 4.27842 5.48874 -2.642764 2.959092 0.262981
2.87527 6.35316 6.78533 2.186286 0.006464 -0.765067
0.89995 4.35317 8.17094 -0.654682 -0.063352 0.203594
2.91568 6.40556 9.47784 0.149389 0.193893 0.185084
0.98876 8.17905 0.02741 -0.206815 0.445256 -1.032466
2.88854 10.26783 1.33124 2.104493 -0.008293 -0.462541
0.91625 8.28242 2.72340 -0.378843 -0.064479 -0.111016
2.93091 10.31990 4.02414 0.158127 0.431711 0.645272
0.85813 8.34328 5.48092 0.005230 0.353781 -1.304461
2.76185 10.41913 6.78996 2.065760 0.042560 -1.783329
0.77855 8.40828 8.17315 -0.882119 -0.248300 -0.948276
2.80017 10.47789 9.49014 1.023034 1.065314 0.491308
5.39147 0.06860 0.03312 -0.015358 -0.090718 -1.528572
7.29329 2.12945 1.34540 2.022935 0.109952 -1.362979
5.30215 0.15283 2.73735 -0.390378 -0.579643 -0.614030
7.31167 2.19134 4.03332 0.471715 0.571601 0.163154
5.27012 0.20852 5.48469 -0.431804 0.036858 -1.368282
7.15433 2.28010 6.78725 2.168403 0.192189 -0.619509
5.16843 0.28223 8.18213 -0.096613 0.226529 -0.273673
7.20297 2.33704 9.49207 -0.025625 0.692388 0.035520
5.28185 4.12500 0.01895 -0.329428 -0.089250 -1.715824
7.17327 6.19567 1.32230 3.362230 -0.732467 0.059722
5.21295 4.19599 2.72685 0.669501 -1.609997 -1.172314
7.21549 6.26372 4.03510 0.193055 0.774636 0.159690
5.13235 4.28099 5.48225 0.582639 0.097487 -0.059740
7.04870 6.35097 6.77861 1.661660 0.410399 -0.430676
5.06159 4.34715 8.16921 -0.474771 0.273332 0.163265
7.06120 6.40022 9.47517 0.624976 0.587675 -0.441960
5.13676 8.19703 0.01638 -1.244448 2.147486 -1.924915
7.05899 10.25422 1.33499 1.843632 0.474679 -1.284563
5.08450 8.27378 2.72033 -0.535092 0.721476 0.828499
7.09354 10.30735 4.02562 0.137812 0.985061 0.426815
5.01557 8.34416 5.47160 0.182699 0.161596 -0.769027
6.92967 10.40716 6.79002 2.028772 -0.084920 -0.830390
4.93867 8.41860 8.18708 -0.138510 -0.403302 -0.978689
6.95823 10.46723 9.48234 0.080653 0.499321 0.069231
9.55525 0.06573 0.02188 -0.133674 0.218282 -1.230492
11.45978 2.13768 1.34254 1.686743 0.276126 -1.170831
9.48827 0.15022 2.72260 -1.454512 -0.751659 -0.566526
11.48611 2.19135 4.03194 0.744375 0.130780 -0.296313
9.42746 0.21351 5.46531 -0.816240 -0.277013 -0.542674
11.32338 2.28909 6.78082 1.950154 -0.021451 -0.013244
9.33766 0.29978 8.19175 -0.358055 -0.252365 -0.898235
11.36410 2.35718 9.49157 -0.132643 0.481889 -0.224102
9.42438 4.12479 0.02544 0.243411 0.172621 -1.217182
11.33373 6.20392 1.33464 2.083575 -0.152909 -0.752787
9.36362 4.19952 2.72982 -0.782023 0.278570 -1.308183
11.38129 6.26405 4.03032 -0.201249 0.699430 0.215645
9.29018 4.28487 5.48578 -1.940001 2.541964 0.209335
11.20224 6.35852 6.78366 1.896918 -0.185395 -0.754725
9.22472 4.36493 8.19073 -0.363460 -0.839602 -0.347472
11.23280 6.40768 9.49027 0.204323 0.138193 0.039840
9.31222 8.18670 0.04017 0.200856 0.535469 -1.767267
11.22513 10.27420 1.34897 1.986626 -0.367262 -1.247797
9.22979 8.27583 2.72609 0.051091 -0.272379 -0.220934
11.24739 10.33631 4.02580 0.437389 -0.093228 0.755119
9.17165 8.33364 5.47347 0.344029 0.387431 -0.777936
11.09767 10.41631 6.79389 1.521632 0.027866 -1.012189
9.12078 8.41377 8.19502 -0.876735 0.012664 -0.874441
11.12474 10.47186 9.49947 0.047284 0.376877 -0.306269
2.37969 1.42277 5.39597 -0.372194 -0.652293 0.160279
0.37261 0.96343 1.28165 0.377845 -0.600798 1.091308
1.95417 3.37367 1.42128 -1.486328 0.423183 -2.062920
3.90278 3.08108 5.40708 -0.920027 -0.364774 -0.178410
2.37018 1.32998 2.67084 1.830711 1.333497 0.815471
0.36884 1.06302 4.02532 -0.921854 -0.628973 0.345324
1.76393 3.36250 4.07092 1.378575 0.570820 -6.575329
3.96583 3.00191 2.61525 -0.716902 -0.431867 1.534110
2.25151 1.57884 10.84101 -0.949861 -0.814028 0.770011
0.25120 1.09988 6.74520 -0.021793 -0.198826 0.497229
1.79894 3.54438 6.87205 -0.449899 0.023904 2.289456
3.75344 3.22100 10.84297 -0.370453 -0.023047 0.505963
2.23744 1.46308 8.13110 2.098603 1.701155 0.383623
0.24306 1.20978 9.47994 -1.029642 -0.724910 0.511955
1.62813 3.51440 9.51438 1.066576 0.520956 0.410257
3.84732 3.15359 8.06601 -1.311613 -1.135094 1.336032
2.24901 5.49871 5.38454 -0.335998 -0.579020 0.486135
0.26609 5.01111 1.28016 0.274368 -0.360158 1.109734
1.81619 7.45726 1.41151 -0.542213 -0.296556 -1.464219
3.78658 7.15039 5.38606 -0.992274 -0.720592 0.273715
2.26608 5.40683 2.66415 1.295494 0.901390 1.028007
0.23417 5.13092 4.02440 0.011484 -1.426831 0.360446
1.66442 7.43125 4.07430 0.918238 0.551467 -0.275066
3.88589 7.07697 2.62336 -1.972271 -0.744143 1.061204
2.11683 5.63862 10.85936 -0.425193 -0.344650 0.416209
0.13923 5.15937 6.73933 -0.128418 -0.139252 0.736270
1.69292 7.59461 6.86205 -1.254798 -0.016320 -1.636522
3.64279 7.29073 10.82829 -1.066481 -0.259482 0.939103
2.10545 5.54781 8.12013 1.896807 1.238384 0.637753
0.12000 5.26689 9.48862 -1.007782 -0.701710 0.089476
1.52408 7.58017 9.52115 0.772347 -0.204694 0.037199
3.72050 7.21005 8.06620 -1.241359 -0.828148 1.376795
2.14183 9.55386 5.40232 -0.510491 -0.392515 -0.262869
0.14088 9.07224 1.26972 0.207636 -0.198590 1.206765
1.72920 11.53348 1.40838 -1.575595 0.128677 -1.462643
3.66340 11.20988 5.38846 -0.580020 -0.115140 0.340632
2.14410 9.46449 2.67424 1.290686 0.879152 0.956310
0.13988 9.16203 4.03278 -1.143051 -0.170778 0.254791
1.53636 11.49564 4.08191 0.722137 0.780508 -0.292188
3.73551 11.12873 2.61741 -0.881988 -0.685988 1.377288
2.01293 9.69402 10.86450 -0.840164 -0.202815 4.163813
0.01532 9.23360 6.74314 0.103801 -0.559638 0.736213
1.57615 11.67639 6.86447 -1.021293 -0.132434 -1.607294
3.52325 11.32002 10.83579 -0.121720 0.534773 0.614474
1.99955 9.60292 8.09065 1.769160 1.412189 -4.405754
-0.00708 9.30382 9.47384 -1.343826 -0.263365 0.489476
1.40233 11.63913 9.53060 0.765838 0.571582 -0.079329
3.60909 11.27491 8.09288 -1.417686 -1.148980 0.947143
6.52946 1.42777 5.40340 -0.491455 -0.448834 0.192874
4.56648 0.93365 1.28447 -0.557174 0.210829 1.000989
6.12635 3.40220 1.40587 -1.343590 -0.152773 -1.276456
8.04881 3.06868 5.38279 -0.789927 0.103873 0.320936
6.50962 1.33238 2.67811 2.171444 1.400820 0.556971
4.53844 1.08248 4.01916 -0.928294 -1.022209 0.540503
5.93664 3.36452 4.07517 0.483442 0.971533 -0.223073
8.12636 3.00745 2.61248 -0.991329 -0.977271 1.544231
6.39922 1.57412 10.85108 -0.608273 -0.559251 0.421951
4.41538 1.08697 6.72277 -0.130063 -0.067868 1.286905
5.97155 3.55954 6.85131 -0.588173 -0.792686 -1.343720
7.90561 3.23034 10.84800 -0.446258 -0.179580 0.423870
6.39404 1.46786 8.12681 1.655803 1.386947 0.621291
4.39098 1.19955 9.48709 -0.688335 -0.775635 0.217810
5.80575 3.51511 9.54253 0.627326 0.690956 -0.510116
8.01075 3.14246 8.08079 -1.391630 -0.806329 1.036779
6.42908 5.50343 5.39758 -0.694223 -0.774181 0.223017
4.44101 5.00371 1.26019 0.056886 -0.228987 -1.326838
5.99640 7.45925 1.42580 -1.024924 0.737513 4.197901
7.94677 7.14262 5.40258 -0.698041 -0.185358 -0.026398
6.41529 5.40870 2.68042 1.488453 0.748988 0.528597
4.41183 5.11820 4.05366 -0.602732 -1.071311 3.942336
5.82807 7.42725 4.07240 0.682887 0.786555 0.144608
8.02709 7.05862 2.61946 -1.218084 -0.660308 1.034098
6.28149 5.63885 10.84681 -0.242380 -1.218940 0.427208
4.29578 5.15015 6.74128 -0.279739 0.070374 0.990895
5.85123 7.60764 6.86340 -0.708129 -0.532334 -1.803032
7.80690 7.28407 10.82818 -0.336724 -0.160750 0.747670
6.27823 5.52910 8.12348 1.918983 1.309908 0.563381
4.27788 5.27490 9.48236 -0.679701 -1.065068 -0.027590
5.68465 7.55782 9.52646 0.860815 0.590734 -3.426666
7.89041 7.20778 8.06543 -1.169263 -0.912480 1.528592
6.30183 9.55308 5.40488 -0.349933 -0.406625 0.137001
4.31411 9.06380 1.29089 0.368467 -0.459573 0.707563
5.88488 11.51826 1.40398 -1.191492 -0.245038 -1.374296
7.83229 11.19470 5.39364 -0.544578 -0.105758 0.148512
6.29864 9.45021 2.66625 1.798106 1.319660 0.696005
4.30179 9.18774 4.03890 -0.657701 -0.879667 -0.048688
5.71360 11.49084 4.07507 0.561186 0.781443 -0.125044
7.89794 11.12798 2.60421 -0.773553 -0.696099 1.499199
6.15699 9.69758 10.84290 -0.416866 -0.529205 0.805527
4.17517 9.20171 6.72905 0.004035 0.175545 1.179519
5.74099 11.66284 6.85917 -0.983374 -0.305153 -1.442781
7.68729 11.33773 10.84766 -0.444162 0.025096 0.361073
6.15977 9.59847 8.12534 1.748235 1.286963 0.584863
4.18551 9.30236 9.48751 -1.322312 -0.167095 0.160379
5.57076 11.62606 9.51934 0.674882 0.879235 0.103971
7.76652 11.26815 8.06924 -0.921938 -0.562102 1.398320
10.67107 1.41737 5.41516 0.275391 -0.641597 -0.436927
8.70344 0.95481 1.25385 0.252426 -0.383145 1.582903
10.28807 3.40515 1.39233 -1.291241 -0.364976 -1.340153
12.20694 3.05934 5.39274 -0.568252 0.230186 0.199277
10.68058 1.31114 2.68313 2.455324 2.006616 0.439685
8.68872 1.05616 4.01267 -0.734750 -0.828557 0.470705
10.11890 3.36262 4.04936 0.893235 0.280857 -5.918041
12.28824 3.01925 2.62483 -1.137979 -1.133608 1.485511
10.55920 1.58910 10.85305 -0.604838 -0.924740 0.421802
8.56465 1.08551 6.73390 0.016240 -0.094152 0.927579
10.15325 3.53435 6.87190 -1.446337 0.643613 2.510401
12.07345 3.22612 10.84866 -0.294914 -0.090505 0.497833
10.56114 1.48537 8.12456 1.555939 0.898693 0.872168
8.55895 1.19825 9.48810 -0.763615 -0.784833 0.282652
9.96616 3.51604 9.54038 0.696848 0.693214 -0.002894
12.16531 3.15312 8.07174 -1.133369 -0.837177 1.304474
10.59114 5.48896 5.40510 -0.624668 -0.430641 0.005955
8.59009 5.01527 1.28766 -0.032502 -0.309456 0.815208
10.16256 7.45407 1.40837 -1.310578 0.166459 -1.466644
12.10324 7.14111 5.38698 -0.441449 0.014196 0.660863
10.55845 5.40403 2.68200 2.104275 1.255666 0.454851
8.56893 5.12099 4.02032 -0.415172 -1.191416 0.641034
9.98935 7.41805 4.06626 0.418763 1.101019 -0.032976
12.19772 7.07235 2.61475 -1.472558 -1.138075 1.218466
10.44483 5.62747 10.86259 -0.520570 -0.155595 0.151728
8.46905 5.16403 6.73536 -0.222702 -0.441629 0.931187
10.00369 7.57664 6.85061 -0.786827 0.195599 -1.258835
11.96923 7.27369 10.83729 -0.609099 0.020729 0.623929
10.42909 5.53177 8.11499 2.425323 1.875331 0.911656
8.44968 5.25788 9.48923 -1.230620 -0.402154 0.283323
9.84613 7.57579 9.52596 0.851021 0.609747 0.126185
12.04613 7.22468 8.08653 -1.445616 -1.260152 0.879560
10.46061 9.54981 5.40638 -0.403179 -0.307839 0.126539
8.47655 9.07563 1.28214 0.092368 -0.433677 1.048316
10.04903 11.51935 1.41280 -1.189148 -0.036996 -1.690869
11.98069 11.21054 5.39581 -0.660943 -0.225011 0.226416
10.46507 9.46590 2.68502 1.304297 0.678458 0.351718
8.44879 9.18033 4.01946 -0.602122 -0.922480 0.404265
9.87241 11.47346 4.05555 0.497840 1.071821 0.196236
12.06805 11.11608 2.63697 -0.648369 -0.293013 0.976777
10.33973 9.69385 10.85025 -0.761954 -0.481621 0.684975
8.35062 9.20696 6.75376 -0.182621 -0.053495 0.563047
9.90175 11.67359 6.86345 -0.837690 -0.391255 -1.552728
11.85733 11.34978 10.85577 -0.731781 -0.241453 0.346963
10.32604 9.61125 8.11625 1.658308 0.872048 0.936325
8.31448 9.33875 9.47818 -0.372644 -1.194494 0.525487
9.73220 11.62306 9.53339 0.697727 0.986927 -0.050970
11.92840 11.27930 8.07555 -0.959680 -0.788328 1.490094
1.84364 3.17365 5.27504 0.715804 -2.019005 1.990852
1.80583 9.34688 9.40267 0.124280 -0.698600 1.535626
6.12483 7.10047 0.22008 0.466731 -1.211350 -2.870344
4.26884 5.42365 2.81161 -0.172631 0.847880 -1.843850
10.18868 3.18866 5.30573 1.131286 -1.632981 1.508971
-----------------------------------------------------------------------------------
total drift: 0.001490 0.011701 0.005897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1635.2456091670 eV
energy without entropy= -1635.1335760284 energy(sigma->0) = -1635.20826479
d Force = 0.1063900E+02[ 0.411E+01, 0.172E+02] d Energy = 0.9946464E+01 0.693E+00
d Force = 0.5328770E+02[ 0.245E+02, 0.821E+02] d Ewald = 0.5139692E+02 0.189E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 4032 0
maximum distance moved by ions : 0.33E-01
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------------
Iteration 3( 1) number of electron 1157.0000453 magnetization
--------------------------------------------
Iteration 3( 2) number of electron 1157.0000468 magnetization
--------------------------------------------
Iteration 3( 3) number of electron 1157.0000464 magnetization
--------------------------------------------
Iteration 3( 4) number of electron 1157.0000464 magnetization
--------------------------------------------
Iteration 3( 5) number of electron 1157.0000459 magnetization
--------------------------------------------
Iteration 3( 6) number of electron 1157.0000460 magnetization
--------------------------------------------
Iteration 3( 7) number of electron 1157.0000469 magnetization
--------------------------------------------
Iteration 3( 8) number of electron 1157.0000458 magnetization
--------------------------------------------
Iteration 3( 9) number of electron 1157.0000461 magnetization
--------------------------------------------
Iteration 3( 10) number of electron 1157.0000463 magnetization
--------------------------------------------
Iteration 3( 11) number of electron 1157.0000463 magnetization
--------------------------------------------
Iteration 3( 12) number of electron 1157.0000463 magnetization
--------------------------------------------
Iteration 3( 13) number of electron 1157.0000463 magnetization
--------------------------------------------
Iteration 3( 14) number of electron 1157.0000463 magnetization
--------------------------------------------
Iteration 3( 15) number of electron 1157.0000462 magnetization
--------------------------------------------
Iteration 3( 16) number of electron 1157.0000462 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 96.0426985 152.8814406 32.6405892 97.0491402 -49.4373238 56.0791545
in kB 92.7119441 147.5795225 31.5086158 93.6834825 -47.7228407 54.1343332
external PRESSURE = 90.6000275 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 14.98 kB
total pressure = 105.58 kB
Total+kin. 104.621 164.518 47.608 91.475 -51.484 54.158
energy-cutoff : 400.00
volume of cell : 1659.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22587 0.04727 0.01562 0.488467 1.370692 -1.071809
3.13897 2.14754 1.33849 1.840334 -0.294271 -1.556596
1.15632 0.17639 2.72576 -0.733033 -0.824854 -0.387062
3.15990 2.19533 4.02331 0.617520 0.611777 0.299912
1.08420 0.20841 5.45896 0.149345 0.185411 -0.112352
3.01341 2.29808 6.79036 1.750096 -0.348554 -0.617134
1.00269 0.30501 8.18348 -0.338254 -0.250165 -0.583847
3.03457 2.35316 9.47989 -0.107336 0.227967 0.321450
1.09429 4.10975 0.01596 0.531291 0.726079 -0.968470
3.03284 6.23839 1.33947 0.637214 -0.448705 -2.629105
1.03986 4.22921 2.70746 -0.807510 -0.402986 -0.212726
3.04401 6.25035 4.04606 -0.526652 1.207431 1.224181
0.96148 4.29063 5.48856 -0.194260 -0.493127 -1.467107
2.87696 6.35136 6.78214 1.999840 0.173579 -0.759457
0.89479 4.34753 8.16040 -0.567555 0.260259 0.735792
2.92076 6.40702 9.47233 -0.005963 -0.250855 0.192580
0.98115 8.17674 0.02612 -1.001420 -0.019125 -0.629014
2.88070 10.26753 1.32333 2.554367 0.655091 0.552750
0.91020 8.28784 2.71108 -0.089485 0.027514 0.553713
2.93474 10.31782 4.02464 0.025491 0.727606 0.813847
0.85710 8.35678 5.47916 0.023545 0.120231 -1.337382
2.76966 10.42665 6.79125 1.743582 0.103686 -1.734092
0.77001 8.40372 8.16239 -0.099145 0.640688 -0.955138
2.81162 10.48356 9.49912 -0.589415 -0.349739 -0.642650
5.38995 0.07249 0.03787 0.261235 -0.373796 -1.594961
7.29527 2.11108 1.35329 1.919275 0.408675 -1.515601
5.28586 0.15189 2.74635 0.089451 -0.652887 -0.779751
7.30236 2.18423 4.04175 0.551119 0.787492 -0.235614
5.28778 0.21198 5.49177 -0.849047 -0.116558 -1.558085
7.15311 2.27131 6.78669 2.171971 0.404225 -0.336345
5.15859 0.27035 8.18312 0.494918 0.819063 -0.190122
7.21986 2.33355 9.49948 -0.558501 0.765191 -0.037840
5.28649 4.12116 0.01334 -0.385854 -0.430393 -1.934943
7.17718 6.17906 1.30156 2.467009 0.945884 0.975394
5.22518 4.18261 2.72273 -0.382313 0.289242 -0.263606
7.22265 6.26786 4.04065 -0.004640 0.745782 -0.262331
5.13033 4.29181 5.48352 0.225623 0.052268 -0.767752
7.05612 6.34731 6.76476 1.262691 0.735281 0.146030
5.05624 4.33991 8.15227 -0.040538 0.571585 0.735106
7.05622 6.39459 9.46451 1.387489 0.465445 -0.884280
5.11646 8.20775 0.00347 1.361442 0.167843 0.162564
7.06537 10.24669 1.33203 1.333693 0.628397 -1.402024
5.08141 8.27856 2.71520 0.881384 0.846030 0.500507
7.09979 10.29460 4.01868 -0.212297 1.307927 0.550487
5.01018 8.36012 5.46438 0.493677 -0.286539 -0.579269
6.94156 10.40251 6.79499 1.880306 0.024757 -0.918228
4.92895 8.41493 8.18634 0.386417 -0.231716 -1.739899
6.95987 10.47180 9.47897 -0.045458 0.342754 0.293158
9.55894 0.06365 0.01661 -0.213209 0.059961 -1.056224
11.47011 2.13291 1.34597 1.205616 0.567395 -0.802219
9.49544 0.14529 2.71460 -2.019467 -0.929153 -0.613157
11.49081 2.18106 4.03260 -0.056578 0.896362 -0.257491
9.43340 0.21882 5.45050 -1.345178 -0.745095 0.008112
11.32809 2.29154 6.77409 1.914466 -0.357282 0.512614
9.33265 0.30657 8.19885 -0.028409 -0.392940 -1.372403
11.37700 2.37263 9.50217 -0.544879 0.088422 -0.514415
9.41371 4.12004 0.02172 0.532311 0.209068 -0.714673
11.33220 6.19752 1.33824 1.817372 -0.204865 -0.500721
9.36562 4.18904 2.73118 -0.373791 0.192677 -1.020320
11.39541 6.26794 4.03249 -0.768121 0.652515 0.134478
9.27739 4.30647 5.49387 0.368817 -0.424379 -1.284503
11.20851 6.36388 6.78079 1.511228 -0.173870 -0.729650
9.22450 4.37335 8.20427 -0.446804 -1.221154 -0.313918
11.23469 6.40491 9.48991 -0.199504 -0.007001 0.237686
9.30750 8.18933 0.05368 0.241115 0.466658 -2.241657
11.23056 10.27310 1.36022 1.699066 -0.361248 -1.413788
9.21666 8.28268 2.71472 0.296721 -0.714249 0.253761
11.23860 10.35438 4.01869 0.561204 -0.574553 1.425890
9.16735 8.33610 5.47069 0.444570 0.259532 -0.603677
11.10886 10.41599 6.79475 0.957092 0.317765 -0.874430
9.13045 8.41070 8.20287 -1.005168 0.301424 -0.986560
11.13281 10.48464 9.51417 -0.328491 0.117418 -0.711964
2.38578 1.40804 5.39658 -0.098461 -2.047293 -0.059793
0.36499 0.97114 1.28812 0.536589 -0.768187 1.046076
1.94399 3.35991 1.43333 -1.483332 0.629502 -2.391373
3.90414 3.07787 5.42269 -0.374886 -0.225463 -0.240279
2.38180 1.33325 2.67228 1.454289 0.876165 0.740650
0.36096 1.06105 4.02727 -0.837555 -0.639047 0.309623
1.76657 3.36140 4.05313 0.595746 1.543781 -3.728391
3.94962 2.99495 2.63106 -0.014961 0.139507 0.938090
2.26503 1.56419 10.83550 -1.046662 -0.524714 0.967076
0.25535 1.10216 6.76693 -0.133191 -0.132349 -0.019521
1.78594 3.55447 6.88267 -0.587870 0.726897 2.882956
3.75108 3.21911 10.84562 -0.308378 0.012260 0.520907
2.25314 1.45339 8.13496 1.962978 1.842324 0.323752
0.24851 1.20933 9.48052 -1.105431 -0.614672 0.694966
1.62558 3.51819 9.50183 1.127116 0.376223 0.763701
3.84896 3.14911 8.07214 -1.313890 -1.071696 1.336882
2.24136 5.49930 5.37399 -0.317373 -0.571573 1.022074
0.26248 5.00801 1.28979 0.344789 -0.264266 0.832104
1.79829 7.46425 1.40752 -0.038460 -0.384149 -1.482499
3.79116 7.15647 5.39216 -1.180424 -0.918036 0.218313
2.28599 5.43239 2.65694 0.110289 0.238650 1.090479
0.21533 5.14168 4.02782 0.455550 -1.649339 0.356271
1.67753 7.43802 4.07404 0.864404 0.590606 -0.446886
3.89507 7.07839 2.63647 -2.156542 0.714264 0.893800
2.12350 5.63350 10.87673 -0.536133 -0.151272 0.136992
0.15412 5.16256 6.75122 -0.578777 0.079308 0.494139
1.68020 7.60060 6.85926 -1.063315 -0.357175 -1.644170
3.63904 7.29582 10.81525 -0.977371 -0.215240 1.200490
2.10706 5.55986 8.12128 1.634501 0.962228 0.601720
0.12328 5.26705 9.49814 -1.082693 -0.699705 -0.149638
1.52738 7.58494 9.51323 0.887311 -1.555649 0.101681
3.71469 7.20616 8.06674 -1.172175 -0.662567 1.405770
2.14687 9.54725 5.40675 -0.423830 -0.014379 -0.181232
0.13399 9.07870 1.26546 0.401389 -0.249086 1.211560
1.72637 11.55437 1.40970 -1.520152 -0.288312 -1.529140
3.66340 11.22087 5.39230 -0.556111 -0.221527 0.327789
2.16307 9.48221 2.67523 0.357026 0.091846 0.872612
0.13777 9.13859 4.04162 -1.185682 0.402588 0.034206
1.53247 11.50424 4.08436 0.707769 0.599239 -0.392978
3.72033 11.12868 2.62609 -0.513551 -0.435544 1.243061
2.01808 9.68654 10.88489 -0.568303 0.194563 3.021787
0.01846 9.24943 6.75307 -0.018100 -0.773183 0.401556
1.56446 11.69115 6.86608 -0.605544 -0.608935 -1.674197
3.51620 11.29944 10.84094 0.249524 0.929306 0.560263
2.00722 9.60828 8.04980 1.566791 1.092498 -0.133684
-0.01505 9.28659 9.47259 -2.011558 0.296779 0.614145
1.40273 11.64882 9.53781 0.842886 0.050056 -0.062179
3.60700 11.27363 8.11471 -1.350525 -1.149560 0.587569
6.52613 1.41825 5.41083 -0.306456 -0.136237 -0.017847
4.58100 0.91905 1.29077 -1.068930 0.574248 0.893550
6.13382 3.41608 1.40155 -1.365182 -0.447016 -1.119916
8.04126 3.06414 5.37909 -0.293446 0.340843 0.597479
6.49803 1.33911 2.67398 2.119655 1.184817 0.734943
4.54085 1.10342 4.01019 -0.769987 -1.456169 0.807979
5.93632 3.37079 4.07596 0.731183 0.612470 -0.167081
8.11649 3.00428 2.60604 -0.803013 -0.971402 1.665633
6.40353 1.55770 10.85127 -0.558971 -0.158004 0.334633
4.42492 1.09449 6.72028 -0.271383 -0.209809 1.502025
5.96729 3.58051 6.84047 -0.083510 -1.417175 -1.024261
7.89418 3.23608 10.85970 -0.375025 -0.368570 0.217396
6.39824 1.47259 8.12745 1.260179 1.154098 0.753082
4.38620 1.19178 9.49598 -0.542101 -0.783772 0.154064
5.81231 3.52686 9.54844 0.474711 0.513073 -0.719716
8.01668 3.12618 8.09619 -1.293916 -0.416269 0.788967
6.42894 5.50020 5.40325 -0.576591 -0.640471 0.202252
4.44488 5.00247 1.23988 0.347306 -0.452810 -0.117674
5.99721 7.47328 1.45512 -1.440971 0.349911 0.466797
7.93603 7.14415 5.41948 -0.477471 -0.114660 -0.333148
6.42633 5.43643 2.69228 0.490449 -0.401434 0.188934
4.41391 5.11247 4.08758 -0.626524 -0.952899 0.859009
5.84091 7.42320 4.06342 0.205533 1.255813 0.347119
8.02710 7.04094 2.62703 -0.646082 -0.028344 0.881092
6.28330 5.63041 10.84751 -0.104706 -2.669446 -0.215247
4.30003 5.14282 6.75654 -0.619545 0.406946 0.608716
5.83369 7.61738 6.86788 -0.182045 -0.980800 -1.856771
7.80469 7.28756 10.81643 0.316319 -0.235906 0.731200
6.28874 5.52852 8.12698 1.535225 1.043555 0.453585
4.26925 5.28008 9.48426 -0.397125 -1.243907 -0.093658
5.68926 7.55484 9.51824 0.431284 0.941988 -2.876115
7.88734 7.18936 8.06921 -0.953649 -0.583952 1.557695
6.30240 9.55068 5.41158 -0.307858 -0.304897 -0.001817
4.31820 9.05712 1.30287 -0.235222 -0.098316 0.402785
5.89072 11.52372 1.39342 -1.347501 -0.417950 -1.168821
7.83468 11.18336 5.39918 -0.347337 0.041095 -0.049882
6.30552 9.46049 2.66178 1.302549 1.058416 1.024428
4.29422 9.19299 4.04708 -0.416668 -0.982904 -0.183882
5.72552 11.49855 4.07410 0.269936 0.810135 -0.041143
7.88144 11.11518 2.59610 0.016282 -0.084469 1.699577
6.14741 9.68971 10.84668 -0.253193 -0.455065 0.520615
4.17487 9.18479 6.72647 -0.326221 0.857679 1.381901
5.73339 11.67608 6.85920 -0.615128 -0.816762 -1.301522
7.67932 11.33234 10.85737 -0.149848 0.158129 0.152118
6.17046 9.60891 8.12545 1.055446 0.765120 0.629212
4.19932 9.27600 9.49380 -2.128661 0.617941 -0.025472
5.57605 11.62205 9.51694 0.411783 0.980695 0.144411
7.76122 11.25903 8.07594 -0.561435 -0.053661 1.359262
10.64999 1.40064 5.43327 0.980442 -1.304290 -1.039924
8.69972 0.95724 1.23467 0.452801 -0.600475 1.931458
10.29647 3.41599 1.37759 -1.396713 -0.634913 -0.969963
12.19365 3.03870 5.40338 0.768879 0.689504 0.336197
10.67111 1.30168 2.69414 2.834801 2.248256 0.054063
8.67839 1.05364 4.00308 -0.600414 -1.078238 0.559366
10.14640 3.35850 4.01642 -0.119440 0.833863 -2.694941
12.27089 3.03272 2.63550 -0.917103 -1.420082 1.162391
10.55807 1.59092 10.85973 -0.552249 -0.995838 0.227194
8.55434 1.07871 6.73321 -0.020672 0.019832 0.974049
10.15745 3.53873 6.88627 -2.241901 1.390092 2.633966
12.06525 3.22679 10.85985 0.037885 -0.014932 0.364570
10.57760 1.48989 8.12492 0.999947 0.609472 1.149339
8.54641 1.18982 9.49275 -0.307977 -0.939783 0.301262
9.97479 3.52479 9.55022 0.610392 0.561553 -0.007069
12.15213 3.14828 8.08445 -0.740844 -0.410544 1.239493
10.60291 5.47461 5.41335 -0.659040 -0.242395 0.002156
8.58868 5.01643 1.30077 -0.077879 -0.381594 0.387619
10.15809 7.45521 1.41430 -1.184483 0.302479 -1.522315
12.10601 7.14597 5.38792 -0.460854 -0.031080 0.968996
10.54491 5.42373 2.69195 2.185995 1.078785 0.211303
8.56108 5.11961 4.01855 -0.259444 -1.268349 1.017414
9.99968 7.41777 4.06445 0.062112 1.365903 0.099936
12.20412 7.07337 2.62328 -1.519009 -1.099485 0.891294
10.43971 5.61794 10.87806 -0.346093 0.211946 -0.269872
8.47939 5.16552 6.74633 -0.563837 -0.428325 0.786851
9.97816 7.56376 6.84687 -0.186743 0.119896 -1.135011
11.96748 7.26162 10.82971 -0.420146 0.270092 0.933064
10.41930 5.53569 8.10520 2.797760 2.100721 1.241675
8.45568 5.24537 9.50496 -1.498765 -0.084608 0.097775
9.84870 7.58967 9.52881 0.962862 0.279842 0.155527
12.03235 7.22705 8.10268 -1.271385 -1.232200 0.531643
10.45021 9.54509 5.41331 -0.124680 0.022307 -0.083826
8.47508 9.07924 1.28596 0.224437 -0.513842 1.039608
10.05281 11.51657 1.41514 -1.258016 -0.013328 -1.830963
11.97145 11.21984 5.40385 -0.642064 -0.370900 0.077370
10.48057 9.48208 2.70094 0.549496 -0.105155 0.023490
8.42546 9.17063 4.01559 -0.083836 -1.059364 0.454031
9.88205 11.46974 4.03592 0.071042 1.215990 0.472266
12.06106 11.10621 2.66116 -0.057908 0.235504 0.498573
10.34347 9.67917 10.84688 -0.578949 -0.071621 1.053777
8.35974 9.19657 6.77448 -0.453050 0.149470 0.225509
9.89310 11.68867 6.86246 -0.529715 -0.804580 -1.440804
11.85416 11.36356 10.87477 -0.818362 -0.602390 0.194683
10.33942 9.63094 8.11382 1.110263 0.188230 1.067212
8.30103 9.34400 9.47976 -0.003730 -1.425578 0.578605
9.74008 11.61229 9.53769 0.340587 1.415432 0.024294
11.92463 11.27515 8.09281 -0.656523 -0.466568 1.413495
1.96615 2.93973 5.50660 -1.439577 0.295791 -0.564540
1.61344 9.12303 9.64017 1.624627 0.965929 -1.600667
6.00216 7.13697 10.89169 -1.172989 1.068124 0.362940
4.11732 5.71531 2.62430 1.569640 -1.188393 0.072792
10.35355 3.01990 5.51503 -0.679420 0.590662 -0.968355
-----------------------------------------------------------------------------------
total drift: 0.010103 0.015387 0.006233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1636.6218470737 eV
energy without entropy= -1636.5157863331 energy(sigma->0) = -1636.58649349
d Force = 0.1698950E+01[-0.287E+01, 0.627E+01] d Energy = 0.1376238E+01 0.323E+00
d Force = 0.8373020E+00[-0.340E+02, 0.357E+02] d Ewald =-0.5380243E+01 0.622E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 5376 0
maximum distance moved by ions : 0.25E-01
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------------
Iteration 4( 1) number of electron 1157.0000172 magnetization
--------------------------------------------
Iteration 4( 2) number of electron 1157.0000185 magnetization
--------------------------------------------
Iteration 4( 3) number of electron 1157.0000178 magnetization
--------------------------------------------
Iteration 4( 4) number of electron 1157.0000179 magnetization
--------------------------------------------
Iteration 4( 5) number of electron 1157.0000173 magnetization
--------------------------------------------
Iteration 4( 6) number of electron 1157.0000177 magnetization
--------------------------------------------
Iteration 4( 7) number of electron 1157.0000178 magnetization
--------------------------------------------
Iteration 4( 8) number of electron 1157.0000175 magnetization
--------------------------------------------
Iteration 4( 9) number of electron 1157.0000176 magnetization
--------------------------------------------
Iteration 4( 10) number of electron 1157.0000177 magnetization
--------------------------------------------
Iteration 4( 11) number of electron 1157.0000176 magnetization
--------------------------------------------
Iteration 4( 12) number of electron 1157.0000177 magnetization
--------------------------------------------
Iteration 4( 13) number of electron 1157.0000176 magnetization
--------------------------------------------
Iteration 4( 14) number of electron 1157.0000177 magnetization
--------------------------------------------
Iteration 4( 15) number of electron 1157.0000177 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 112.1729570 173.3722693 31.8706239 96.5416867 -42.8393923 54.1791170
in kB 108.2479668 167.3058833 30.7554542 93.1636428 -41.3404196 52.2833614
external PRESSURE = 102.1031014 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 12.53 kB
total pressure = 114.64 kB
Total+kin. 118.293 180.316 45.306 92.787 -44.088 51.817
energy-cutoff : 400.00
volume of cell : 1660.27
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22514 0.03428 0.00655 0.745489 1.956081 -0.833376
3.14988 2.15026 1.33401 1.544677 -0.437133 -1.518721
1.15672 0.18799 2.72546 -0.624752 -0.883725 -0.455354
3.15765 2.19208 4.02109 0.277015 0.961234 0.670707
1.07910 0.20566 5.44847 0.310664 0.283881 0.322812
3.02518 2.30309 6.79058 2.044595 -0.528766 -0.002340
0.99009 0.30882 8.18504 0.022228 -0.180054 -0.627135
3.03732 2.35472 9.47732 -0.361966 0.048802 0.513642
1.08804 4.10452 0.00839 0.949521 0.879926 -0.789928
3.04392 6.24954 1.34040 -1.550786 -0.407860 -4.704630
1.03390 4.23494 2.69641 -0.491736 -0.551318 0.305251
3.04448 6.24695 4.05858 -0.641261 1.061194 1.658808
0.95272 4.30247 5.48730 0.040544 -1.397826 -1.644997
2.88634 6.34794 6.78416 1.614058 0.251818 -0.797449
0.89002 4.34731 8.15325 -0.512398 0.423567 1.134831
2.92397 6.41219 9.46590 -0.230101 -0.714408 0.295668
0.97415 8.18147 0.02096 -2.004068 -0.295774 0.475140
2.87853 10.27198 1.31505 2.581631 1.128117 1.155962
0.90489 8.28985 2.69749 0.266150 0.253040 1.029943
2.93421 10.31575 4.02544 -0.149774 0.958868 0.872175
0.85513 8.36691 5.47416 0.101805 -0.109006 -1.247396
2.78417 10.43732 6.78851 1.347563 0.191982 -1.831108
0.75938 8.40066 8.15130 0.176209 0.953263 -0.979956
2.81950 10.48471 9.50471 -1.118452 -0.360674 -0.623314
5.38592 0.07962 0.04252 0.449190 -0.655443 -1.667205
7.30330 2.09466 1.35691 1.754009 0.526605 -1.664616
5.27191 0.15374 2.75733 0.482079 -0.771683 -0.949404
7.29327 2.18145 4.04894 0.644643 0.789355 -0.354885
5.30169 0.21423 5.50190 -1.157712 -0.213354 -1.809133
7.15568 2.26439 6.79697 2.136805 0.492320 -0.398398
5.15019 0.26188 8.18599 0.832965 1.181980 -0.072780
7.23635 2.32937 9.50626 -1.057907 0.786291 -0.019274
5.29273 4.11957 0.00720 -0.898587 -1.119283 -2.174994
7.18238 6.16736 1.28494 2.582543 1.652465 2.283832
5.23786 4.17116 2.71152 -0.394678 0.480289 0.164412
7.22279 6.27210 4.05121 0.092998 0.701675 -0.574636
5.13052 4.29982 5.47843 0.074232 -0.260357 -0.811252
7.06925 6.34625 6.75602 0.827123 0.827220 0.608058
5.04746 4.33203 8.13674 0.487005 0.812262 1.281767
7.05400 6.39106 9.45134 2.512100 0.189746 -1.985142
4.83316 8.50812 10.89943 1.801827 0.172142 1.135291
7.08215 10.24183 1.32611 0.676933 0.937233 -1.456357
5.08242 8.28663 2.71173 1.587737 1.250889 0.543546
7.10137 10.28475 4.01259 -0.440470 1.641626 0.710728
5.00822 8.37786 5.45591 0.712622 -0.620087 -0.212767
6.95288 10.40270 6.79735 1.765124 0.046417 -0.882356
4.91623 8.41430 8.18457 0.813067 -0.064039 -2.436990
6.96046 10.48224 9.47272 -0.104165 0.124729 0.482033
9.57037 0.06096 0.01412 -0.471502 -0.088608 -1.000461
11.48107 2.13103 1.34928 0.838008 0.688486 -0.583563
9.50236 0.14133 2.71233 -2.270192 -0.832724 -0.739764
11.49947 2.17747 4.03040 -0.809131 1.202319 0.133283
9.43732 0.21991 5.43492 -1.753943 -0.985493 0.603307
11.33148 2.29050 6.77060 2.100148 -0.805255 1.326636
9.33310 0.31373 8.20282 0.139645 -0.444614 -1.713557
11.38892 2.38715 9.51110 -0.879929 -0.361093 -0.728675
9.41048 4.10936 0.01920 0.709703 0.292778 -0.361349
11.33829 6.19730 1.34228 1.463805 -0.234970 -0.405230
9.36267 4.18023 2.73061 -0.010704 0.384436 -0.977163
11.40933 6.27360 4.03113 -1.325261 0.703337 0.302915
9.26872 4.32643 5.49907 0.963836 -1.340330 -1.384632
11.21081 6.37067 6.78045 1.311944 -0.174109 -0.729132
9.22588 4.38262 8.21978 -0.318936 -1.615243 -0.515540
11.23453 6.40135 9.48905 -0.407435 -0.065642 0.530663
9.30334 8.19087 0.06492 0.501131 0.718586 -2.602088
11.23745 10.27516 1.37018 1.549862 -0.347528 -1.516509
9.21013 8.28723 2.70801 0.577931 -0.964705 0.621074
11.22715 10.36932 4.01748 0.769219 -1.005096 1.989409
9.15914 8.34213 5.46781 0.658960 0.166107 -0.390737
11.12437 10.42020 6.79840 0.311918 0.457705 -0.743921
9.13868 8.40649 8.21145 -1.003362 0.784977 -1.178296
11.14222 10.49913 9.52649 -0.633258 -0.314069 -0.992280
2.39012 1.39197 5.39776 0.176601 -3.886457 -1.238193
0.36305 0.98096 1.30160 0.548253 -0.870225 0.871284
1.93122 3.34538 1.43800 -1.371957 0.810531 -2.463710
3.90280 3.07439 5.43733 0.127357 0.060559 -0.590245
2.39901 1.33636 2.67084 1.051968 0.496657 0.769115
0.34981 1.05856 4.02503 -0.551939 -0.708633 0.343725
1.76347 3.36838 4.02370 0.693995 1.379416 -1.478970
3.93824 2.99167 2.65067 0.521019 0.608539 0.322382
2.27616 1.54725 10.82913 -1.051632 -0.161028 1.143569
0.25298 1.10168 6.79084 -0.111315 -0.103021 -0.512870
1.77067 3.56374 6.89675 -0.875064 1.745332 2.786341
3.74890 3.22037 10.84729 -0.263297 0.017353 0.575637
2.26994 1.45145 8.14277 1.640923 1.663195 0.083380
0.25371 1.20892 9.48579 -1.237778 -0.493111 0.788140
1.62768 3.51861 9.49308 1.081482 0.340581 0.977418
3.84356 3.14947 8.08387 -1.102483 -1.002169 1.172417
2.23233 5.49621 5.36966 -0.030428 -0.319998 1.213157
0.26223 5.00258 1.30176 0.303470 -0.099893 0.564858
1.77934 7.46652 1.39102 0.469018 -0.580829 -1.152411
3.79938 7.16956 5.39617 -1.475494 -1.314460 0.125095
2.30928 5.45417 2.65411 -0.742997 -0.465473 1.408305
0.19940 5.14863 4.03538 0.873325 -1.868305 0.168527
1.68850 7.45290 4.07358 1.036827 0.275585 -0.602332
3.90293 7.07613 2.64859 -1.945064 2.079666 1.556923
2.13191 5.63125 10.88735 -0.672686 -0.125720 0.100763
0.16365 5.16626 6.76192 -1.007020 0.322397 0.269008
1.66535 7.59850 6.85195 -0.844087 -0.497645 -1.514573
3.64043 7.29598 10.81252 -0.715892 -0.036476 1.383321
2.11195 5.57144 8.12481 1.372353 0.575130 0.423363
0.13161 5.26663 9.50554 -1.283829 -0.634836 -0.258140
1.53442 7.58653 9.50683 1.343501 -3.172085 -0.726790
3.70911 7.19790 8.06727 -0.883988 -0.285893 1.396342
2.14722 9.54349 5.41180 -0.226682 0.309803 -0.195843
0.13543 9.08416 1.26274 0.282240 -0.194586 1.209861
1.71292 11.57577 1.40113 -1.205996 -0.798370 -1.278098
3.66115 11.22873 5.39378 -0.429067 -0.303342 0.390946
2.18062 9.49642 2.67399 -0.382729 -0.535362 0.734510
0.14177 9.11229 4.05105 -1.419850 1.078497 -0.232493
1.53566 11.51533 4.08206 0.575342 0.397978 -0.425176
3.70591 11.13147 2.63763 -0.172940 -0.172555 1.069164
2.29616 9.39480 0.00184 -0.162077 0.809691 2.133295
0.01952 9.25849 6.76118 -0.087279 -0.877259 0.132169
1.55204 11.70335 6.86143 -0.287734 -0.957197 -1.547413
3.50666 11.28740 10.85097 0.726420 1.345785 0.318600
2.01501 9.61912 8.01681 0.950979 0.334437 2.102450
-0.02631 9.27005 9.46809 -2.643309 1.017485 0.383033
1.39958 11.65928 9.54559 0.918587 -0.374412 -0.235671
3.59964 11.26843 8.13504 -1.076431 -0.916233 0.230201
6.52225 1.40965 5.42167 -0.066819 0.285669 -0.240142
4.58957 0.90790 1.29766 -1.470626 0.993660 0.872391
6.14331 3.43079 1.39243 -1.324558 -0.765257 -0.831893
8.03426 3.06454 5.37940 0.037607 0.423673 0.690124
6.49510 1.34161 2.67152 1.954039 1.033242 0.841649
4.54361 1.11579 4.01048 -0.665663 -1.666794 0.937443
5.94023 3.37400 4.07389 0.718711 0.555004 -0.142225
8.10599 2.99871 2.59934 -0.533183 -0.843730 1.839165
6.40979 1.54211 10.85033 -0.536901 0.213539 0.318298
4.43459 1.09654 6.72306 -0.531751 -0.212002 1.645947
5.96872 3.60434 6.83134 0.220967 -2.062113 -0.751909
7.88404 3.24329 10.87184 -0.328331 -0.586883 0.055119
6.39602 1.47350 8.12962 1.021819 1.100426 0.921703
4.37679 1.18821 9.51009 -0.259729 -0.886616 -0.042185
5.82309 3.53776 9.56383 0.275296 0.407414 -1.101186
8.01831 3.10813 8.11246 -1.148799 -0.043894 0.678538
6.42755 5.49647 5.41297 -0.407751 -0.425875 -0.036278
4.45003 5.00488 1.22329 0.853112 -0.812757 0.680431
5.99011 7.48682 1.48295 -0.833413 -0.805928 -2.130740
7.93364 7.14590 5.43561 -0.486208 -0.196226 -0.718905
6.43305 5.45853 2.70464 -0.148010 -1.123907 -0.219916
4.41148 5.10781 4.12158 -0.914118 -0.367956 -1.143778
5.85103 7.41674 4.05457 -0.088074 1.651546 0.512016
8.03829 7.02544 2.62971 -0.574446 0.320646 0.760294
6.28319 5.61543 10.84300 0.066503 -2.733916 -0.144236
4.30725 5.13636 6.76589 -1.000155 0.754671 0.273703
5.81896 7.62488 6.86776 0.243044 -1.322424 -1.819082
7.80435 7.29401 10.80737 0.124790 -0.524807 0.915596
6.30312 5.52424 8.12594 1.101991 0.846967 0.525644
4.26477 5.28271 9.48187 -0.133683 -1.296131 -0.045184
5.69308 7.55261 9.50242 0.294318 0.963289 -1.757935
7.88277 7.17407 8.06954 -0.689839 -0.250792 1.753023
6.30304 9.55174 5.42112 -0.411947 -0.349308 -0.270879
4.32112 9.05603 1.31276 -0.416211 -0.064918 0.256967
5.88800 11.53288 1.37616 -1.160247 -0.821951 -0.737561
7.83119 11.17012 5.40245 -0.036375 0.264469 -0.199114
6.31782 9.46674 2.65777 0.742932 0.745729 1.162778
4.28617 9.19439 4.04803 -0.135088 -0.972972 -0.138018
5.73840 11.50708 4.07789 -0.015202 0.774650 -0.088003
7.86942 11.09884 2.59555 0.641413 0.583905 1.733532
6.14825 9.68331 10.84885 -0.322981 -0.544111 0.380521
4.17367 9.16976 6.73412 -0.598174 1.446811 1.300257
5.72695 11.69109 6.85808 -0.321156 -1.371348 -1.065800
7.66874 11.32505 10.86483 0.292179 0.449279 0.001354
6.18201 9.61479 8.12392 0.483959 0.409105 0.689118
4.20915 9.25865 9.50027 -2.563250 1.085367 -0.317405
5.57977 11.62148 9.51404 0.156672 1.013208 0.156012
7.75269 11.25592 8.08194 -0.168283 0.334831 1.313828
10.63576 1.37658 5.45315 1.385521 -2.201954 -2.151477
8.70102 0.95866 1.21893 0.563704 -0.778131 2.286619
10.29378 3.42299 1.35905 -1.216762 -0.903637 -0.399966
12.18576 3.01153 5.41076 2.428354 1.442744 0.041141
10.67571 1.30216 2.70133 2.624358 2.026012 -0.148757
8.66489 1.04760 4.00014 -0.380276 -1.216193 0.481423
10.16699 3.35990 3.97690 -0.453885 0.749384 -0.444730
12.25435 3.04318 2.65057 -0.592041 -1.434779 0.772160
10.55561 1.58846 10.87215 -0.325596 -0.867379 -0.043582
8.54092 1.07381 6.73421 -0.010033 0.063625 1.032774
10.15779 3.54204 6.90359 -3.368116 2.557296 2.961167
12.06401 3.22531 10.86662 0.172588 0.056923 0.400657
10.59827 1.49224 8.12435 0.351900 0.302355 1.515592
8.53006 1.17663 9.50390 0.199082 -1.035794 0.170152
9.98045 3.52731 9.56852 0.530410 0.528011 -0.134923
12.13864 3.14437 8.10085 -0.291116 0.029419 1.124280
10.61700 5.46161 5.42234 -0.797949 -0.070899 -0.092911
8.58914 5.01602 1.31076 -0.311791 -0.337950 0.053189
10.14893 7.45535 1.41835 -0.966682 0.457302 -1.561191
12.11044 7.14769 5.38840 -0.520481 -0.047935 1.234104
10.53322 5.45524 2.70052 2.082224 0.511429 0.019017
8.55390 5.11236 4.02108 -0.219575 -1.166699 1.205788
10.01034 7.42028 4.06638 -0.267187 1.576848 0.181877
12.20585 7.07991 2.63655 -1.485731 -1.140972 0.506935
10.42867 5.61193 10.89566 -0.048601 0.562461 -0.656411
8.48235 5.16386 6.76489 -0.790373 -0.289242 0.461128
9.95137 7.55433 6.84547 0.385940 0.012549 -1.045226
11.96963 7.24799 10.83052 -0.378866 0.444923 1.080207
10.41877 5.54924 8.10401 2.742370 1.965729 1.566767
8.45488 5.22702 9.51937 -1.695860 0.357196 -0.028234
9.84862 7.60382 9.53272 1.039970 -0.073914 0.271458
12.01639 7.22787 8.12430 -0.971489 -1.068331 0.077265
10.43781 9.53717 5.42439 0.222017 0.466114 -0.311589
8.47412 9.08768 1.29311 0.397546 -0.739521 0.961371
10.05375 11.51789 1.41240 -1.187982 -0.111466 -1.721003
11.96262 11.22786 5.41373 -0.634751 -0.550675 -0.083702
10.49812 9.49826 2.71442 -0.173673 -0.862798 -0.285766
8.40445 9.16071 4.00893 0.354691 -1.192011 0.586819
9.88996 11.46670 4.01822 -0.341614 1.285317 0.636555
12.06086 11.09731 2.69158 0.330125 0.656782 -0.122836
10.34249 9.67164 10.84149 -0.361231 0.242202 1.452722
8.35964 9.18450 6.78944 -0.613753 0.391864 0.052960
9.88052 11.70491 6.86025 -0.217084 -1.306310 -1.231063
11.85145 11.37623 10.89136 -0.986005 -0.928329 0.127195
10.35739 9.65195 8.11175 0.297625 -0.568735 1.149017
8.29114 9.34639 9.48773 0.222578 -1.540129 0.468525
9.74881 11.61392 9.54250 0.043768 1.620996 0.092769
11.91458 11.27038 8.11713 -0.135373 0.066257 1.105086
2.02022 2.73950 5.70082 -2.320842 1.303145 -2.101364
1.50276 8.94454 9.77676 2.427172 1.889924 -2.577315
6.09272 6.94957 10.69847 -2.151211 2.138284 1.832133
4.01974 5.91249 2.43709 3.112219 -2.465243 1.257945
10.48761 2.90595 5.69166 -1.583444 1.456220 -3.070384
-----------------------------------------------------------------------------------
total drift: 0.014580 -0.006705 -0.015089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1633.5321700261 eV
energy without entropy= -1633.4256311405 energy(sigma->0) = -1633.49665706
d Force =-0.3103922E+01[-0.533E+01,-0.874E+00] d Energy =-0.3089677E+01-0.142E-01
d Force =-0.4120608E+02[-0.594E+02,-0.230E+02] d Ewald =-0.4906813E+02 0.786E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 6720 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------------
Iteration 5( 1) number of electron 1156.9999965 magnetization
--------------------------------------------
Iteration 5( 2) number of electron 1156.9999980 magnetization
--------------------------------------------
Iteration 5( 3) number of electron 1156.9999968 magnetization
--------------------------------------------
Iteration 5( 4) number of electron 1156.9999969 magnetization
--------------------------------------------
Iteration 5( 5) number of electron 1156.9999966 magnetization
--------------------------------------------
Iteration 5( 6) number of electron 1156.9999969 magnetization
--------------------------------------------
Iteration 5( 7) number of electron 1156.9999968 magnetization
--------------------------------------------
Iteration 5( 8) number of electron 1156.9999967 magnetization
--------------------------------------------
Iteration 5( 9) number of electron 1156.9999968 magnetization
--------------------------------------------
Iteration 5( 10) number of electron 1156.9999968 magnetization
--------------------------------------------
Iteration 5( 11) number of electron 1156.9999968 magnetization
--------------------------------------------
Iteration 5( 12) number of electron 1156.9999968 magnetization
--------------------------------------------
Iteration 5( 13) number of electron 1156.9999968 magnetization
--------------------------------------------
Iteration 5( 14) number of electron 1156.9999968 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 123.2182451 185.1457926 35.7149851 92.6655413 -39.2861878 52.9344815
in kB 118.8627036 178.6012247 34.4525251 89.3899825 -37.8974924 51.0633436
external PRESSURE = 110.6388178 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 9.99 kB
total pressure = 120.63 kB
Total+kin. 128.344 187.885 45.669 90.845 -38.990 49.921
energy-cutoff : 400.00
volume of cell : 1660.89
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.94912 0.31693 10.90237 0.906856 2.234918 -0.578202
3.16020 2.15880 1.33632 1.230234 -0.718586 -1.672662
1.16138 0.19793 2.72614 -0.674959 -1.069251 -0.543685
3.15386 2.18659 4.01545 0.041181 0.971580 1.114768
1.07293 0.20461 5.43832 0.476851 0.259088 0.601787
3.04012 2.30829 6.78982 2.437474 -0.765388 0.857371
0.98087 0.31086 8.19281 0.465496 -0.168265 -0.869642
3.03742 2.35912 9.47831 -0.562452 -0.312199 0.630073
0.81196 4.39230 10.90214 1.214174 0.842345 -0.505315
3.05767 6.26235 1.33730 -3.472549 -0.212461 -5.463687
1.02567 4.24416 2.68259 -0.150326 -0.575900 0.734233
3.04790 6.24613 4.07455 -0.692111 1.186366 1.068601
0.94527 4.30900 5.48648 -0.035341 -1.463763 -1.530958
2.90144 6.34870 6.78157 1.118893 0.252019 -0.818092
0.88773 4.34908 8.14478 -0.511571 0.566669 1.424132
2.92692 6.41490 9.45660 -0.425466 -0.891926 0.594538
0.96550 8.18589 0.01525 -2.456787 -0.149209 0.946548
2.87181 10.28044 1.31168 2.597431 1.252400 1.449473
0.89635 8.29545 2.68736 0.761230 0.278219 1.246673
2.93462 10.31406 4.02746 -0.329489 1.127552 0.940635
0.85239 8.37511 5.46519 0.340575 -0.345707 -1.120353
2.79564 10.45193 6.78302 1.012035 0.111487 -1.837182
0.74739 8.39481 8.13126 0.396269 1.232193 -0.514818
2.82754 10.48006 9.50618 -1.539334 -0.347372 -0.435679
5.38008 0.08581 0.04678 0.533344 -0.864527 -1.586082
7.31053 2.07954 1.35500 1.583600 0.649354 -1.370570
5.25401 0.15522 2.76332 1.057115 -0.797037 -0.857563
7.28035 2.17876 4.06022 0.871905 0.716074 -0.586558
5.30747 0.22082 5.50911 -1.316685 -0.521419 -2.020709
7.15848 2.25919 6.81323 2.124403 0.561828 -0.739148
5.14360 0.25230 8.18630 1.158098 1.512944 0.059520
7.25361 2.32720 9.51648 -1.595794 0.801162 0.007081
5.02685 4.40202 10.90254 -1.220734 -1.316066 -2.069499
7.19171 6.15826 1.27221 2.785024 1.956039 3.091102
5.24967 4.16277 2.70323 -0.333377 0.559440 0.305156
7.22364 6.28005 4.06019 0.166642 0.695530 -0.805694
5.13304 4.31144 5.47132 0.000604 -0.701530 -0.405693
7.08398 6.34414 6.74810 0.548967 0.906688 1.044469
5.04158 4.33127 8.12714 0.710172 0.733928 1.585876
7.05127 6.38579 9.43645 3.639512 -0.021018 -2.660959
4.82863 8.51970 10.89139 1.642460 0.352890 1.944037
7.09899 10.23752 1.31572 0.028145 1.136075 -1.046040
5.08494 8.29815 2.71169 1.468551 1.305480 0.624085
7.10068 10.28222 4.00789 -0.585569 1.827309 0.951531
5.01249 8.39319 5.44967 0.610945 -0.912076 0.083326
6.96560 10.40755 6.80136 1.510255 -0.089696 -0.918225
4.89945 8.41696 8.17853 1.293955 0.066109 -2.934281
6.96362 10.49881 9.46662 -0.343075 -0.343196 0.644763
9.57612 0.06122 0.01095 -0.528692 -0.197756 -0.879398
11.48918 2.12973 1.35355 0.505224 0.690606 -0.514310
9.50674 0.13430 2.70897 -2.307104 -0.562729 -0.707903
11.50706 2.17631 4.02513 -1.293310 1.319005 0.520525
9.43670 0.21998 5.42120 -1.979392 -1.122133 0.961022
11.34053 2.28494 6.76828 1.837888 -0.788310 1.996023
9.33466 0.32516 8.20538 0.298077 -0.566860 -2.004110
11.40586 2.40108 9.51309 -1.421155 -0.841300 -0.627600
9.40957 4.09855 0.01711 0.799329 0.541734 -0.084126
11.34667 6.19917 1.34551 1.019488 -0.195271 -0.228604
9.35842 4.17233 2.72831 0.096146 0.605232 -1.066140
11.41927 6.27722 4.03180 -1.700830 0.797060 0.588461
9.26076 4.34666 5.50124 1.253402 -1.896518 -0.931606
11.21628 6.37839 6.78483 1.084350 -0.250598 -0.800653
9.23038 4.38515 8.23931 -0.026942 -1.726314 -1.110696
11.23585 6.39802 9.49142 -0.631001 -0.043909 0.811740
9.30607 8.19951 0.06593 0.503572 0.763456 -2.767382
11.24331 10.28443 1.37729 1.475821 -0.549018 -1.436549
9.20051 8.28486 2.69640 0.960685 -0.850673 1.206690
11.21990 10.37513 4.02303 0.767913 -1.198473 2.238045
9.15244 8.34880 5.46195 0.819369 0.109535 -0.208819
11.13839 10.43054 6.80187 -0.273522 0.339260 -0.678516
9.14443 8.40193 8.21336 -0.998188 1.199418 -1.256989
11.14888 10.51999 9.52982 -0.876730 -1.020578 -0.836094
2.39018 1.36588 5.38866 0.637152 -4.538920 -2.618068
0.36445 0.98352 1.31330 0.382748 -0.766055 0.703030
1.91668 3.33006 1.43475 -1.298151 0.988878 -2.415636
3.89996 3.06819 5.44922 0.157427 0.302822 -0.889367
2.41689 1.33326 2.66957 0.709523 0.341176 0.716257
0.33756 1.05662 4.01679 -0.235993 -0.808979 0.464057
1.75299 3.37749 3.99456 1.014094 0.913423 -0.123826
3.92726 2.98835 2.66684 1.005996 1.119867 -0.094249
2.28118 1.53047 10.82606 -0.845933 0.336989 1.253063
0.25281 1.10561 6.80844 -0.072587 -0.250285 -0.788029
1.75480 3.58168 6.91312 -0.720293 2.200050 2.000608
3.75013 3.22628 10.84824 -0.362482 -0.167828 0.625962
2.28829 1.44975 8.14684 1.150053 1.349370 0.063147
0.25104 1.20701 9.49320 -1.179261 -0.468235 0.763027
1.63127 3.51674 9.48985 0.924550 0.433085 0.999076
3.83119 3.14143 8.09915 -0.470655 -0.444860 0.967788
2.22307 5.49904 5.36768 0.129335 -0.277517 1.328756
0.26596 5.00208 1.31114 0.148809 -0.024228 0.282764
1.76738 7.47367 1.37640 0.721659 -0.818573 -0.826567
3.79998 7.16874 5.40092 -1.325359 -1.194829 0.138910
2.32817 5.47093 2.65928 -0.938776 -0.851432 1.378525
0.19108 5.15056 4.04410 1.070961 -1.941659 -0.079402
1.69881 7.47026 4.06670 1.085907 0.013923 -0.537531
3.90545 7.08465 2.66067 -1.867207 2.274862 2.360982
2.13769 5.62717 10.89864 -0.706501 -0.061840 -0.134006
0.17210 5.17637 6.77048 -1.404135 0.471326 0.186229
1.64886 7.59765 6.84157 -0.563117 -0.622233 -1.363222
3.64081 7.30216 10.81680 -0.547072 -0.018162 1.164805
2.12147 5.58143 8.12267 1.079303 0.236048 0.464497
0.13614 5.26455 9.51286 -1.342627 -0.576848 -0.401551
1.54709 7.57912 9.48996 1.226047 -3.614447 -1.241603
3.70880 7.18694 8.06719 -0.626129 0.092914 1.362148
2.14951 9.54442 5.41447 -0.217835 0.464996 -0.240424
0.13407 9.08544 1.26504 0.124140 -0.025757 1.150392
1.69498 11.59726 1.38748 -0.746276 -1.382856 -0.915164
3.65991 11.23582 5.39642 -0.301056 -0.313532 0.422692
2.19766 9.50940 2.67295 -1.103513 -0.948843 0.683601
0.14199 9.08812 4.05985 -1.660545 1.744035 -0.515391
1.54476 11.52854 4.08077 0.292427 0.198647 -0.473901
3.69833 11.13306 2.65544 -0.064291 0.076160 0.718987
2.30117 9.38676 0.02017 -0.106950 1.227321 1.634980
0.01522 9.26004 6.76432 -0.104625 -0.822524 -0.113551
1.54633 11.70910 6.85087 -0.353248 -1.002301 -1.319429
3.50176 11.28131 10.86483 0.928505 1.539345 0.005306
2.02449 9.63180 7.99722 0.435930 -0.201226 2.761416
-0.04703 9.25917 9.46229 -2.180315 1.060754 0.369137
1.40332 11.66794 9.54991 0.781432 -0.594624 -0.343770
3.59284 11.26858 8.14852 -0.855437 -0.750873 -0.000699
6.51194 1.40469 5.42646 0.260934 0.647975 -0.141328
4.59815 0.90586 1.31722 -1.821328 1.254589 0.446558
6.14686 3.44000 1.37794 -1.213571 -1.038773 -0.544566
8.02647 3.06454 5.38608 0.207457 0.441647 0.669392
6.49684 1.34161 2.66981 1.689594 0.907873 0.941889
4.53951 1.12430 4.01158 -0.476220 -1.791502 1.019301
5.94995 3.37528 4.07501 0.455065 0.705278 -0.199166
8.09406 2.99179 2.59931 -0.267176 -0.598673 1.855841
6.41683 1.52445 10.85900 -0.485524 0.618783 0.032775
4.44589 1.09719 6.72776 -0.786290 -0.139839 1.718685
5.97066 3.62115 6.82433 0.269197 -2.406484 -0.515062
7.87805 3.25236 10.88904 -0.405248 -0.942410 -0.212340
6.40007 1.47788 8.13458 0.628516 0.827386 1.071693
4.37105 1.18489 9.52129 -0.035255 -0.923415 -0.097436
5.83416 3.54383 9.57488 0.107245 0.336279 -1.302915
8.02067 3.08872 8.13177 -0.941069 0.406387 0.551761
6.42614 5.49999 5.42624 -0.308462 -0.347071 -0.401252
4.45719 5.00640 1.21189 1.214245 -1.280881 0.915187
5.97640 7.49357 1.50848 -0.137377 -1.526997 -3.593596
7.92894 7.15554 5.44751 -0.497855 -0.399671 -0.949742
6.44514 5.47714 2.70866 -0.646188 -1.748860 -0.332802
4.40846 5.10180 4.15318 -0.993925 -0.036182 -2.077737
5.86330 7.41862 4.04854 -0.362721 1.880868 0.702918
8.04786 7.02098 2.63183 -0.685879 0.346875 0.695245
6.28665 5.60041 10.83778 0.161193 -1.761772 0.066801
4.30805 5.13774 6.77903 -1.095425 0.770123 -0.065861
5.80886 7.62952 6.86283 0.446191 -1.469672 -1.663881
7.80676 7.29481 10.80741 -0.483011 -0.727305 0.982022
6.31901 5.52092 8.12641 0.576390 0.572647 0.534635
4.26582 5.28687 9.48731 0.042602 -1.359764 -0.139824
5.69579 7.55733 9.48463 0.365602 0.747023 -0.836942
7.87064 7.16083 8.07104 -0.247511 0.176248 1.864780
6.30154 9.55750 5.43073 -0.489865 -0.386144 -0.488497
4.31467 9.06105 1.32685 -0.290092 -0.084766 0.049617
5.88358 11.53887 1.36487 -0.963292 -1.141902 -0.468288
7.82457 11.16350 5.40800 0.262481 0.471831 -0.326416
6.33041 9.47358 2.66099 0.260924 0.456052 1.045537
4.27050 9.19629 4.05267 0.359092 -1.114747 -0.120998
5.74659 11.51839 4.07768 -0.231151 0.716556 -0.047343
7.86035 11.08797 2.60656 1.076598 1.030686 1.406962
6.14051 9.67472 10.85568 -0.143743 -0.408219 0.178950
4.16537 9.16015 6.74225 -0.618727 1.725667 1.094813
5.71810 11.69216 6.85783 -0.145959 -1.486431 -0.920323
7.66045 11.31411 10.87200 0.677634 0.780801 -0.208404
6.19211 9.62223 8.12427 0.009243 0.051706 0.705441
4.21421 9.24292 9.49741 -2.853459 1.532800 -0.400106
5.58139 11.62272 9.51076 0.017540 1.007072 0.231240
7.73953 11.25608 8.09195 0.408682 0.815484 1.230565
10.63293 1.35042 5.46264 1.645266 -2.486849 -2.818772
8.69925 0.95761 1.20847 0.735141 -0.978192 2.493558
10.28657 3.42963 1.34188 -0.948734 -1.169974 0.120251
12.18378 2.99710 5.42050 3.345467 1.875311 -0.384927
10.68089 1.30921 2.70794 2.197764 1.538320 -0.397066
8.64964 1.04393 3.99654 -0.113778 -1.334728 0.507845
10.18441 3.36232 3.93848 -0.602118 0.588370 0.727062
12.23481 3.05024 2.66509 -0.096475 -1.225761 0.314023
10.54893 1.58226 10.88433 -0.030309 -0.586733 -0.284594
8.53029 1.06834 6.73761 0.026737 0.099813 1.060788
10.15062 3.55692 6.91848 -3.506273 2.645902 2.867629
12.05657 3.22234 10.86915 0.486207 0.294653 0.557854
10.62156 1.49521 8.12445 -0.313292 -0.021756 1.795613
8.51622 1.16918 9.51050 0.666566 -1.230539 0.192076
9.98556 3.53388 9.58400 0.509700 0.358555 -0.276196
12.12749 3.13722 8.12230 0.284494 0.661851 0.773915
10.63046 5.45241 5.43782 -0.921146 0.095267 -0.345200
8.58985 5.01866 1.31452 -0.409379 -0.365749 -0.007888
10.13091 7.45981 1.41921 -0.458891 0.306842 -1.566711
12.11350 7.15243 5.38933 -0.598752 -0.121006 1.426328
10.52796 5.47986 2.71818 1.916177 0.072724 -0.390425
8.54498 5.10645 4.03059 -0.146349 -1.055515 1.190497
10.01433 7.42197 4.07643 -0.458576 1.708348 0.106548
12.20614 7.08441 2.64953 -1.483185 -1.155557 0.177769
10.41804 5.60611 10.90845 0.302793 0.952484 -0.851892
8.48542 5.15998 6.78366 -1.087105 0.008241 0.237436
9.92747 7.54634 6.84749 0.791129 -0.004310 -1.015887
11.97363 7.23915 10.83873 -0.485686 0.444025 1.012686
10.42531 5.56924 8.11519 2.308208 1.492839 1.758348
8.44835 5.20999 9.53359 -1.738732 0.676527 -0.214866
9.84377 7.62225 9.54127 1.156804 -0.429293 0.360110
11.99414 7.22790 8.14389 -0.452864 -0.727471 -0.264731
10.42400 9.53461 5.43358 0.566869 0.809585 -0.398365
8.47745 9.09429 1.30286 0.366881 -0.772052 0.722676
10.05458 11.51586 1.40558 -1.289185 -0.001275 -1.515005
11.94893 11.23679 5.42084 -0.427176 -0.594764 -0.150544
10.50962 9.51696 2.72944 -0.792485 -1.600569 -0.646357
8.38626 9.14884 4.01176 0.651071 -1.185630 0.534058
9.89425 11.46935 4.00614 -0.601043 1.284659 0.782611
12.06106 11.08763 2.71696 0.757046 1.123207 -0.581134
10.34482 9.67000 10.84397 -0.259367 0.503647 1.502745
8.35955 9.18336 6.79993 -0.639007 0.470821 0.020676
9.87356 11.71727 6.86063 -0.127362 -1.588984 -1.052075
11.84233 11.38769 10.89930 -0.867128 -1.005029 0.126551
10.38365 9.66953 8.11593 -0.623947 -1.275381 1.172856
8.28114 9.34218 9.49490 0.346214 -1.419885 0.384820
9.76025 11.62408 9.54745 -0.356232 1.722722 0.070754
11.90091 11.26022 8.14131 0.716181 0.986935 0.683509
1.99899 2.59005 5.82186 -2.989653 1.635137 -2.058436
1.50915 8.86630 9.81003 2.617194 2.166979 -2.655189
6.09522 6.86857 10.57448 -2.708056 1.998372 2.101285
4.06222 5.98914 2.31116 3.935128 -2.385604 1.823189
10.55068 2.84574 5.73246 -2.316483 2.090222 -3.483729
-----------------------------------------------------------------------------------
total drift: 0.027182 -0.042606 -0.019890
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1632.0684568958 eV
energy without entropy= -1631.9500632589 energy(sigma->0) = -1632.02899235
d Force =-0.1532083E+01[-0.232E+01,-0.743E+00] d Energy =-0.1463713E+01-0.684E-01
d Force =-0.3314871E+02[-0.412E+02,-0.251E+02] d Ewald =-0.4139352E+02 0.824E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 8064 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------------
Iteration 6( 1) number of electron 1156.9999751 magnetization
--------------------------------------------
Iteration 6( 2) number of electron 1156.9999782 magnetization
--------------------------------------------
Iteration 6( 3) number of electron 1156.9999758 magnetization
--------------------------------------------
Iteration 6( 4) number of electron 1156.9999761 magnetization
--------------------------------------------
Iteration 6( 5) number of electron 1156.9999759 magnetization
--------------------------------------------
Iteration 6( 6) number of electron 1156.9999761 magnetization
--------------------------------------------
Iteration 6( 7) number of electron 1156.9999760 magnetization
--------------------------------------------
Iteration 6( 8) number of electron 1156.9999758 magnetization
--------------------------------------------
Iteration 6( 9) number of electron 1156.9999761 magnetization
--------------------------------------------
Iteration 6( 10) number of electron 1156.9999759 magnetization
--------------------------------------------
Iteration 6( 11) number of electron 1156.9999760 magnetization
--------------------------------------------
Iteration 6( 12) number of electron 1156.9999760 magnetization
--------------------------------------------
Iteration 6( 13) number of electron 1156.9999760 magnetization
--------------------------------------------
Iteration 6( 14) number of electron 1156.9999760 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 118.9476581 179.1471058 36.6748686 90.9430918 -41.3990404 50.2718531
in kB 114.6872873 172.7305599 35.3612779 87.6857659 -39.9162432 48.4712566
external PRESSURE = 107.5930417 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 10.07 kB
total pressure = 117.66 kB
Total+kin. 125.381 181.122 46.490 89.181 -39.968 46.969
energy-cutoff : 400.00
volume of cell : 1661.69
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.94855 0.30827 10.89555 0.925306 2.551451 -0.517127
3.17380 2.16407 1.33379 0.747163 -0.930296 -1.559547
1.17091 0.20910 2.72403 -1.024151 -1.290730 -0.405059
3.15511 2.18511 4.00984 -0.345599 0.843317 1.688856
1.07137 0.20758 5.42955 0.525674 0.086683 0.697342
3.05470 2.31460 6.79082 0.964463 -0.869210 0.069908
0.97001 0.30836 8.19603 1.093644 0.017128 -0.892845
3.04173 2.36001 9.47981 -0.822948 -0.597447 0.690924
0.81289 4.39097 10.89253 1.213606 0.669981 -0.307485
3.06635 6.27571 1.32396 -2.840027 -0.243524 -3.044271
1.02299 4.24963 2.67309 -0.025397 -0.588058 1.033305
3.05361 6.25243 4.09318 -0.671371 1.190157 0.084966
0.94010 4.31601 5.48881 0.111486 -1.647779 -1.481648
2.91747 6.34667 6.77907 0.614684 0.371171 -0.809522
0.88143 4.35018 8.13770 -0.445466 0.762590 2.001191
2.92373 6.41396 9.45332 -0.638428 -0.814048 0.511589
0.95471 8.19314 0.01291 -1.183881 0.286501 -0.777891
2.86211 10.29393 1.31160 2.643334 1.100486 1.570627
0.89119 8.30708 2.67808 1.090845 -0.083188 1.479069
2.93586 10.31610 4.03368 -0.653889 1.248747 0.889926
0.84948 8.38580 5.45574 0.701850 -0.573474 -0.877969
2.81148 10.46541 6.77337 0.414485 -0.094088 -1.394077
0.73876 8.38965 8.11603 0.822109 1.495266 0.151182
2.83597 10.47530 9.50540 -2.289985 -0.878251 -0.313189
5.37763 0.09060 0.05097 0.479684 -1.025331 -1.533782
7.32174 2.07150 1.35161 1.381998 0.622193 -0.973883
5.24263 0.15524 2.77086 1.521963 -0.735826 -0.799489
7.26620 2.17871 4.07288 1.215689 0.737160 -0.869424
5.31093 0.22502 5.51203 -1.398770 -0.709486 -2.129923
7.16376 2.25737 6.82457 2.088264 0.580890 -0.881430
5.13817 0.24345 8.19000 1.472587 1.765082 0.101000
7.27155 2.32371 9.52953 -2.149672 0.811843 -0.089947
5.03028 4.39181 10.88845 -0.826696 -0.941388 -2.120480
7.20245 6.15785 1.26217 2.646968 1.990007 3.099189
5.26504 4.15262 2.69350 -0.297100 0.714471 0.656736
7.22952 6.29427 4.07214 0.128051 0.429848 -1.213006
5.14246 4.32585 5.46644 -0.170839 -1.064842 -0.072988
7.10145 6.34751 6.74239 0.178854 0.686237 1.429372
5.03886 4.33458 8.11518 0.914625 0.585675 2.066791
7.05245 6.38311 9.41775 3.771383 -0.186631 -1.703952
4.82417 8.52951 10.89086 1.390550 0.639119 2.419302
7.11116 10.24023 1.30824 -0.436416 1.142942 -0.750272
5.08906 8.30981 2.71857 1.087795 1.217442 0.451845
7.10307 10.28437 4.00420 -0.572566 1.855530 1.296755
5.02062 8.40696 5.44304 0.261523 -1.255482 0.394291
6.97889 10.41121 6.80815 1.180928 -0.191945 -1.015690
4.88839 8.42187 8.16753 1.299994 0.113698 -3.006338
6.96464 10.51561 9.45899 -0.487074 -0.838247 1.049310
9.30718 0.34540 10.91575 -0.405130 -0.133514 -0.713653
11.49637 2.13049 1.35573 0.253661 0.627048 -0.381292
9.50678 0.13262 2.70524 -2.048651 -0.388722 -0.672497
11.51355 2.17975 4.02300 -1.664982 1.305369 0.675407
9.42842 0.21905 5.40562 -1.887342 -1.187591 1.213552
11.35115 2.27776 6.76859 0.301095 0.168318 0.798922
9.33844 0.33564 8.20560 0.334099 -0.665778 -2.152729
11.41890 2.41497 9.51092 -1.803102 -1.314337 -0.081693
9.40954 4.08845 0.01710 0.779936 0.974889 -0.032667
11.35459 6.19999 1.34932 0.611269 -0.219587 0.015053
9.35684 4.16386 2.71997 0.180099 0.951825 -1.002900
11.42614 6.28353 4.04070 -1.863092 0.660350 0.565556
9.25413 4.36594 5.50045 1.736367 -2.527508 -0.516949
11.22527 6.38783 6.78431 0.869462 -0.421883 -0.558666
9.23036 4.38428 8.25553 0.422715 -1.518611 -1.487288
11.23993 6.39943 9.49680 -0.933797 -0.076370 0.970205
9.31162 8.21008 0.06525 0.401200 0.614175 -2.840689
11.24988 10.29534 1.38034 1.450870 -0.736527 -1.043428
9.19287 8.28119 2.68338 1.413882 -0.562452 1.763599
11.21374 10.37483 4.03069 0.784894 -1.127844 2.408459
9.15136 8.35563 5.45784 0.982844 -0.018243 -0.152552
11.14994 10.44441 6.80817 -0.604197 0.253339 -0.738573
9.14870 8.40750 8.20970 -0.844280 1.120367 -0.823688
11.14928 10.53923 9.53355 -0.947983 -1.537448 -0.484592
2.39114 1.32824 5.37705 1.338590 -3.159772 -2.515773
0.36178 0.98423 1.32270 0.400487 -0.733691 0.577630
1.89902 3.31625 1.43200 -0.971538 0.990171 -2.431328
3.88998 3.05957 5.45749 0.149839 0.524816 -0.899924
2.43381 1.33173 2.67618 0.535364 0.293499 0.387525
0.32325 1.04885 4.00898 0.055727 -0.759102 0.582874
1.74843 3.39119 3.97308 1.195329 0.565500 0.340640
3.92113 2.99063 2.68052 1.353869 1.410306 -0.527381
2.28312 1.51387 10.82187 -0.491765 0.864106 1.466382
0.25238 1.11282 6.81480 0.008861 -0.444599 -0.706849
1.74021 3.60549 6.93719 0.195270 1.568526 1.113644
3.74968 3.23501 10.84773 -0.435886 -0.326530 0.751882
2.30746 1.45920 8.15725 0.528086 0.759579 -0.164650
0.24939 1.20539 9.51106 -1.191727 -0.426475 0.391999
1.64081 3.51006 9.48799 0.594560 0.708075 1.037994
3.82166 3.13625 8.11101 0.191150 0.032341 0.782029
2.21284 5.50540 5.36770 0.303656 -0.336203 1.534463
0.26821 5.00318 1.31433 0.024464 -0.013860 0.183401
1.75833 7.47719 1.36382 0.771737 -0.956519 -0.610365
3.79546 7.16780 5.39934 -0.969363 -0.912044 0.448184
2.33755 5.48976 2.66983 -0.452378 -0.974111 0.679677
0.18981 5.14472 4.05827 1.017438 -1.820894 -0.369105
1.71081 7.47387 4.05557 0.845113 0.197676 -0.383684
3.90531 7.09894 2.68252 -1.935233 0.309143 1.382633
2.40959 5.32802 0.00262 -0.497491 0.147004 -0.357017
0.17893 5.18532 6.78602 -1.730217 0.540347 -0.079434
1.63266 7.59656 6.82747 -0.335339 -0.654917 -1.192898
3.63903 7.30597 10.82556 -0.514842 -0.139501 0.866824
2.13319 5.59164 8.11765 0.728304 -0.100198 0.659288
0.13553 5.25895 9.51325 -1.237461 -0.574938 -0.368797
1.56137 7.56742 9.46590 0.388740 -2.830070 -0.390432
3.70702 7.17505 8.06817 -0.260344 0.580493 1.323293
2.15063 9.55375 5.41851 -0.281981 0.421712 -0.452512
0.13323 9.08942 1.27423 -0.027867 0.051496 0.973728
1.67712 11.61305 1.37437 -0.295875 -1.768048 -0.467804
3.65153 11.25321 5.39688 -0.033052 -0.459915 0.402975
2.21237 9.52077 2.67171 -1.634491 -1.166093 0.856329
0.14617 9.07665 4.06260 -1.870987 2.096512 -0.605395
1.55379 11.54696 4.08138 0.088190 -0.070072 -0.624297
3.69473 11.13730 2.67705 -0.005439 0.271904 0.307440
2.30224 9.37872 0.04068 -0.506072 1.218408 2.014637
0.00297 9.26193 6.76983 -0.013109 -0.826258 -0.402370
1.54630 11.71108 6.83661 -0.596635 -0.784816 -0.939458
3.50167 11.28297 10.87573 0.831724 1.448858 -0.152432
2.03319 9.64472 7.98679 0.198306 -0.301716 1.878916
-0.07145 9.25806 9.46526 -1.276288 0.574201 0.732235
1.40754 11.67922 9.55446 0.619103 -0.740526 -0.449104
3.58675 11.27261 8.16464 -0.609007 -0.561518 -0.327906
6.50674 1.40514 5.42535 0.387855 0.796011 0.149018
4.60807 0.90821 1.33707 -2.089584 1.458799 0.062568
6.14676 3.43640 1.36080 -1.329781 -0.961284 -0.318678
8.02377 3.06726 5.38848 0.085969 0.315186 0.721261
6.50844 1.34292 2.68004 1.327573 0.758872 0.732303
4.54045 1.12337 4.01739 -0.415376 -1.634654 1.027489
5.95659 3.38792 4.07496 0.323668 0.550547 -0.134211
8.08734 2.98931 2.59867 -0.191836 -0.479504 1.848094
6.41939 1.51207 10.87120 -0.335773 0.939171 -0.215432
4.45923 1.08868 6.73771 -1.030696 0.144098 1.704013
5.97452 3.63143 6.82514 0.250198 -2.631055 -0.566462
7.87558 3.25497 10.89597 -0.401237 -1.192141 -0.236578
6.40783 1.48914 8.14810 0.165660 0.355699 0.986421
4.36869 1.17758 9.53934 0.113682 -0.800576 -0.249163
5.84632 3.55023 9.58483 -0.099535 0.226266 -1.490645
8.02224 3.07031 8.14953 -0.599710 0.889580 0.398931
6.42725 5.49879 5.43315 -0.050570 -0.038010 -0.494107
4.46348 5.00942 1.20706 0.758036 -1.171070 0.937979
5.95715 7.49087 1.52602 0.365497 -1.623333 -4.035597
7.92660 7.16416 5.46118 -0.482456 -0.474694 -1.168288
6.45129 5.48985 2.71289 -0.683846 -2.052994 -0.445173
4.40754 5.10361 4.18013 -1.113344 0.058040 -2.323400
5.87034 7.41848 4.04118 -0.467450 2.125728 1.004148
8.05906 7.02610 2.63251 -1.023330 0.126114 0.720037
6.29184 5.59030 10.83501 0.174124 -0.487022 -0.108541
4.31421 5.14020 6.79553 -1.234399 0.782660 -0.606969
5.80450 7.62811 6.85868 0.434433 -1.343555 -1.613148
7.81325 7.30011 10.80881 -1.241924 -1.009503 0.909034
6.33396 5.51974 8.12503 0.109194 0.320266 0.438227
4.26702 5.29071 9.47913 0.111086 -1.409472 0.070549
5.69702 7.56894 9.46742 0.715718 0.282139 -0.375635
7.85402 7.15318 8.08057 0.341764 0.668686 1.672791
6.30038 9.55993 5.43670 -0.381051 -0.251454 -0.593435
4.30594 9.06652 1.34105 -0.013375 -0.084387 -0.098369
5.87540 11.54293 1.34948 -0.659040 -1.399130 -0.059372
7.82976 11.15736 5.41847 0.248282 0.459882 -0.512971
6.34203 9.48803 2.67249 -0.306250 -0.041996 0.720352
4.25032 9.19407 4.06039 0.950822 -1.249567 -0.165814
5.75661 11.53438 4.07281 -0.329901 0.504021 0.178191
7.85089 11.08062 2.62567 1.455146 1.464320 0.863740
6.13384 9.66726 10.85452 0.097637 -0.146983 0.249319
4.15440 9.15851 6.74862 -0.327268 1.727803 0.773862
5.70834 11.68566 6.85126 0.088997 -1.456694 -0.699193
7.66065 11.31385 10.87554 0.727509 0.802541 -0.326297
6.19793 9.63205 8.13031 -0.301796 -0.300673 0.529209
4.20830 9.23466 9.49114 -2.643607 1.552108 -0.260993
5.58420 11.62336 9.50749 -0.069267 1.062563 0.324790
7.72556 11.25717 8.10454 0.993555 1.207269 1.015250
10.63605 1.32336 5.46865 2.002847 -1.456629 -2.585905
8.69901 0.95355 1.20498 0.854109 -1.110462 2.616783
10.27369 3.43739 1.32816 -0.565735 -1.458663 0.480522
12.19083 2.98762 5.42571 2.913192 1.850104 -0.188969
10.68953 1.31688 2.71422 1.606473 0.976026 -0.649972
8.63565 1.03226 3.99539 0.085160 -1.247618 0.577592
10.19821 3.36885 3.90289 -0.667123 0.427872 0.596557
12.21907 3.04497 2.67759 0.507222 -0.705615 -0.134123
10.54284 1.57934 10.89514 0.126685 -0.429639 -0.434092
8.52089 1.05541 6.74470 -0.013090 0.306615 0.973525
10.13812 3.58262 6.93792 -2.588157 1.586416 2.652163
12.04863 3.22621 10.87739 0.712412 0.401318 0.518861
10.63977 1.49688 8.12398 -0.817725 -0.299249 1.969138
8.50594 1.16061 9.51802 1.051902 -1.370359 0.176424
9.99720 3.53756 9.59479 0.245520 0.377192 -0.393702
12.11451 3.13019 8.14445 0.930696 1.274525 0.221981
10.64766 5.44550 5.44851 -1.066924 0.316951 -0.407432
8.58468 5.02261 1.31588 -0.333590 -0.475924 0.027879
10.11775 7.46284 1.42218 -0.130879 0.293904 -1.695695
12.12435 7.15271 5.39199 -0.721447 -0.061839 1.555009
10.52207 5.50287 2.73818 1.801157 -0.305637 -0.837959
8.54166 5.10865 4.04229 -0.171000 -0.942297 1.079626
10.01958 7.42849 4.08761 -0.582882 1.751095 0.135228
12.19935 7.08387 2.66558 -1.126344 -0.859064 -0.112605
10.40363 5.60888 10.91397 0.644868 1.160073 -0.853976
8.48207 5.15589 6.80100 -1.175182 0.254274 0.081424
9.91045 7.53803 6.85141 1.014536 0.087898 -1.068190
11.97540 7.23407 10.84955 -0.459538 0.502344 0.937222
10.43831 5.59289 8.13064 1.509025 0.712049 1.745901
8.43296 5.20022 9.54971 -1.429959 0.637576 -0.556390
9.84470 7.63738 9.55213 1.123317 -0.517986 0.227029
11.97253 7.22459 8.16299 0.250672 -0.110514 -0.633777
10.40979 9.53893 5.44797 0.887584 1.049983 -0.510863
8.47935 9.10563 1.31321 0.358449 -0.815910 0.440534
10.05581 11.50500 1.40330 -1.590149 0.391864 -1.436139
11.93939 11.25342 5.42968 -0.373747 -0.818845 -0.188708
10.51774 9.53325 2.74237 -1.283918 -2.299225 -1.003702
8.37900 9.13477 4.01773 0.640319 -0.978162 0.509447
9.89941 11.47079 3.98951 -0.915150 1.457884 1.198782
12.05511 11.07975 2.74573 1.336571 1.609180 -1.183246
10.34796 9.67520 10.84965 -0.235826 0.654219 1.512685
8.35990 9.17720 6.81364 -0.717259 0.677751 -0.048239
9.86405 11.72723 6.85419 0.014723 -1.859303 -0.704452
11.83425 11.40278 10.91014 -0.837166 -1.169630 0.044577
10.41446 9.68147 8.12649 -1.478459 -1.695673 1.081004
8.27556 9.33153 9.50967 0.330328 -1.016288 0.102259
9.76522 11.63917 9.55208 -0.500957 1.626267 -0.041198
11.89568 11.25544 8.16285 1.223105 1.716150 0.283373
1.87905 2.53897 5.84366 -2.322779 1.176488 -1.306362
1.59771 8.92621 9.74552 2.116832 1.920960 -2.301056
5.99889 6.89556 10.50767 -2.541154 1.211480 1.953713
4.25901 5.96157 2.25433 2.584025 -0.582979 1.423327
10.50822 2.87863 5.64534 -1.899641 1.849779 -2.092837
-----------------------------------------------------------------------------------
total drift: 0.048548 -0.062755 -0.031072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1634.2971773402 eV
energy without entropy= -1634.1658521725 energy(sigma->0) = -1634.25340228
d Force = 0.2130792E+01[ 0.106E+01, 0.320E+01] d Energy = 0.2228720E+01-0.979E-01
d Force =-0.9128193E+01[-0.181E+02,-0.184E+00] d Ewald =-0.1965370E+02 0.105E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 9408 0
maximum distance moved by ions : 0.22E-01
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------------
Iteration 7( 1) number of electron 1156.9999924 magnetization
--------------------------------------------
Iteration 7( 2) number of electron 1156.9999906 magnetization
--------------------------------------------
Iteration 7( 3) number of electron 1156.9999922 magnetization
--------------------------------------------
Iteration 7( 4) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 5) number of electron 1156.9999920 magnetization
--------------------------------------------
Iteration 7( 6) number of electron 1156.9999916 magnetization
--------------------------------------------
Iteration 7( 7) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 8) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 9) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 10) number of electron 1156.9999918 magnetization
--------------------------------------------
Iteration 7( 11) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 12) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 13) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 14) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 15) number of electron 1156.9999919 magnetization
--------------------------------------------
Iteration 7( 16) number of electron 1156.9999919 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 110.1599629 163.6987492 39.5426042 92.1922150 -48.4021589 48.4016093
in kB 106.1557213 157.7484083 38.1052567 88.8410891 -46.6427726 46.6422430
external PRESSURE = 100.6697955 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 11.10 kB
total pressure = 111.77 kB
Total+kin. 118.783 166.647 49.880 89.409 -46.353 45.720
energy-cutoff : 400.00
volume of cell : 1662.61
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95169 0.30493 10.88666 0.628753 2.526523 -0.470087
3.18398 2.16786 1.33202 0.218748 -1.145560 -1.312829
1.17757 0.21464 2.72352 -1.253284 -1.321174 -0.376114
3.15674 2.18408 4.00664 -0.863192 0.755876 2.130140
1.07230 0.20828 5.42060 0.379960 -0.021839 0.918353
3.06776 2.32118 6.79739 -0.653189 -1.120171 -0.789472
0.96330 0.30281 8.20093 1.521477 0.231988 -0.959406
3.04327 2.36034 9.48723 -1.091445 -0.957488 0.643175
0.81449 4.39114 10.88066 1.083225 0.479000 -0.091666
3.06923 6.28600 1.30717 -2.018577 -0.274786 -1.107243
1.02445 4.25429 2.66084 -0.068946 -0.606639 1.261138
3.05512 6.26058 4.10876 -0.700156 0.989014 -0.722203
0.93339 4.31824 5.48912 0.357907 -1.796123 -1.417438
2.93294 6.34932 6.77717 0.147302 0.343873 -0.790707
0.87093 4.35840 8.13596 -0.350562 0.879250 2.553989
2.91965 6.41316 9.45168 -0.890481 -0.589793 0.398120
0.94321 8.20374 0.01185 -0.021854 0.592796 -1.983440
2.85668 10.30803 1.30792 2.434672 0.713891 1.561192
0.88895 8.31990 2.67519 1.280791 -0.447306 1.338104
2.93530 10.32087 4.03956 -0.906915 1.304508 0.853881
0.85248 8.39022 5.45014 0.852546 -0.608859 -1.008767
2.82500 10.47410 6.76009 -0.173543 -0.210490 -0.648843
0.73434 8.39104 8.09596 1.214049 1.502899 1.235973
2.83991 10.46767 9.50291 -2.987511 -1.609486 -0.178241
5.37711 0.09293 0.05596 0.337072 -1.109214 -1.596292
7.33012 2.07027 1.34726 1.250310 0.470305 -0.535045
5.23663 0.15880 2.78056 1.713664 -0.773762 -0.919325
7.25168 2.18133 4.08792 1.671373 0.772084 -1.208836
5.31250 0.23028 5.51043 -1.366042 -0.880232 -1.910686
7.17521 2.25632 6.83636 1.844636 0.547083 -0.994135
5.12943 0.23784 8.18879 1.844527 1.798152 0.431540
7.28431 2.32579 9.54154 -2.544839 0.476692 -0.251973
5.02681 4.37844 10.87016 -0.171291 -0.202948 -1.921406
7.21845 6.16539 1.25811 2.325207 1.730693 2.567232
5.27872 4.14288 2.68675 -0.302062 0.773132 0.846808
7.23775 6.31278 4.08215 -0.022451 -0.049613 -1.428060
5.14736 4.33801 5.46040 -0.156542 -1.337139 0.339825
7.11868 6.35514 6.74080 -0.185243 0.257164 1.626092
5.03897 4.33680 8.10501 1.078413 0.370984 2.385759
7.05325 6.38048 9.39701 3.049902 -0.074160 0.143500
4.82572 8.53779 10.89057 0.882781 0.977254 2.596253
7.11696 10.24008 1.29839 -0.555122 1.330485 -0.282546
5.09188 8.31917 2.72527 0.689067 1.233643 0.103333
7.10103 10.28776 4.00593 -0.306491 1.880055 1.369785
5.02826 8.41105 5.43964 -0.162175 -1.198944 0.521923
6.99076 10.41397 6.81157 0.916564 -0.084026 -0.806892
4.87703 8.43042 8.15144 1.308976 0.251162 -2.378335
6.96352 10.52668 9.45691 -0.443905 -1.019802 1.390133
9.31053 0.34504 10.91826 -0.324434 -0.205808 -0.667717
11.50189 2.13363 1.36083 0.172241 0.491989 -0.440121
9.50664 0.13210 2.70229 -1.750018 -0.174715 -0.570585
11.52022 2.18698 4.02468 -1.888655 1.125213 0.659075
9.41841 0.21332 5.39553 -1.793387 -1.214281 1.267214
11.35436 2.27602 6.77039 -0.718076 0.675070 -0.014649
9.33693 0.34998 8.20524 0.427114 -0.931381 -2.035476
11.42929 2.42691 9.51037 -2.148631 -1.753186 0.540469
9.40775 4.08031 0.01557 0.807991 1.451058 -0.008171
11.36051 6.19535 1.35720 0.429689 0.032958 0.075043
9.35827 4.15852 2.71227 0.140646 1.207615 -0.987988
11.43051 6.29054 4.05097 -1.911161 0.544715 0.418491
9.24842 4.37971 5.49666 2.135401 -2.990473 -0.027940
11.23372 6.39679 6.78233 0.791995 -0.609498 -0.116421
9.22435 4.38369 8.26879 0.891110 -1.200873 -1.821377
11.23826 6.40361 9.50396 -0.975149 0.135188 1.337259
9.31791 8.22371 0.06363 0.275811 0.359201 -2.945711
11.25623 10.30727 1.38326 1.386045 -0.959260 -0.686670
9.18469 8.27412 2.67525 2.027290 -0.050278 2.082272
11.21337 10.37906 4.04197 0.556034 -1.236222 2.271142
9.15289 8.36713 5.45621 1.113899 -0.229072 -0.233486
11.16180 10.45872 6.81218 -0.931422 0.107683 -0.665143
9.15176 8.41177 8.19942 -0.568376 1.015960 0.047342
11.14378 10.55748 9.53657 -0.923817 -1.852639 -0.119864
2.39821 1.28517 5.36000 1.857598 -0.744316 -1.309945
0.36473 0.98264 1.32603 0.275295 -0.581798 0.560673
1.87590 3.30955 1.42107 -0.410368 0.721032 -2.321801
3.88718 3.05355 5.46565 -0.109874 0.572106 -0.821911
2.45561 1.32520 2.68015 0.207132 0.259313 0.131674
0.31016 1.04493 4.00550 0.374113 -0.754430 0.612660
1.74012 3.40299 3.94730 1.485934 0.184635 0.679167
3.91490 2.99685 2.69729 1.615038 1.638632 -1.056122
2.27650 1.49124 10.81487 0.022840 1.555916 1.681340
0.24807 1.11636 6.81351 0.109301 -0.575881 -0.508494
1.72812 3.63165 6.96310 1.431276 0.240579 0.118884
3.74496 3.23325 10.85441 -0.335949 -0.200307 0.784751
2.32327 1.46702 8.16439 -0.003703 0.338680 -0.459746
0.24295 1.20760 9.52838 -1.054044 -0.528939 -0.051806
1.65114 3.50378 9.49223 0.279415 1.003725 0.955752
3.81214 3.13118 8.12771 0.813634 0.533526 0.537643
2.19798 5.50384 5.37160 0.641324 -0.203812 1.540052
0.26972 5.00489 1.31873 -0.118465 0.042516 0.036084
1.74737 7.47411 1.34686 0.860734 -1.058514 -0.095548
3.78262 7.16470 5.40210 -0.466434 -0.531332 0.743293
2.35367 5.49912 2.67723 -0.172484 -1.036673 0.080858
0.18488 5.12881 4.06385 0.873895 -1.423019 -0.520489
1.72668 7.47691 4.05096 0.489951 0.361376 -0.294901
3.90414 7.11265 2.70543 -1.693107 -1.573326 -0.022093
2.40056 5.31030 0.00817 -0.044086 0.498816 -0.537053
0.18045 5.19668 6.80174 -1.959400 0.524830 -0.389633
1.61802 7.59556 6.81018 -0.049548 -0.696330 -0.950522
3.63125 7.30983 10.83439 -0.475854 -0.264336 0.595161
2.14854 5.60507 8.10686 0.299759 -0.479429 1.013636
0.13248 5.25505 9.51100 -1.085139 -0.588269 -0.325884
1.57967 7.55279 9.44918 -0.725917 -1.111993 0.437910
3.70925 7.16757 8.06989 0.081149 0.964661 1.209997
2.15202 9.56584 5.42280 -0.425548 0.256509 -0.751769
0.13364 9.09684 1.28048 -0.190507 0.116685 0.981350
1.65594 11.62433 1.35858 0.267821 -2.206767 0.080102
3.64677 11.26482 5.40428 0.241510 -0.435703 0.187915
2.22218 9.53027 2.67971 -1.930662 -1.215968 0.705832
0.14628 9.06865 4.05516 -1.857997 2.243084 -0.262483
1.55905 11.56482 4.08785 -0.042582 -0.378879 -0.912083
3.68875 11.14318 2.69700 0.155024 0.542987 -0.057937
2.30160 9.37314 0.06693 -1.341872 0.821406 2.597783
-0.00631 9.25278 6.76720 -0.083839 -0.533760 -0.564185
1.54111 11.70799 6.82547 -0.786327 -0.522885 -0.695483
3.50730 11.28936 10.88265 0.545046 1.243149 -0.164957
2.04417 9.65934 7.98540 -0.117069 -0.204984 -0.340709
-0.09781 9.26146 9.47744 0.275682 -0.053166 0.799308
1.41598 11.68732 9.55667 0.331641 -0.701717 -0.586747
3.58295 11.27663 8.17525 -0.440072 -0.365211 -0.572684
6.50477 1.41203 5.42538 0.273974 0.674927 0.474224
4.60723 0.91608 1.35415 -2.034476 1.463767 -0.206942
6.14617 3.43601 1.34123 -1.474278 -0.987265 0.017950
8.01996 3.07387 5.38677 -0.113728 0.108163 0.886442
6.52204 1.34152 2.69355 0.964267 0.745662 0.442661
4.53356 1.12385 4.02385 -0.076993 -1.618747 1.067245
5.96263 3.40586 4.07235 0.247934 0.254877 -0.022070
8.08438 2.98905 2.60160 -0.222208 -0.431543 1.712405
6.42266 1.50034 10.88185 -0.209224 1.274974 -0.339040
4.47224 1.08564 6.75531 -1.193940 0.328149 1.404791
5.98234 3.63253 6.82809 0.022400 -2.631582 -0.647552
7.86786 3.25914 10.89483 -0.199772 -1.324150 -0.064311
6.41356 1.49727 8.16604 -0.115908 0.037240 0.744503
4.36096 1.17137 9.55643 0.300792 -0.674619 -0.381571
5.86355 3.55561 9.59352 -0.431093 0.107168 -1.687005
8.02161 3.05392 8.15887 -0.192264 1.371362 0.426041
6.42463 5.48921 5.44369 0.388761 0.639248 -0.628062
4.47052 5.01371 1.19876 -0.165660 -0.278028 1.421742
5.94039 7.48088 1.52956 0.739002 -1.355614 -3.739924
7.92643 7.17021 5.46907 -0.477106 -0.439687 -1.222273
6.45252 5.50172 2.71575 -0.428520 -2.144201 -0.428401
4.40812 5.10739 4.19658 -1.332261 0.180830 -2.322692
5.87233 7.42798 4.03215 -0.359678 2.065071 1.430042
8.07377 7.02738 2.63779 -1.513745 -0.152281 0.711410
6.29704 5.58485 10.83486 -0.068216 0.677377 -0.384181
4.31846 5.14234 6.80813 -1.296476 0.743296 -1.048999
5.80462 7.63113 6.84965 0.324482 -1.205736 -1.503003
7.81457 7.29800 10.80837 -1.633036 -0.957303 0.890235
6.34351 5.51697 8.12691 -0.154848 0.219131 0.108554
4.27004 5.29053 9.46937 0.058516 -1.447384 0.345741
5.70530 7.58501 9.44543 1.150166 -0.355671 -0.290333
7.84077 7.15580 8.09568 0.797943 0.924886 1.122248
6.30124 9.56233 5.44197 -0.374832 -0.221151 -0.647132
4.30079 9.07523 1.35063 0.275261 -0.148964 -0.149422
5.86638 11.54662 1.33283 -0.409635 -1.579241 0.460665
7.82887 11.15722 5.41853 0.263866 0.343676 -0.424953
6.34785 9.50479 2.68678 -0.713502 -0.528881 0.271510
4.23006 9.19591 4.06653 1.559712 -1.481035 -0.044761
5.77015 11.55051 4.06763 -0.598249 0.411016 0.400912
7.84810 11.08388 2.64267 1.517506 1.478862 0.354060
6.13284 9.66130 10.85350 0.207285 0.037114 0.328328
4.14050 9.17047 6.76314 0.210264 1.354698 0.158900
5.70185 11.67368 6.84578 0.157385 -1.169769 -0.692167
7.66592 11.31512 10.88419 0.642847 0.746137 -0.472915
6.21076 9.64544 8.14095 -0.763950 -0.824677 0.214368
4.19685 9.23823 9.48562 -1.852185 1.162950 -0.095440
5.59085 11.62762 9.50847 -0.270427 1.153346 0.323050
7.71423 11.26423 8.11994 1.432378 1.428864 0.612057
10.64083 1.28653 5.47094 2.512031 0.837900 -1.939831
8.70026 0.94526 1.20932 0.809959 -0.954998 2.654197
10.26567 3.44475 1.31632 -0.366925 -1.654298 0.695351
12.20365 2.98977 5.43116 1.377672 1.455523 0.137139
10.70654 1.32747 2.71573 0.832564 0.317704 -0.704330
8.62246 1.02051 4.00280 0.268508 -1.070277 0.519826
10.20851 3.37548 3.87579 -0.638529 0.312573 -0.504699
12.20327 3.04490 2.68753 1.089992 -0.285023 -0.517740
10.53314 1.57863 10.90248 0.391164 -0.134318 -0.440082
8.51711 1.04650 6.75666 -0.116630 0.516268 0.773545
10.11913 3.61499 6.95972 -1.262815 0.080443 2.073896
12.04383 3.23304 10.88080 0.774367 0.427856 0.558473
10.65546 1.50258 8.13049 -1.285546 -0.578562 1.888850
8.49879 1.14590 9.52762 1.088916 -1.080830 0.143116
10.00425 3.54329 9.59914 -0.012816 0.391537 -0.412550
12.10881 3.12465 8.16715 1.417877 1.846390 -0.492830
10.66017 5.44614 5.45473 -1.173825 0.495735 -0.412171
8.58118 5.02961 1.32195 -0.208426 -0.686609 0.006720
10.10883 7.46934 1.41923 0.097309 0.211579 -1.671452
12.13309 7.15507 5.39397 -0.778041 -0.038010 1.594451
10.51609 5.52155 2.75243 1.680454 -0.553285 -1.035391
8.53548 5.10335 4.05896 -0.209367 -0.653932 0.776698
10.02016 7.44608 4.09418 -0.527237 1.476341 0.237653
12.18856 7.08982 2.67847 -0.755934 -0.707002 -0.225819
10.66786 5.32796 0.01640 0.755024 1.150344 -0.952806
8.48026 5.15755 6.80794 -1.263367 0.502426 0.194339
9.90712 7.52772 6.85243 0.851486 0.391454 -1.109766
11.98406 7.23625 10.86254 -0.672518 0.295369 0.787935
10.45098 5.61891 8.16047 0.637764 -0.164180 1.276161
8.41769 5.19641 9.55714 -1.107975 0.490589 -0.720105
9.84976 7.65654 9.56489 1.000309 -0.603853 -0.015794
11.95404 7.22670 8.18477 0.942684 0.463357 -1.114318
10.40134 9.54306 5.45284 1.094971 1.254359 -0.357742
8.48102 9.11205 1.31935 0.241324 -0.807720 0.359081
10.05847 11.50446 1.39764 -1.712480 0.564145 -1.215929
11.92522 11.26794 5.43313 -0.147976 -0.932119 -0.106246
10.51792 9.54342 2.75707 -1.446930 -2.523532 -1.379909
8.37465 9.11856 4.02527 0.361858 -0.576481 0.480407
9.90421 11.47723 3.97848 -1.137006 1.580500 1.543343
12.05206 11.07561 2.77447 1.747754 1.997562 -1.788995
10.35497 9.68611 10.85156 -0.405711 0.663282 1.614966
8.35785 9.17300 6.83413 -0.680501 0.796925 -0.441430
9.84794 11.72885 6.84807 0.185916 -2.008813 -0.409735
11.82579 11.41432 10.91402 -0.613715 -1.045881 0.040811
10.43480 9.68945 8.13694 -1.899718 -1.814571 0.835976
8.27349 9.32630 9.52784 0.292558 -0.708073 -0.232299
9.76447 11.65916 9.55819 -0.447896 1.408526 -0.260882
11.89303 11.26169 8.17777 1.399771 1.982233 -0.034456
1.69593 2.54702 5.81148 -1.300235 0.698690 -1.021177
1.78294 9.04731 9.61014 1.842957 1.687600 -1.595327
5.82871 6.97226 10.50554 -1.836118 0.404561 1.306738
4.52767 5.92162 2.25203 1.211049 0.370807 0.877272
10.42144 2.99195 5.47398 -1.375488 1.308855 -0.182412
-----------------------------------------------------------------------------------
total drift: 0.053554 -0.045331 -0.052260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1637.3367396063 eV
energy without entropy= -1637.1987370543 energy(sigma->0) = -1637.29073876
d Force = 0.2938157E+01[ 0.138E+01, 0.450E+01] d Energy = 0.3039562E+01-0.101E+00
d Force = 0.8918701E+00[-0.121E+02, 0.139E+02] d Ewald =-0.1101735E+02 0.119E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 10752 0
maximum distance moved by ions : 0.30E-01
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------------
Iteration 8( 1) number of electron 1157.0000149 magnetization
--------------------------------------------
Iteration 8( 2) number of electron 1157.0000133 magnetization
--------------------------------------------
Iteration 8( 3) number of electron 1157.0000146 magnetization
--------------------------------------------
Iteration 8( 4) number of electron 1157.0000146 magnetization
--------------------------------------------
Iteration 8( 5) number of electron 1157.0000145 magnetization
--------------------------------------------
Iteration 8( 6) number of electron 1157.0000140 magnetization
--------------------------------------------
Iteration 8( 7) number of electron 1157.0000143 magnetization
--------------------------------------------
Iteration 8( 8) number of electron 1157.0000142 magnetization
--------------------------------------------
Iteration 8( 9) number of electron 1157.0000145 magnetization
--------------------------------------------
Iteration 8( 10) number of electron 1157.0000143 magnetization
--------------------------------------------
Iteration 8( 11) number of electron 1157.0000144 magnetization
--------------------------------------------
Iteration 8( 12) number of electron 1157.0000143 magnetization
--------------------------------------------
Iteration 8( 13) number of electron 1157.0000143 magnetization
--------------------------------------------
Iteration 8( 14) number of electron 1157.0000143 magnetization
--------------------------------------------
Iteration 8( 15) number of electron 1157.0000143 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 108.5247509 153.8818863 44.3068240 94.1432109 -54.9807597 47.1352135
in kB 104.5137427 148.1945062 42.6692710 90.6637356 -52.9487045 45.3931250
external PRESSURE = 98.4591733 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 12.09 kB
total pressure = 110.55 kB
Total+kin. 118.376 158.226 55.036 91.239 -52.680 44.869
energy-cutoff : 400.00
volume of cell : 1663.67
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95038 0.30441 10.88036 0.428704 2.385361 -0.382705
3.19222 2.16975 1.33085 -0.133500 -1.220044 -1.286968
1.18252 0.21993 2.72632 -1.392922 -1.422630 -0.602863
3.15243 2.18689 4.00852 -0.966304 0.578164 2.149392
1.07418 0.21162 5.41173 0.065500 -0.245630 1.179048
3.07309 2.32365 6.80294 -1.128344 -1.284294 -0.904647
0.96167 0.30061 8.20601 1.789917 0.328985 -0.910005
3.04124 2.36028 9.48933 -1.163626 -1.140903 0.870328
0.81296 4.39299 10.86398 1.076712 0.290373 0.378680
3.07056 6.30088 1.29590 -1.608742 -0.489604 -0.143003
1.02827 4.25452 2.65493 -0.035057 -0.440638 1.001196
3.05343 6.26801 4.12466 -0.748576 0.918236 -1.603655
0.92775 4.31632 5.48696 0.585967 -1.516727 -1.117675
2.94722 6.35097 6.77650 -0.166900 0.443297 -0.581522
0.85670 4.36534 8.13894 -0.134242 1.139732 2.929469
2.91218 6.41466 9.45039 -0.796185 -0.445201 0.450970
0.93372 8.21382 0.01192 0.598015 0.670048 -2.306796
2.85362 10.31990 1.31090 2.208889 0.261263 0.877274
0.89219 8.33117 2.67225 1.315308 -0.861859 1.148137
2.93293 10.32709 4.04628 -0.985016 1.181014 0.718686
0.85270 8.39199 5.44548 1.003005 -0.676810 -1.086495
2.83578 10.47988 6.74571 -0.652358 -0.297416 0.077940
0.73353 8.39007 8.08165 1.237979 1.061851 1.749298
2.83415 10.46154 9.50295 -2.061465 -0.609335 0.440206
5.37792 0.09126 0.05415 0.232438 -1.073452 -1.435199
7.34236 2.06909 1.35073 0.957713 0.312234 -0.465104
5.23432 0.16243 2.78871 1.851823 -0.865064 -1.180936
7.24151 2.18468 4.09821 2.036433 0.721000 -1.346202
5.30961 0.23410 5.51034 -1.189064 -0.847341 -1.719357
7.19155 2.25794 6.84368 1.376833 0.392752 -0.981218
5.12191 0.23640 8.18741 2.003868 1.534871 0.845247
7.29090 2.32617 9.54932 -2.902452 0.187816 -0.236492
5.02857 4.36506 10.85017 0.200315 0.731600 -1.504051
7.23713 6.17223 1.25975 1.824449 1.511293 1.112615
5.28760 4.13531 2.68111 -0.361307 0.148366 0.616507
7.24876 6.32760 4.08778 -0.156930 -0.316546 -1.213587
5.15083 4.35061 5.45769 -0.030567 -1.620689 0.758610
7.13156 6.36715 6.73985 -0.490726 -0.171281 1.917619
5.03933 4.33978 8.10092 1.335655 0.171748 2.681427
7.05576 6.38016 9.37618 1.646674 0.301889 2.163492
4.82955 8.54423 10.89213 0.346253 1.370807 2.357501
7.12148 10.24057 1.28570 -0.679440 1.470763 0.189617
5.10132 8.33171 2.73450 0.054537 0.922431 -0.444294
7.09510 10.29515 4.00636 0.058031 1.902928 1.526831
5.03764 8.41322 5.43589 -0.528496 -1.134045 0.648090
7.00460 10.41930 6.81301 0.613089 -0.038100 -0.491085
4.86486 8.44362 8.13398 1.585136 0.002240 -1.129303
6.96222 10.53971 9.46023 -0.461861 -1.265458 1.542996
9.31205 0.34282 10.91792 -0.347711 -0.064241 -0.398486
11.50815 2.13683 1.36805 0.108487 0.216729 -0.580541
9.50144 0.12814 2.70118 -1.363465 0.047390 -0.463043
11.52758 2.19751 4.02933 -1.918417 0.573096 0.325816
9.40644 0.20811 5.38998 -1.579973 -1.179734 1.221758
11.35682 2.27784 6.77071 -1.025430 0.594220 0.280813
9.33546 0.36358 8.20399 0.462268 -1.119360 -1.760944
11.43197 2.44043 9.51386 -2.384936 -2.240231 1.047930
9.13371 4.36183 10.92129 0.736828 1.843544 -0.047192
11.36516 6.19348 1.37019 0.439824 0.170007 -0.154802
9.36688 4.16389 2.70080 -0.180675 1.214471 -0.947067
11.43355 6.29959 4.06632 -1.842180 0.361042 0.143068
9.25224 4.39236 5.49891 1.676043 -2.834011 0.656454
11.23771 6.40385 6.78032 0.870766 -0.622641 0.625836
9.21937 4.38546 8.28170 0.994576 -0.787237 -1.940631
11.23539 6.40722 9.51406 -0.814875 0.470439 1.742120
9.32534 8.23123 0.06005 -0.107411 0.133219 -3.018781
11.25951 10.31083 1.38265 1.232986 -0.837458 -0.183229
9.17869 8.26504 2.66869 2.479021 0.611013 2.206324
11.21979 10.38349 4.06403 0.135482 -1.339367 1.486664
9.15344 8.37806 5.45131 1.155759 -0.434934 -0.125758
11.17269 10.47594 6.81361 -1.291569 -0.187341 -0.229476
9.15425 8.42017 8.19579 -0.379855 0.830114 0.667943
11.14007 10.57593 9.53776 -1.029243 -2.047614 0.386915
2.40588 1.24482 5.34387 2.112831 1.698561 -0.160232
0.36847 0.97762 1.32776 0.046336 -0.297807 0.588030
1.85663 3.30127 1.40241 -0.019493 0.506743 -1.981464
3.87855 3.05163 5.47072 -0.287381 0.614251 -0.828608
2.47301 1.32414 2.67913 -0.089882 0.158194 0.156250
0.30325 1.03959 4.00660 0.471504 -0.584117 0.638458
1.73271 3.41247 3.92691 1.855770 -0.282527 1.048356
3.91357 3.00727 2.70717 1.684675 1.693764 -1.193224
2.26742 1.46997 10.81634 0.537718 2.198666 1.561718
0.24922 1.12027 6.81378 0.100624 -0.610502 -0.390502
1.71891 3.65894 6.98333 2.418744 -1.313562 -1.085802
3.73887 3.23261 10.85625 -0.249391 -0.110618 0.766356
2.33312 1.47833 8.16517 -0.475099 -0.106566 -0.626504
0.23777 1.20574 9.54637 -0.994237 -0.438505 -0.531064
1.65926 3.50261 9.49611 -0.013904 1.100873 0.783986
3.80203 3.13284 8.13594 1.214382 0.800796 0.415077
2.18114 5.50413 5.37902 1.061361 -0.131043 1.403964
0.27276 5.00253 1.32817 -0.380860 0.178344 -0.164094
1.73687 7.46443 1.33122 0.812243 -1.044370 0.421322
3.76955 7.17023 5.40374 -0.056360 -0.438531 1.043947
2.36619 5.50792 2.68063 -0.328462 -1.290757 -0.024825
0.18192 5.10568 4.06748 0.503755 -0.831147 -0.559932
1.74698 7.48192 4.05436 -0.093339 0.568469 -0.369782
3.90076 7.11805 2.71832 -0.981222 -2.138942 -0.511432
2.38887 5.28447 0.01144 0.559232 1.097498 -0.675535
0.17995 5.21135 6.82150 -2.129198 0.391920 -0.840111
1.60390 7.58515 6.79008 0.122784 -0.473367 -0.665568
3.62201 7.32057 10.84360 -0.958662 -0.521421 0.298172
2.16584 5.62442 8.09794 -0.327916 -1.220685 1.242971
0.13053 5.25358 9.51289 -1.006970 -0.583858 -0.404857
1.59153 7.53496 9.42645 -1.365191 1.017304 0.864866
3.71445 7.15807 8.08020 0.393033 1.453635 0.709145
2.15214 9.57474 5.42249 -0.547500 0.161382 -0.948335
0.13971 9.10371 1.28841 -0.505721 0.192176 0.931385
1.63436 11.63133 1.34145 0.840544 -2.618819 0.749398
3.64280 11.27617 5.41342 0.418030 -0.426114 -0.097406
2.22320 9.53791 2.68027 -2.016834 -1.185824 0.777185
0.14444 9.06338 4.04789 -1.777173 2.251182 0.089098
1.55850 11.58098 4.09444 -0.026253 -0.746063 -1.199200
3.68258 11.14604 2.71704 0.302601 0.828418 -0.345617
2.29181 9.36477 0.09152 -1.831325 0.499446 2.537414
-0.01931 9.24035 6.76311 -0.067699 -0.226731 -0.637385
1.53367 11.70665 6.80735 -0.875820 -0.430000 -0.312407
3.51687 11.30006 10.88962 0.091181 0.904490 -0.136387
2.05218 9.66610 7.98314 -1.005390 -0.199159 -3.472787
-0.12170 9.26993 9.48729 1.622126 -0.473954 0.670165
1.42399 11.68927 9.55995 0.043058 -0.514788 -0.813087
3.56909 11.27479 8.17829 -0.031866 0.079978 -0.696876
6.50381 1.41583 5.42093 0.102232 0.486856 0.885629
4.60212 0.92735 1.36773 -1.782468 1.290177 -0.366083
6.14017 3.43199 1.31523 -1.418464 -1.158422 0.829071
8.01379 3.07329 5.39068 -0.224170 0.037521 0.933484
6.53878 1.33805 2.70802 0.576500 0.703048 0.152723
4.53614 1.11815 4.02859 -0.166084 -1.312978 1.191741
5.97543 3.42347 4.07077 -0.012513 0.160697 -0.024042
8.08084 2.98671 2.60969 -0.029194 -0.102335 1.602232
6.42698 1.49089 10.89216 -0.134881 1.479145 -0.359664
4.47992 1.08961 6.78156 -1.304975 0.387950 0.801305
5.98870 3.61775 6.82998 -0.353083 -2.307062 -0.687716
7.85688 3.26266 10.89566 0.207747 -1.348574 0.113695
6.41615 1.49547 8.18721 -0.123730 0.009336 0.309765
4.35616 1.16407 9.56982 0.272872 -0.462001 -0.582582
5.87874 3.56523 9.60271 -0.598747 -0.290355 -2.114213
8.02064 3.04034 8.16851 0.132335 1.765475 0.434242
6.42215 5.48284 5.45732 0.705218 1.124135 -0.906697
4.48018 5.02832 1.19158 -0.456800 0.314726 2.443179
5.92681 7.47179 1.51939 1.078487 -0.997515 -2.812962
7.92781 7.16998 5.47214 -0.373020 -0.284766 -1.254695
6.45164 5.51176 2.71244 -0.532007 -2.133501 -0.179195
4.41196 5.11667 4.20185 -1.382554 0.129094 -2.444182
5.87417 7.44011 4.02796 -0.101243 1.786892 1.681747
8.08035 7.02667 2.64577 -1.856271 -0.381105 0.697733
6.30231 5.57131 10.83747 -0.159143 1.440808 -0.332182
4.32561 5.14767 6.82417 -1.337927 0.657336 -1.722936
5.80729 7.63120 6.83609 0.094468 -0.946958 -1.398258
7.81207 7.28986 10.80597 -1.527742 -0.610115 1.042756
6.35197 5.51165 8.12802 -0.206402 0.181106 -0.359158
4.27791 5.29128 9.45832 -0.150960 -1.496799 0.673711
5.71250 7.59815 9.42632 1.445776 -0.650371 -0.947308
7.82952 7.17125 8.10729 1.174670 0.900376 0.532127
6.30057 9.56439 5.44535 -0.288500 -0.096872 -0.655105
4.29777 9.08496 1.36244 0.489885 -0.161087 -0.180699
5.85181 11.54175 1.31895 -0.158217 -1.569589 0.920991
7.83262 11.15861 5.41991 0.143910 0.188699 -0.337963
6.35617 9.52205 2.70113 -1.095890 -1.055057 -0.218972
4.21801 9.19118 4.07362 1.801555 -1.336453 0.059362
5.78514 11.56499 4.06255 -0.865314 0.282124 0.586794
7.84827 11.08869 2.65737 1.500142 1.412661 -0.033304
6.13267 9.65416 10.85042 0.400354 0.396385 0.478107
4.12228 9.18505 6.77879 0.736007 0.949403 -0.502429
5.69345 11.66543 6.83645 0.222364 -0.935793 -0.583345
7.67372 11.32361 10.89702 0.428680 0.570398 -0.731845
6.22178 9.65984 8.14752 -1.052202 -1.101726 -0.113379
4.18618 9.24567 9.47890 -0.902232 0.808895 0.080911
5.59846 11.63710 9.51631 -0.506147 1.146875 0.167545
7.70491 11.28041 8.13545 1.725075 1.445811 0.213828
10.65071 1.25464 5.47325 2.704976 2.992822 -1.584935
8.69879 0.93590 1.22710 0.793133 -0.771165 2.444579
10.25929 3.44483 1.31167 -0.333351 -1.584657 0.762129
12.22151 2.98905 5.44130 -0.889932 1.234934 0.150691
10.71995 1.33987 2.71746 0.230741 -0.262868 -0.614019
8.61411 1.00842 4.01583 0.381584 -0.837029 0.411550
10.21968 3.38257 3.84944 -0.167360 -0.128629 -1.599704
12.19162 3.04511 2.69659 1.628633 0.038463 -0.746407
10.52119 1.57864 10.90982 0.674820 0.236625 -0.409647
8.51718 1.04333 6.77157 -0.175726 0.650599 0.487619
10.09783 3.64550 6.98792 0.023896 -1.233251 1.202936
12.03511 3.24270 10.88238 0.830558 0.404671 0.659879
10.67261 1.50503 8.13803 -1.637789 -0.719954 1.703949
8.49283 1.13576 9.53515 1.088152 -0.774860 0.153089
10.00966 3.55417 9.59853 -0.222226 0.298739 -0.280571
12.10038 3.12892 8.18908 1.828241 2.166675 -1.166396
10.67084 5.44890 5.46946 -1.234911 0.601696 -0.638279
8.58011 5.04357 1.32675 0.068405 -1.080653 0.173002
10.09570 7.47045 1.40882 0.307468 0.123835 -1.366891
12.13561 7.15475 5.40054 -0.703388 0.081159 1.458209
10.51207 5.53511 2.76395 1.567157 -0.730271 -1.062526
8.53495 5.09726 4.07483 -0.305716 -0.407012 0.404038
10.01764 7.46095 4.09803 -0.400501 1.131276 0.323459
12.17168 7.09631 2.68586 -0.291339 -0.514745 -0.086028
10.66862 5.33478 0.02322 0.655848 0.981136 -0.902893
8.47574 5.15333 6.80814 -1.346939 0.903041 0.484438
9.90617 7.51788 6.85057 0.641302 0.698809 -1.057394
11.99063 7.23764 10.87518 -0.794638 0.223287 0.704536
10.46715 5.64228 8.19729 -0.305631 -1.004605 0.528499
8.40071 5.19699 9.56649 -0.626462 0.236782 -0.973194
9.85708 7.67627 9.57828 0.892801 -0.702546 -0.263835
11.94507 7.22749 8.20628 1.383685 0.968101 -1.560690
10.39402 9.54625 5.45548 1.298023 1.426665 -0.168267
8.47607 9.11865 1.31911 0.312618 -0.981643 0.488167
10.05096 11.51160 1.39203 -1.430860 0.359645 -0.958761
11.90928 11.27647 5.44277 0.274142 -0.780366 -0.106348
10.51715 9.54399 2.76908 -1.358614 -2.353577 -1.525030
8.37134 9.10417 4.03786 0.055529 -0.195494 0.274174
9.90969 11.48611 3.97348 -1.219395 1.548000 1.730959
12.05618 11.07869 2.79935 1.728726 2.023515 -2.145683
10.35842 9.69653 10.86017 -0.500809 0.714190 1.531981
8.35508 9.17147 6.85132 -0.582533 0.894537 -0.829193
9.83238 11.73028 6.84137 0.398785 -2.121687 -0.084518
11.81526 11.42743 10.91889 -0.456580 -1.002036 0.019699
10.44971 9.69253 8.15029 -2.086079 -1.578541 0.444827
8.26651 9.31928 9.54631 0.342865 -0.325848 -0.559955
9.75942 11.69069 9.56806 -0.147058 0.848723 -0.595543
11.89581 11.27573 8.20007 1.317655 1.984629 -0.656456
1.48894 2.57918 5.75641 -0.303834 0.365967 -0.892908
2.00376 9.23235 9.41213 0.796221 0.023845 1.135744
5.59075 7.06878 10.56082 -0.696879 -0.357961 0.625366
4.79811 5.89509 2.28260 0.224609 0.772828 -0.116308
10.28222 3.13412 5.31122 -0.795335 0.701649 1.375777
-----------------------------------------------------------------------------------
total drift: 0.028930 -0.010640 -0.065379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1638.9231990111 eV
energy without entropy= -1638.7954879615 energy(sigma->0) = -1638.88062866
d Force = 0.1363526E+01[-0.697E+00, 0.342E+01] d Energy = 0.1586459E+01-0.223E+00
d Force =-0.1008058E+02[-0.269E+02, 0.672E+01] d Ewald =-0.2351039E+02 0.134E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 12096 0
maximum distance moved by ions : 0.27E-01
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------------
Iteration 9( 1) number of electron 1156.9999908 magnetization
--------------------------------------------
Iteration 9( 2) number of electron 1156.9999884 magnetization
--------------------------------------------
Iteration 9( 3) number of electron 1156.9999893 magnetization
--------------------------------------------
Iteration 9( 4) number of electron 1156.9999904 magnetization
--------------------------------------------
Iteration 9( 5) number of electron 1156.9999888 magnetization
--------------------------------------------
Iteration 9( 6) number of electron 1156.9999892 magnetization
--------------------------------------------
Iteration 9( 7) number of electron 1156.9999901 magnetization
--------------------------------------------
Iteration 9( 8) number of electron 1156.9999898 magnetization
--------------------------------------------
Iteration 9( 9) number of electron 1156.9999897 magnetization
--------------------------------------------
Iteration 9( 10) number of electron 1156.9999899 magnetization
--------------------------------------------
Iteration 9( 11) number of electron 1156.9999897 magnetization
--------------------------------------------
Iteration 9( 12) number of electron 1156.9999898 magnetization
--------------------------------------------
Iteration 9( 13) number of electron 1156.9999898 magnetization
--------------------------------------------
Iteration 9( 14) number of electron 1156.9999898 magnetization
--------------------------------------------
Iteration 9( 15) number of electron 1156.9999898 magnetization
--------------------------------------------
Iteration 9( 16) number of electron 1156.9999898 magnetization
--------------------------------------------
Iteration 9( 17) number of electron 1156.9999898 magnetization
--------------------------------------------
Iteration 9( 18) number of electron 1156.9999898 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 113.5370406 158.7914844 47.7558648 98.1773934 -54.9103893 45.8079483
in kB 109.2634908 152.8145511 45.9583275 94.4819828 -52.8435547 44.0837308
external PRESSURE = 102.6787898 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 10.98 kB
total pressure = 113.66 kB
Total+kin. 122.168 162.545 56.256 94.888 -52.597 43.464
energy-cutoff : 400.00
volume of cell : 1664.84
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95116 0.30727 10.87025 0.149331 2.135583 -0.057810
3.19887 2.17086 1.32974 -0.469684 -1.193484 -1.132477
1.18537 0.22544 2.72650 -1.404614 -1.533394 -0.765397
3.15262 2.18769 4.01487 -1.008302 0.423652 1.963007
1.07127 0.21261 5.40323 0.041966 -0.242478 1.362980
3.07424 2.32135 6.80595 -0.982429 -1.235621 -0.708449
0.96183 0.30270 8.21097 1.905241 0.304805 -0.982045
3.03862 2.35859 9.49322 -1.082576 -1.141248 0.912945
0.81090 4.39276 10.84844 1.106248 0.004263 1.030385
3.07248 6.31465 1.28914 -1.554967 -0.856344 0.596284
1.02896 4.25132 2.65582 0.051655 -0.257936 0.504948
3.04969 6.28025 4.13680 -0.804664 0.759620 -2.196034
0.92303 4.31349 5.48172 0.881069 -0.938796 -0.696790
2.95644 6.34824 6.77380 -0.113161 0.678797 -0.207234
0.84503 4.37644 8.14721 0.106175 1.187627 2.902486
2.90495 6.41228 9.45587 -0.479862 -0.363495 0.195394
0.92785 8.23047 0.00885 0.733074 0.457731 -2.103459
2.85159 10.33384 1.31266 2.037691 0.033933 0.740921
0.89440 8.33736 2.66912 1.297030 -1.009695 1.057132
2.93030 10.34206 4.04966 -0.910121 0.827492 0.603897
0.85385 8.39079 5.43906 1.141316 -0.653328 -1.119500
2.84338 10.48206 6.72978 -0.926665 -0.145879 0.692903
0.73561 8.38608 8.07296 1.330852 0.780332 1.887541
2.82373 10.45240 9.50342 2.471069 6.638230 2.657633
5.37521 0.08879 0.05145 0.246177 -1.063429 -1.213268
7.35217 2.06870 1.35118 0.860517 0.169075 -0.243607
5.23789 0.16695 2.79547 1.883286 -1.028722 -1.356807
7.23657 2.18501 4.10392 2.463308 0.592287 -1.034964
5.30543 0.23776 5.51320 -0.917389 -0.794416 -1.501041
7.21270 2.26621 6.84968 0.803097 0.160656 -0.879938
5.11825 0.23378 8.19354 2.079572 1.301616 0.912584
7.28971 2.32630 9.56017 -3.107324 -0.159192 -0.521957
5.03116 4.35311 10.83513 0.367215 1.591043 -1.307273
7.25692 6.18227 1.26644 1.613610 1.489463 -0.861531
5.30070 4.12643 2.68117 -1.041011 -1.081322 0.248427
7.26074 6.34408 4.08835 -0.101718 -0.388431 -0.276108
5.15775 4.35592 5.45743 -0.056878 -1.691113 1.146841
7.14624 6.38160 6.74212 -0.885467 -0.827312 2.111652
5.04101 4.34146 8.10161 1.504213 0.102564 2.707804
7.05942 6.38197 9.36149 0.287815 0.602537 3.629000
4.83021 8.55576 10.89571 -0.176786 2.058627 1.705728
7.11782 10.24100 1.27514 -0.541288 1.743516 0.535873
5.11055 8.34170 2.74076 -0.654198 0.746194 -0.738555
7.09768 10.30444 4.01013 0.170424 2.031280 1.565341
5.04694 8.41817 5.43351 -0.848823 -1.112003 0.805582
7.01740 10.42573 6.81608 0.279214 -0.000826 -0.202300
4.86163 8.45370 8.11724 1.883099 -0.376106 0.225212
6.96019 10.54923 9.46365 -0.423715 -1.393906 1.563236
9.31280 0.34137 10.91850 -0.318088 0.126494 -0.339502
11.51583 2.14414 1.37621 0.076612 -0.148572 -0.662340
9.50034 0.12702 2.69804 -1.059240 0.202046 -0.266967
11.53363 2.20718 4.03627 -2.337351 0.223447 -0.053295
9.39317 0.20272 5.38623 -0.982768 -0.907643 1.346786
11.35524 2.28187 6.76962 -1.209084 0.398808 0.896015
9.32859 0.37357 8.20373 0.608942 -1.254632 -1.536709
11.43292 2.45371 9.51774 -2.638179 -2.664640 1.555283
9.13476 4.35859 10.92386 0.601940 2.038095 -0.240088
11.37322 6.19614 1.38351 0.447625 0.206781 -0.474677
9.37334 4.17518 2.69218 -0.244632 0.997206 -0.655676
11.43480 6.30510 4.08343 -1.829301 0.143864 -0.254217
9.26294 4.39909 5.50336 0.137327 -1.386711 1.758660
11.24810 6.40985 6.77756 0.590429 -0.680579 1.310413
9.21958 4.38337 8.29541 0.769134 -0.241938 -2.058725
11.23376 6.41098 9.52400 -0.663688 0.826864 2.091015
9.33613 8.23911 0.05341 -0.514709 -0.016931 -2.920992
11.26629 10.31369 1.38300 0.910771 -0.619100 0.276265
9.17449 8.26036 2.66627 2.941285 1.284432 2.044630
11.22912 10.38688 4.08355 -0.287665 -1.314194 0.611294
9.15877 8.38723 5.44231 1.111175 -0.673084 0.215081
11.18314 10.48914 6.81419 -1.608388 -0.319462 0.279517
9.15027 8.43212 8.19575 -0.159713 0.557407 1.001830
11.13562 10.58734 9.54620 -1.107535 -1.981097 0.441750
2.41986 1.21306 5.32849 1.875921 3.315793 0.565678
0.37812 0.96699 1.33453 -0.304471 0.098245 0.420097
1.83474 3.29486 1.38442 0.428625 0.203292 -1.567242
3.86697 3.05117 5.47259 -0.245142 0.690734 -0.870404
2.48947 1.31941 2.67986 -0.312859 0.171781 0.185735
0.29206 1.03994 4.00414 0.791156 -0.624791 0.766347
1.73193 3.42244 3.91515 2.124214 -0.782974 1.391170
3.90890 3.02066 2.71602 1.802874 1.652416 -1.230946
2.26385 1.45725 10.82169 0.834754 2.522520 1.323180
0.25761 1.11736 6.81072 -0.108281 -0.298023 -0.299818
1.71603 3.68182 7.00374 2.741539 -2.532060 -2.327832
3.73532 3.22856 10.86501 -0.135563 -0.002871 0.598518
2.34387 1.49159 8.15685 -1.004375 -0.641795 -0.401083
0.22847 1.20418 9.56052 -0.807921 -0.350589 -0.897705
1.66703 3.49996 9.50622 -0.260186 1.162173 0.542772
3.79645 3.13549 8.14504 1.406657 0.914131 0.271074
2.16638 5.50322 5.38364 1.435602 0.007719 1.232958
0.27735 4.99844 1.33577 -0.685077 0.373164 -0.262352
1.72859 7.45958 1.32693 0.757738 -1.067813 0.585909
3.75964 7.18105 5.41047 0.160109 -0.531810 1.116482
2.38040 5.50782 2.68461 -0.677427 -1.391103 -0.032228
0.18065 5.08184 4.06924 0.093179 -0.203973 -0.596698
1.76010 7.49210 4.06118 -0.600949 0.626625 -0.476134
3.89639 7.11151 2.73072 -0.204004 -1.881582 -0.684905
2.37870 5.25553 0.01395 1.149986 1.778193 -0.747041
0.17322 5.22599 6.83272 -2.090035 0.164242 -1.025597
1.60264 7.57005 6.77337 -0.045363 -0.032934 -0.464901
3.60795 7.32760 10.85163 -1.818169 -0.689523 0.180212
2.18228 5.63779 8.08779 -0.898285 -1.777118 1.559032
0.12727 5.24413 9.52060 -1.006602 -0.295703 -0.632382
1.59940 7.52082 9.40458 -1.650095 2.337179 1.106793
3.71981 7.16114 8.09503 0.363466 1.471497 0.127782
2.15125 9.58515 5.41303 -0.674725 0.022736 -0.842412
0.14377 9.10925 1.29751 -0.790788 0.270794 0.814778
1.62004 11.63378 1.32139 1.256941 -2.867438 1.337179
3.64245 11.28312 5.41561 0.478581 -0.360488 -0.246026
2.21780 9.54310 2.68738 -1.848513 -0.987461 0.601568
0.13919 9.06834 4.04106 -1.658421 2.010455 0.414016
1.55602 11.59093 4.09824 -0.078685 -0.913340 -1.469192
3.67748 11.15371 2.73506 0.394819 0.943985 -0.655822
2.27424 9.36087 0.12275 -1.839082 0.306562 1.429067
-0.02754 9.23001 6.75700 0.013238 -0.052219 -0.617294
1.52211 11.70909 6.78848 -0.701217 -0.587153 0.056712
3.52772 11.30813 10.89637 -0.355277 0.569085 -0.138145
2.06360 9.67556 7.97578 -2.783436 -0.961079 -5.970650
-0.13595 9.27689 9.50003 2.276908 -0.620134 0.438318
1.42297 11.68805 9.56302 -0.081081 -0.317118 -1.030543
3.55717 11.27136 8.18231 0.259758 0.513088 -0.860241
6.50284 1.42077 5.42756 -0.033841 0.354645 0.901088
4.59768 0.93468 1.37823 -1.570955 1.181227 -0.447789
6.12752 3.42485 1.29115 -1.148258 -1.243030 1.769097
8.00820 3.07651 5.40537 -0.561304 -0.245570 0.785174
6.55873 1.33160 2.71659 0.248088 0.752781 0.003389
4.53986 1.11187 4.02984 -0.224439 -0.946198 1.332950
5.99274 3.43503 4.07008 -0.339733 0.243273 -0.111616
8.08241 2.98698 2.62936 -0.140165 0.015320 1.157685
6.42707 1.48409 10.90533 -0.084881 1.548784 -0.434915
4.48348 1.09350 6.80504 -1.354333 0.335937 0.274429
5.98964 3.59487 6.83855 -0.685451 -1.781262 -0.855078
7.83944 3.26368 10.89576 0.818667 -1.153015 0.417386
6.41213 1.49454 8.20769 -0.003399 0.004141 -0.032009
4.35496 1.15488 9.57512 0.129169 -0.245737 -0.561027
5.88892 3.57034 9.60621 -0.727112 -0.575691 -2.321098
8.01898 3.02808 8.17997 0.404750 2.145477 0.502189
6.41850 5.48066 5.46720 0.949645 1.426448 -1.159010
4.47970 5.04070 1.19684 0.132644 0.593628 3.532437
5.90969 7.45842 1.50339 1.443258 -0.804590 -1.482374
7.92756 7.16673 5.47589 -0.131492 0.101974 -1.458407
6.45572 5.51810 2.70774 -2.022704 -1.891168 -0.188894
4.41070 5.12710 4.20386 -0.973292 -0.114288 -2.715910
5.86822 7.45515 4.02825 0.448789 1.246790 1.695117
8.09010 7.02364 2.65616 -2.321534 -0.628202 0.608079
6.31147 5.56286 10.83932 -0.338101 1.710719 0.008396
4.32995 5.15263 6.83129 -1.262475 0.490756 -2.105292
5.80791 7.62333 6.82908 -0.135036 -0.509026 -1.527151
7.81156 7.28726 10.81059 -1.251752 -0.285148 1.156700
6.35950 5.50942 8.13051 -0.351424 -0.063247 -0.792696
4.27928 5.28625 9.44387 -0.269660 -1.495392 1.141215
5.72526 7.60747 9.40760 1.515175 -0.607812 -1.602966
7.81626 7.17623 8.11573 1.833655 1.285820 0.051493
6.30442 9.56522 5.44623 -0.180985 0.004222 -0.585465
4.29513 9.09311 1.37684 0.622329 -0.213608 -0.292670
5.83737 11.54014 1.31634 0.052898 -1.564711 1.076481
7.83671 11.16588 5.42736 -0.049101 -0.118757 -0.378732
6.35642 9.54240 2.71309 -1.219421 -1.479553 -0.577808
4.21500 9.18112 4.08039 1.692105 -0.921770 0.059233
5.79005 11.57992 4.06744 -0.895436 0.119238 0.601534
7.85081 11.10352 2.67078 1.292718 1.080035 -0.306612
6.13025 9.64837 10.84937 0.622053 0.787006 0.659592
4.10361 9.20482 6.79290 1.312079 0.491453 -1.068237
5.68875 11.65521 6.82714 0.147668 -0.674898 -0.435847
7.68337 11.33420 10.90039 0.020628 0.261489 -0.763975
6.22958 9.66828 8.15616 -1.112466 -1.137337 -0.521689
4.17109 9.24998 9.47003 0.329207 0.366886 0.403468
5.60530 11.64266 9.52108 -0.707003 1.148956 0.181166
7.69395 11.30093 8.14691 1.885349 1.271570 -0.020159
10.66467 1.23934 5.48133 2.362756 3.976170 -1.474066
8.69578 0.92007 1.24585 0.683062 -0.343013 2.178100
10.25083 3.43836 1.31452 -0.395806 -1.293655 0.574209
12.23350 2.99051 5.44937 -2.769921 1.237162 0.116374
10.73629 1.35126 2.72173 -0.343159 -0.851619 -0.636615
8.61028 0.98530 4.03459 0.273457 -0.284788 0.175215
10.22476 3.38315 3.81716 0.631821 -0.874401 -2.368352
12.18577 3.03983 2.70733 2.177570 0.482131 -0.966472
10.51520 1.58529 10.91700 0.775939 0.377081 -0.379547
8.50918 1.04266 6.79159 -0.005282 0.683904 0.108356
10.08191 3.67552 7.01674 1.039798 -2.229193 0.650162
12.02831 3.25116 10.89027 0.819685 0.354910 0.637720
10.68840 1.50412 8.14620 -1.811370 -0.697960 1.461380
8.49259 1.13001 9.53702 0.935985 -0.426786 0.372115
10.01047 3.56390 9.59423 -0.314376 0.194545 0.129496
12.09683 3.14143 8.21547 2.091573 2.271551 -1.915078
10.67562 5.44967 5.48113 -1.034237 1.000495 -0.818299
8.58017 5.05590 1.33271 0.255450 -1.394275 0.369516
10.08601 7.47666 1.39820 0.438433 -0.038624 -1.015991
12.13285 7.15149 5.40942 -0.443877 0.383934 1.220402
10.51272 5.54439 2.77146 1.443171 -0.770955 -1.037659
8.53305 5.09237 4.08605 -0.519556 -0.091711 -0.015924
10.01446 7.48118 4.09786 -0.224423 0.658294 0.445075
12.15524 7.10456 2.68371 0.102632 -0.405560 0.380124
10.67691 5.34611 0.02588 0.345230 0.619173 -0.717910
8.47450 5.15286 6.80672 -1.456656 1.208194 0.732005
9.90091 7.50936 6.84999 0.598741 0.942794 -1.067711
11.99103 7.24259 10.89037 -0.668142 0.292562 0.539260
10.47839 5.66424 8.23079 -0.962296 -1.634150 -0.166924
8.38275 5.20145 9.57554 -0.023359 -0.128305 -1.075742
9.86467 7.69706 9.58353 0.795229 -0.825259 -0.317745
11.94147 7.23079 8.22232 1.737037 1.317232 -1.827199
10.39363 9.55111 5.45157 1.401821 1.529449 0.086124
8.47152 9.13006 1.32094 0.345572 -1.209313 0.583571
10.03571 11.52483 1.38147 -0.807899 -0.134463 -0.600591
11.89988 11.29118 5.44870 0.427676 -0.843316 -0.069877
10.51097 9.53360 2.77881 -0.978925 -1.706463 -1.588070
8.36893 9.09339 4.04629 -0.241142 0.124202 0.111826
9.91215 11.50068 3.97170 -1.011596 1.242779 1.804638
12.06597 11.08498 2.81601 1.380305 1.828909 -2.305341
10.36125 9.70832 10.87036 -0.601339 0.681631 1.457410
8.35564 9.17626 6.86440 -0.539409 0.918876 -1.170746
9.81509 11.72979 6.83717 0.623111 -2.142847 0.092362
11.80592 11.43579 10.92514 -0.228703 -0.823430 0.003274
10.45991 9.69163 8.16361 -2.065607 -1.261020 0.049657
8.26357 9.31722 9.55963 0.328841 -0.048453 -0.801462
9.75347 11.71404 9.56937 0.148532 0.419480 -0.714107
11.89903 11.29165 8.21913 1.146624 1.786604 -1.076689
1.28488 2.61641 5.68413 1.050656 -0.006710 -0.484258
2.22862 9.41965 9.27291 -3.336680 -6.784429 2.388370
5.36331 7.16263 10.62444 0.524588 -1.454088 0.130596
5.04975 5.90003 2.30860 0.340940 1.111475 -0.904543
10.13853 3.30119 5.20873 0.341172 -0.689545 1.822357
-----------------------------------------------------------------------------------
total drift: 0.006328 0.002399 -0.084030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1637.7924860185 eV
energy without entropy= -1637.6928861649 energy(sigma->0) = -1637.75928607
d Force =-0.1476740E+01[-0.402E+01, 0.106E+01] d Energy =-0.1130713E+01-0.346E+00
d Force =-0.2705613E+02[-0.429E+02,-0.112E+02] d Ewald =-0.4212090E+02 0.151E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 13440 0
maximum distance moved by ions : 0.20E-01
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------------
Iteration 10( 1) number of electron 1156.9999715 magnetization
--------------------------------------------
Iteration 10( 2) number of electron 1156.9999700 magnetization
--------------------------------------------
Iteration 10( 3) number of electron 1156.9999710 magnetization
--------------------------------------------
Iteration 10( 4) number of electron 1156.9999707 magnetization
--------------------------------------------
Iteration 10( 5) number of electron 1156.9999710 magnetization
--------------------------------------------
Iteration 10( 6) number of electron 1156.9999707 magnetization
--------------------------------------------
Iteration 10( 7) number of electron 1156.9999709 magnetization
--------------------------------------------
Iteration 10( 8) number of electron 1156.9999707 magnetization
--------------------------------------------
Iteration 10( 9) number of electron 1156.9999709 magnetization
--------------------------------------------
Iteration 10( 10) number of electron 1156.9999707 magnetization
--------------------------------------------
Iteration 10( 11) number of electron 1156.9999708 magnetization
--------------------------------------------
Iteration 10( 12) number of electron 1156.9999708 magnetization
--------------------------------------------
Iteration 10( 13) number of electron 1156.9999708 magnetization
--------------------------------------------
Iteration 10( 14) number of electron 1156.9999708 magnetization
--------------------------------------------
Iteration 10( 15) number of electron 1156.9999708 magnetization
--------------------------------------------
Iteration 10( 16) number of electron 1156.9999708 magnetization
--------------------------------------------
Iteration 10( 17) number of electron 1156.9999708 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 116.1348046 160.4410287 45.6459845 97.3932707 -54.1757342 42.3289190
in kB 111.6752514 154.2801254 43.8931878 93.6533887 -52.0953969 40.7034970
external PRESSURE = 103.2828549 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 9.64 kB
total pressure = 112.93 kB
Total+kin. 122.618 162.567 53.592 93.315 -51.150 40.114
energy-cutoff : 400.00
volume of cell : 1666.16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95253 0.31695 10.85946 -0.177033 1.699481 0.649203
3.20108 2.16595 1.32604 -0.478741 -0.763280 -0.711799
1.18593 0.22853 2.72726 -1.290285 -1.543949 -0.861439
3.15619 2.18882 4.02508 -0.645463 0.444128 1.497277
1.06792 0.21202 5.39881 0.119398 -0.199418 1.340719
3.07267 2.31631 6.80920 -0.369237 -0.949596 -0.501695
0.96934 0.30027 8.21580 1.926211 0.461242 -1.300256
3.03087 2.35674 9.49940 -0.712233 -0.819433 0.868532
0.80618 4.38936 10.83379 1.369397 -0.085787 1.785254
3.07016 6.32650 1.27994 -1.131183 -1.534375 1.970633
1.02884 4.24753 2.65830 0.157419 0.046735 -0.161834
3.04407 6.29070 4.14865 -0.354726 0.645304 -3.049399
0.92226 4.30644 5.47127 1.195187 0.459774 -0.323963
2.96696 6.34437 6.77403 0.031106 0.848259 -0.220375
0.83104 4.39256 8.15704 0.585739 0.964291 2.230677
2.89792 6.41098 9.45800 -0.057860 -0.585570 0.124237
0.92197 8.24706 -0.00108 0.468739 0.006121 -1.334434
2.85359 10.34873 1.31433 1.731396 -0.204733 1.254783
0.89536 8.34510 2.66312 1.273120 -1.332069 1.256068
2.92712 10.35740 4.05566 -0.705750 0.480995 0.356717
0.85371 8.39010 5.43369 1.307832 -0.686654 -1.380400
2.84979 10.48012 6.72111 -1.008502 0.168714 0.700645
0.73651 8.38194 8.06981 1.261425 0.555875 1.536921
2.81702 10.45158 9.50671 1.246441 5.694259 2.327618
5.36992 0.08701 0.04653 0.412730 -0.840536 -0.832602
7.36250 2.06815 1.35225 0.642797 0.274984 -0.045530
5.24949 0.16842 2.79661 1.774865 -0.834570 -1.320961
7.23942 2.18829 4.10535 2.622957 0.641809 -0.727056
5.30298 0.23837 5.51940 -0.785028 -0.466826 -1.496690
7.23199 2.26974 6.84869 0.235175 0.278796 -0.758685
5.12244 0.23569 8.20182 1.908743 1.180444 0.824312
7.28507 2.32775 9.56502 -3.063176 -0.418953 -0.548648
5.03507 4.34818 10.81919 -0.011775 2.222185 -0.399393
7.27708 6.19165 1.27608 1.640170 1.317568 -2.355062
5.31641 4.12241 2.68327 -2.365765 -1.333710 -0.326714
7.27257 6.36075 4.08592 -0.178929 -0.688164 0.753223
5.16822 4.35785 5.45948 -0.220157 -1.483646 1.062172
7.16042 6.39924 6.75216 -1.220677 -1.537440 1.860237
5.04285 4.34479 8.10947 1.644566 0.089021 2.193272
7.06335 6.38734 9.35862 -0.580014 0.814141 4.275757
4.83125 8.56976 10.90470 -0.086770 2.422793 0.862788
7.11212 10.24672 1.26381 -0.220209 1.874622 1.101551
5.12068 8.35497 2.74093 -1.600118 0.071763 -0.535578
7.09927 10.31860 4.01772 0.206584 2.039909 1.327494
5.05957 8.42482 5.43008 -1.216976 -1.509782 0.800214
7.02752 10.43520 6.81910 0.059524 0.003921 0.073301
4.85971 8.46976 8.10566 2.425628 -1.068779 1.012670
6.95789 10.56068 9.46961 -0.202696 -1.560451 1.397629
9.30510 0.34292 10.92234 -0.097160 0.242860 -0.352361
11.52103 2.14737 1.38022 0.030023 -0.213338 -0.412823
9.50326 0.13420 2.69401 -0.850633 0.142406 0.001161
11.53659 2.21170 4.04485 -3.204548 0.496878 -0.691364
9.37888 0.19735 5.38513 -0.204809 -0.444734 1.348492
11.34893 2.28289 6.76830 -1.453367 0.289653 1.614144
9.32412 0.38024 8.20135 0.693703 -1.241158 -1.127900
11.43553 2.46430 9.52577 -2.850271 -2.840521 1.660341
9.13872 4.35933 10.92394 0.445494 2.022723 -0.226937
11.38102 6.19676 1.38675 0.497644 0.257966 -0.336979
9.37624 4.18414 2.68135 -0.033420 0.668590 -0.005232
11.43699 6.31148 4.09758 -1.801505 -0.078565 -0.628613
9.27062 4.40127 5.50831 -2.668869 1.969124 3.129124
11.25953 6.41658 6.77768 0.201784 -0.677367 1.632130
9.22334 4.38360 8.30543 0.324114 0.302158 -2.008843
11.23722 6.41847 9.53300 -0.689934 1.148813 2.383113
9.35073 8.25168 0.04875 -0.912366 -0.256493 -2.854317
11.27606 10.31861 1.38445 0.563277 -0.480487 0.618098
9.16779 8.25751 2.66591 3.439955 1.770563 1.821121
11.23850 10.39155 4.09630 -0.702477 -1.310197 -0.136069
9.16262 8.39944 5.43289 1.102360 -0.960816 0.512731
11.19327 10.50560 6.81725 -1.889331 -0.587421 0.566588
9.14201 8.44694 8.19323 0.148181 0.068153 1.435330
11.12728 10.59825 9.55214 -1.180288 -1.786560 0.515306
2.43893 1.19398 5.31654 1.158795 4.142673 1.114791
0.38645 0.95429 1.34310 -0.571649 0.469888 0.113886
1.82240 3.28786 1.36209 0.622004 -0.012612 -1.114419
3.85859 3.05042 5.47640 -0.254686 0.646367 -0.887956
2.50238 1.31339 2.68886 -0.530278 0.181578 0.030781
0.28168 1.04509 4.00045 1.163977 -0.780507 1.032089
1.73632 3.43019 3.90394 2.334719 -1.291220 1.854332
3.91331 3.03041 2.72489 1.600104 1.278706 -1.208924
2.26302 1.45131 10.82614 0.833344 2.531230 1.092911
0.26685 1.11279 6.80332 -0.255181 0.053757 -0.200047
1.72171 3.69717 7.01290 2.356593 -3.142034 -3.070271
3.72890 3.22743 10.87284 -0.020479 -0.078208 0.274942
2.35438 1.49841 8.14902 -1.524264 -1.060319 -0.048598
0.22143 1.19248 9.57070 -0.697498 -0.025049 -1.222411
1.68260 3.51142 9.50807 -0.636966 0.976648 0.400570
3.80300 3.13431 8.15730 1.236381 0.840896 0.107569
2.15678 5.50720 5.38699 1.451913 -0.131241 1.203804
0.27670 4.99472 1.34213 -0.775702 0.460145 -0.462964
1.71758 7.45858 1.32694 0.684093 -0.993115 0.434013
3.75073 7.18793 5.41743 0.435426 -0.425332 1.284841
2.39130 5.51085 2.67977 -1.207661 -1.579528 0.154752
0.18788 5.06336 4.06555 -0.318416 0.263690 -0.497327
1.77388 7.50787 4.07299 -1.162072 0.664280 -0.636929
3.89839 7.10443 2.74108 -0.192590 -0.864125 -0.747295
2.38006 5.22849 0.01219 1.324600 2.421144 -0.934121
0.15970 5.24651 6.84054 -1.649114 -0.361043 -1.020528
1.60550 7.55522 6.75188 -0.241782 0.430095 0.060912
3.59156 7.33625 10.86998 -2.429209 -0.521704 -0.458086
2.19688 5.64451 8.08492 -1.307078 -2.026784 1.654538
0.12496 5.23506 9.52407 -1.090404 0.065434 -0.727378
1.59922 7.51385 9.38549 -1.766177 2.508520 1.342409
3.73137 7.16820 8.10950 0.080383 1.363495 -0.222221
2.15084 9.59795 5.40014 -0.832485 -0.103248 -0.406511
0.14411 9.11763 1.31305 -0.951092 0.329604 0.361569
1.60587 11.63135 1.30613 1.637471 -2.965289 1.580490
3.63906 11.29381 5.42175 0.543540 -0.394208 -0.320096
2.20912 9.54099 2.70211 -1.376125 -0.433375 0.164428
0.12837 9.07377 4.03084 -1.518297 1.832909 0.790407
1.55421 11.60037 4.09864 -0.167161 -0.983734 -1.548252
3.67630 11.16928 2.74717 0.283140 0.720556 -0.882874
2.25419 9.35268 0.15111 -1.253603 0.770256 0.171976
-0.03144 9.22299 6.74925 0.038901 0.130449 -0.459482
1.51006 11.71238 6.77091 -0.475794 -0.779197 0.428401
3.80944 11.01584 -0.00074 -0.663233 0.442722 -0.425278
2.06355 9.67998 7.95977 -3.333784 -1.013502 -4.415848
-0.14512 9.27597 9.51795 2.422432 -0.449411 0.043514
1.42296 11.68694 9.56741 0.084459 -0.452391 -1.183852
3.54290 11.27311 8.18140 0.571831 0.813142 -0.740777
6.49794 1.43272 5.43078 -0.164720 0.012163 0.966445
4.58803 0.94957 1.38221 -1.131932 0.683709 -0.453356
6.11951 3.41678 1.27763 -0.919386 -1.281762 2.203683
8.00178 3.07753 5.41480 -0.719055 -0.471327 0.813142
6.57994 1.33174 2.71930 -0.236672 0.478835 -0.046059
4.54471 1.09615 4.03909 -0.264029 -0.589982 1.259653
6.00658 3.44839 4.06984 -0.417045 0.123079 -0.093593
8.07708 2.98797 2.65439 -0.110976 0.109549 0.603786
6.42423 1.47990 10.91531 -0.008463 1.488006 -0.492437
4.47867 1.09863 6.82974 -1.177774 0.107174 -0.172651
5.98776 3.56663 6.84408 -0.967071 -1.165624 -0.830099
7.82176 3.26510 10.90574 1.436927 -1.024339 0.377145
6.40382 1.49463 8.22839 0.203897 -0.038368 -0.300805
4.34964 1.14633 9.58275 0.066663 -0.255709 -0.553477
5.89845 3.57710 9.60640 -0.766458 -0.787853 -2.411190
8.01213 3.02569 8.19116 0.606531 2.249148 0.557607
6.42068 5.47985 5.47759 1.147449 1.616655 -1.269493
4.47802 5.05629 1.20937 0.763273 -0.038122 2.917198
5.89536 7.44533 1.48641 1.815738 -0.517685 -0.641705
7.92505 7.16631 5.47584 0.220604 0.533875 -1.479435
6.45218 5.51675 2.69901 -2.572474 -1.175173 -0.316388
4.41097 5.13630 4.20496 -0.610851 -0.425193 -2.434002
5.86325 7.46837 4.03395 0.982679 0.879186 1.479502
8.09265 7.02301 2.66502 -2.558697 -0.808925 0.431538
6.31896 5.56206 10.84652 -0.467070 1.845764 0.130039
4.33081 5.15509 6.82554 -1.060973 0.244030 -1.820117
5.81201 7.60680 6.81797 -0.444385 0.165802 -1.446655
7.81035 7.28861 10.82222 -0.975214 -0.019489 1.148523
6.36854 5.51065 8.13245 -0.430699 -0.237022 -1.007105
4.28352 5.27989 9.42979 -0.416288 -1.298613 1.464589
5.74481 7.61333 9.38535 0.982960 -0.260700 -0.989811
7.81378 7.18683 8.12349 2.242984 1.441122 -0.172856
6.30314 9.57106 5.44648 0.089381 0.224338 -0.424650
4.29607 9.10644 1.39023 0.681309 -0.243423 -0.570264
5.82926 11.53640 1.31580 -0.001011 -1.329046 1.048403
7.84391 11.17856 5.43857 -0.436419 -0.560003 -0.399834
6.35545 9.55708 2.71754 -1.118912 -1.569427 -0.701884
4.21600 9.17241 4.08969 1.503983 -0.341973 -0.014070
5.79411 11.59541 4.07340 -0.793400 -0.128760 0.585213
7.85711 11.12056 2.68798 0.986136 0.718552 -0.648141
6.13000 9.65441 10.84727 0.577997 0.808696 0.761608
4.09246 9.21796 6.80280 1.645006 0.275237 -1.400957
5.68620 11.65045 6.81871 0.118871 -0.498956 -0.195015
7.68603 11.34581 10.90206 -0.251134 -0.014197 -0.754551
6.23424 9.67498 8.16431 -1.066824 -0.986145 -0.843375
4.15735 9.25739 9.46134 1.069648 0.244626 0.839418
5.61303 11.64744 9.52272 -1.033692 1.184493 0.238054
7.68940 11.32484 8.15977 1.766996 0.875482 -0.233931
10.68066 1.23588 5.48770 1.792169 4.103102 -1.354308
8.69662 0.90348 1.26386 0.444796 0.115181 1.927197
10.24524 3.43732 1.32106 -0.458805 -1.142919 0.112810
12.23128 2.99809 5.46363 -3.505414 1.238105 0.040281
10.75116 1.36391 2.72373 -0.783788 -1.492971 -0.689653
8.60614 0.96248 4.05048 0.131998 0.296085 -0.019011
10.22281 3.37932 3.78080 1.270436 -1.498098 -2.148110
12.18860 3.03696 2.71306 2.539206 0.676176 -1.013167
10.50813 1.58922 10.93356 0.950127 0.553550 -0.536184
8.49836 1.04604 6.81544 0.217679 0.641275 -0.329549
10.06659 3.69642 7.04952 1.923232 -2.965588 0.094239
12.01867 3.26069 10.90435 0.903648 0.217945 0.353092
10.69865 1.50471 8.15653 -1.751715 -0.616781 1.211610
8.50402 1.12395 9.54503 0.360678 0.219796 0.419385
10.01628 3.57516 9.58770 -0.414109 0.066251 0.641043
12.10163 3.15664 8.23362 2.096517 2.045055 -2.186777
10.68497 5.45781 5.48877 -0.944616 1.240700 -0.838921
8.58125 5.05734 1.33449 0.320167 -1.395278 0.554684
10.08307 7.48481 1.37693 0.453839 -0.218151 -0.360092
12.13675 7.15393 5.41942 -0.369998 0.573666 0.921933
10.52090 5.54887 2.77523 1.233908 -0.655334 -1.058220
8.53478 5.08908 4.10154 -0.865772 0.383793 -0.569914
10.00871 7.50002 4.09614 -0.076336 0.300163 0.542317
12.14276 7.11154 2.68163 0.424883 -0.260389 0.733992
10.69050 5.35601 0.02973 0.031354 0.293366 -0.740800
8.47775 5.14983 6.81060 -1.609625 1.587027 0.885849
9.89781 7.51064 6.84557 0.596514 1.093479 -1.001017
11.99604 7.25064 10.90507 -0.561800 0.294102 0.275289
10.48711 5.68427 8.26017 -1.436734 -2.061163 -0.740651
8.36351 5.20581 9.58619 0.620671 -0.479207 -1.151393
9.87607 7.71451 9.59110 0.654944 -0.866848 -0.449128
11.93897 7.23729 8.23058 2.061251 1.602253 -1.863591
10.39374 9.56616 5.44967 1.326595 1.443496 0.299017
8.46691 9.13812 1.33017 0.265429 -1.249743 0.443078
10.02412 11.53247 1.36652 -0.370703 -0.450988 -0.123451
11.88970 11.30069 5.45155 0.708763 -0.661061 -0.007503
10.50133 9.51738 2.78596 -0.444916 -0.795421 -1.581109
8.36359 9.09089 4.05395 -0.463408 0.352653 -0.004985
9.90734 11.52222 3.97498 -0.525141 0.776211 1.749778
12.08282 11.09824 2.82666 0.751918 1.471076 -2.268095
10.36084 9.72329 10.88094 -0.586803 0.704225 1.301694
8.35263 9.18520 6.87725 -0.529893 1.015426 -1.519012
9.79470 11.73469 6.83463 0.974217 -2.182832 0.272793
11.79748 11.44463 10.92881 0.080124 -0.637770 -0.079447
10.46722 9.68245 8.17865 -1.763811 -0.571004 -0.342515
8.26482 9.31082 9.57071 0.161064 0.375885 -0.986472
9.74178 11.74444 9.56951 0.703924 -0.272524 -0.823441
11.90853 11.31547 8.23170 0.651257 1.171226 -1.201718
1.13081 2.66662 5.59104 1.979019 -0.621557 -0.050696
2.31939 9.33129 9.25081 -2.448149 -5.774373 2.160119
5.17948 7.17383 10.71378 1.379588 -2.256638 -0.517593
5.30409 5.92596 2.29521 0.871106 0.855631 -0.372065
10.03211 3.44660 5.19550 3.104241 -4.051794 0.682111
-----------------------------------------------------------------------------------
total drift: -0.006134 0.002827 -0.035521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1637.6615317057 eV
energy without entropy= -1637.5452218195 energy(sigma->0) = -1637.62276174
d Force =-0.3875619E+00[-0.167E+01, 0.895E+00] d Energy =-0.1309543E+00-0.257E+00
d Force =-0.2198768E+02[-0.333E+02,-0.106E+02] d Ewald =-0.3870438E+02 0.167E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 14784 0
maximum distance moved by ions : 0.24E-01
--------------------------------------- Ionic step 11 -------------------------------------------
--------------------------------------------
Iteration 11( 1) number of electron 1156.9999741 magnetization
--------------------------------------------
Iteration 11( 2) number of electron 1156.9999744 magnetization
--------------------------------------------
Iteration 11( 3) number of electron 1156.9999741 magnetization
--------------------------------------------
Iteration 11( 4) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 5) number of electron 1156.9999741 magnetization
--------------------------------------------
Iteration 11( 6) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 7) number of electron 1156.9999742 magnetization
--------------------------------------------
Iteration 11( 8) number of electron 1156.9999742 magnetization
--------------------------------------------
Iteration 11( 9) number of electron 1156.9999742 magnetization
--------------------------------------------
Iteration 11( 10) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 11) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 12) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 13) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 14) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 15) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 16) number of electron 1156.9999743 magnetization
--------------------------------------------
Iteration 11( 17) number of electron 1156.9999743 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 115.3320681 149.8661215 40.3085615 96.5366996 -55.4258037 39.2547878
in kB 110.8082151 143.9876844 38.7274747 92.7500872 -53.2517492 37.7150349
external PRESSURE = 97.8411247 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 9.44 kB
total pressure = 107.29 kB
Total+kin. 119.827 154.673 47.355 93.332 -53.727 36.684
energy-cutoff : 400.00
volume of cell : 1667.59
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95471 0.33036 10.85652 -0.580965 1.190233 1.082242
3.20386 2.16295 1.32214 -0.525690 -0.271286 -0.172133
1.18637 0.22638 2.72790 -1.185670 -1.375106 -0.912367
3.16060 2.18930 4.03583 -0.392218 0.507876 1.077749
1.06279 0.21595 5.39594 0.295086 -0.205820 1.334277
3.06915 2.30726 6.81296 0.039781 -0.493625 -0.589081
0.97812 0.30383 8.21595 1.846804 0.480526 -1.575131
3.02332 2.35116 9.50657 -0.376943 -0.370008 0.775793
0.80533 4.38686 10.82343 1.545477 -0.183735 2.381118
3.06591 6.33369 1.27338 -0.747846 -2.180214 3.053867
1.03330 4.24556 2.66171 0.099559 0.201773 -0.778049
3.03486 6.29623 4.15795 0.236768 0.513203 -3.616662
0.92456 4.29840 5.46043 1.486848 1.116489 0.093721
2.97311 6.34394 6.77446 0.175832 0.851305 -0.260042
0.82150 4.41309 8.16342 1.075907 0.530217 1.554738
2.88992 6.41532 9.46126 0.533961 -1.082134 0.219173
0.64702 8.55549 10.89425 -0.088686 -0.483578 -0.289655
2.85989 10.36453 1.31272 1.285286 -0.558720 1.950074
0.90048 8.34813 2.65993 1.058696 -1.386639 1.341498
2.92226 10.37346 4.06307 -0.554552 0.171278 -0.017276
0.85690 8.38487 5.42620 1.284452 -0.428717 -1.446474
2.85250 10.47828 6.71695 -1.139654 0.456846 0.496546
0.74343 8.37461 8.07223 0.975713 0.851046 0.770484
2.81533 10.45851 9.51384 -1.621363 -0.261218 0.017033
5.36686 0.08264 0.04521 0.586247 -0.483866 -0.566628
7.37550 2.06705 1.35180 0.349934 0.393733 0.237745
5.26064 0.17063 2.79802 1.617528 -0.571722 -1.192451
7.24298 2.18943 4.10466 2.597527 0.635962 -0.352036
5.30050 0.23193 5.52410 -0.671091 -0.033734 -1.542045
7.24757 2.27147 6.84783 -0.256651 0.254829 -0.669360
5.12382 0.23831 8.20484 1.840287 1.125497 0.809678
7.27994 2.33122 9.56805 -2.994114 -0.615524 -0.360992
5.03877 4.34873 10.80561 -0.453175 2.592808 0.736223
7.30263 6.20294 1.28430 1.814447 1.039954 -3.378294
5.32773 4.11885 2.68558 -3.534543 -1.011343 -0.792047
7.28643 6.37951 4.08328 -0.566550 -1.084880 1.599208
5.18078 4.35338 5.46249 -0.566271 -1.046409 0.605497
7.16651 6.41371 6.76439 -1.369994 -1.804130 1.517219
5.04699 4.34539 8.11749 1.534144 0.167839 1.535036
7.06803 6.38973 9.36438 -1.028377 0.963093 4.326416
4.83693 8.58543 10.91049 0.203742 1.087505 0.217743
7.10712 10.25791 1.26024 0.186617 1.842757 1.530393
5.13030 8.36765 2.74485 -2.442281 -0.648720 -0.396257
7.10149 10.33261 4.03019 0.124302 2.053637 1.028410
5.07109 8.42827 5.42853 -1.575785 -1.863994 0.809504
7.03548 10.44436 6.82613 -0.164542 0.026419 0.048205
4.86038 8.48404 8.09992 2.762285 -1.556729 1.131363
6.95494 10.56831 9.47637 0.043992 -1.517891 1.095182
9.29300 0.34426 10.92255 0.441970 0.346169 -0.292768
11.51973 2.14957 1.38214 0.204462 -0.126760 -0.039578
9.50739 0.14139 2.68912 -0.639785 -0.009484 0.428133
11.53249 2.21488 4.05220 -3.511811 0.691944 -1.149096
9.37238 0.19752 5.39199 0.417310 -0.269556 1.269742
11.34627 2.28865 6.76917 -1.471250 0.214846 1.982929
9.32087 0.38597 8.19724 0.890788 -1.265324 -0.735727
11.43141 2.47113 9.53495 -2.582166 -2.658423 1.435858
9.14462 4.36099 10.92799 0.466420 2.000899 -0.250833
11.39183 6.20171 1.39032 0.518405 0.171883 -0.352455
9.37742 4.19401 2.67117 0.294187 0.155143 0.685084
11.44047 6.32097 4.10915 -1.661005 -0.318952 -1.040450
9.27120 4.40688 5.51778 -1.621299 0.812354 2.401668
11.27004 6.42390 6.77887 0.008095 -0.534853 2.101825
9.22731 4.37992 8.31191 -0.096215 0.973422 -1.701525
11.24272 6.42776 9.54908 -0.697449 1.468674 2.199491
9.36157 8.26669 0.04510 -0.974945 -0.553726 -2.781651
11.28338 10.32322 1.38547 0.345799 -0.359195 0.921557
9.16607 8.25678 2.67006 3.753176 2.151742 1.466417
11.24560 10.39741 4.10636 -0.865008 -1.178075 -0.750967
9.16698 8.41136 5.42233 1.150056 -1.072579 0.885258
11.20080 10.51544 6.82033 -1.833698 -0.731780 0.857191
9.13742 8.46761 8.19204 0.396589 -0.516312 1.777671
11.12217 10.61134 9.55629 -1.088758 -1.583019 0.565288
2.45339 1.18706 5.30882 0.667330 4.214255 1.447525
0.38752 0.95104 1.34999 -0.528135 0.476467 -0.172787
1.81239 3.28981 1.34485 0.899463 -0.339372 -0.792524
3.84898 3.05229 5.47419 -0.162183 0.557564 -0.708850
2.51201 1.30930 2.69650 -0.659835 0.217642 -0.135565
0.27684 1.04802 3.99032 1.332804 -0.848982 1.399383
1.74282 3.43349 3.89554 2.445651 -1.549186 2.031235
3.91428 3.04629 2.73937 1.436937 0.758412 -1.305073
2.26589 1.44462 10.83697 0.808820 2.478656 0.815405
0.27677 1.11331 6.79975 -0.394250 0.305261 -0.225585
1.73080 3.71444 7.01500 1.862596 -3.273198 -3.182017
3.72829 3.22655 10.87875 0.044489 -0.232981 0.057353
2.35978 1.50068 8.14621 -1.810709 -1.251098 0.258390
0.21798 1.18883 9.57262 -0.536863 0.111895 -1.242521
1.70096 3.52451 9.51802 -0.935206 0.758410 0.170940
3.81362 3.12975 8.16789 1.018518 0.756440 -0.022389
2.15040 5.51191 5.39502 1.397051 -0.221126 1.058700
0.27795 4.99141 1.33969 -0.843627 0.596179 -0.461440
1.70914 7.45707 1.32364 0.522202 -0.891938 0.326405
3.74696 7.19243 5.42709 0.529733 -0.373831 1.248131
2.39554 5.51138 2.67608 -1.687127 -1.674362 0.350385
0.19586 5.04988 4.06353 -0.660843 0.652405 -0.465195
1.78367 7.52404 4.08299 -1.555304 0.602420 -0.781784
3.89575 7.09050 2.74172 -0.072877 0.223265 -0.712112
2.38973 5.21136 0.01252 1.187750 2.840947 -1.177913
0.14226 5.26761 6.85023 -1.153956 -0.812110 -1.021255
1.60647 7.54173 6.73116 -0.250310 0.682573 0.634972
3.57060 7.34398 10.88176 -2.350733 -0.075082 -1.053533
2.20810 5.64941 8.09317 -1.511469 -1.982487 1.510898
0.12236 5.22569 9.52572 -1.139646 0.487755 -0.687623
1.59687 7.51220 9.37878 -1.992760 1.984171 1.414008
3.74574 7.17517 8.11766 -0.315158 1.194558 -0.271302
2.14664 9.60956 5.39019 -0.836285 -0.168251 -0.079194
0.14205 9.12935 1.32912 -0.971789 0.213071 -0.100054
1.59776 11.62665 1.30342 1.769249 -2.860925 1.350488
3.63433 11.30808 5.42560 0.516338 -0.593929 -0.345818
2.19230 9.53779 2.71287 -0.623684 0.208204 -0.102813
0.11655 9.08522 4.02720 -1.315673 1.498402 0.934268
1.55585 11.60831 4.09247 -0.270289 -0.965952 -1.404814
3.68088 11.18370 2.75030 0.016609 0.318649 -0.917622
2.23178 9.34380 0.17516 -0.344750 1.660219 -0.624910
-0.03058 9.21862 6.74316 -0.026714 0.212039 -0.341530
1.50262 11.71649 6.76146 -0.384046 -0.762560 0.485549
3.81870 11.01520 0.00680 -0.963566 0.322708 -0.719343
2.05282 9.68762 7.93544 -2.871457 -1.032279 -1.223823
-0.14876 9.27274 9.53307 2.410252 -0.174451 -0.323319
1.41909 11.68341 9.56029 0.281586 -0.443173 -0.878716
3.52899 11.28281 8.16767 0.823289 0.863230 -0.198120
6.48879 1.44486 5.43702 -0.186526 -0.323988 0.944603
4.57869 0.96542 1.38986 -0.622335 0.153538 -0.546500
6.11832 3.40392 1.27633 -0.937268 -1.103652 2.133730
7.99177 3.07086 5.42954 -0.411208 -0.256055 0.674150
6.60223 1.33743 2.72149 -0.769879 0.021392 -0.083219
4.54968 1.07571 4.05414 -0.366736 -0.147790 1.009374
6.01750 3.46329 4.07396 -0.333763 -0.096048 -0.102283
8.06742 2.99112 2.67428 0.180474 0.252945 0.286711
6.42224 1.47332 10.92506 0.131006 1.506561 -0.535914
4.47655 1.10134 6.85293 -1.055112 -0.000783 -0.605802
5.98868 3.53970 6.84241 -1.227865 -0.554694 -0.620704
7.81229 3.26881 10.92610 1.760090 -1.111811 -0.019045
6.40627 1.49270 8.24645 0.194018 -0.136762 -0.506733
4.34696 1.14155 9.58702 0.043044 -0.356780 -0.449848
5.90844 3.59225 9.60255 -0.639441 -1.092679 -2.359115
8.00204 3.02531 8.20395 0.920925 2.363741 0.442631
6.42532 5.48410 5.48304 1.267476 1.643897 -1.257901
4.47264 5.07292 1.23087 1.252287 -0.828696 1.991060
5.88636 7.42744 1.47037 1.971916 0.008560 -0.005346
7.92126 7.17444 5.46808 0.548513 0.684963 -1.079663
6.44250 5.51228 2.68801 -1.414442 -0.761594 -0.183160
4.41488 5.14831 4.19470 -0.275718 -0.793522 -1.814002
5.86576 7.48015 4.04205 1.258524 0.603982 1.125072
8.09086 7.02347 2.68108 -2.477558 -0.842134 0.055208
6.32672 5.56769 10.85982 -0.511036 1.809052 0.092185
4.33177 5.15974 6.81019 -0.785702 -0.121459 -1.182050
5.81302 7.59643 6.80516 -0.573448 0.617486 -1.263312
7.81307 7.29681 10.83693 -0.807559 0.026081 1.068975
6.37082 5.51419 8.13343 -0.371970 -0.301908 -1.055793
4.28405 5.26966 9.42899 -0.469179 -1.002946 1.481813
5.77032 7.61944 9.35403 0.303829 0.099877 -0.062113
7.81152 7.20338 8.13805 2.503691 1.374751 -0.548444
6.29501 9.57587 5.44945 0.461578 0.557243 -0.325584
4.29434 9.12610 1.39808 0.908225 -0.492391 -0.761052
5.82119 11.52953 1.32502 -0.070743 -0.995091 0.755296
7.84909 11.18424 5.44395 -0.696389 -0.784384 -0.301335
6.35076 9.56883 2.72426 -0.863689 -1.509700 -0.808075
4.21853 9.15740 4.10045 1.185022 0.286001 -0.229904
5.79053 11.61353 4.07380 -0.462213 -0.517849 0.693517
7.86159 11.13802 2.69967 0.682896 0.317630 -0.819755
6.13744 9.66266 10.84308 0.383860 0.755318 0.905020
4.08414 9.23356 6.80791 1.964177 -0.012186 -1.463284
5.68277 11.64367 6.80989 0.144672 -0.327818 0.052948
7.69569 11.35376 10.90172 -0.636639 -0.276318 -0.681791
6.23407 9.68120 8.17048 -0.909711 -0.740281 -0.976791
4.14629 9.26349 9.45595 1.165992 0.525879 1.126435
5.61836 11.65646 9.52612 -1.273400 1.096689 0.284843
7.68306 11.35400 8.16785 1.542452 0.298931 -0.224736
10.70056 1.23880 5.49352 1.229667 3.659499 -1.268523
8.70184 0.88638 1.28186 0.094448 0.628664 1.573413
10.24477 3.43474 1.33175 -0.628612 -0.979384 -0.442566
12.21282 3.01138 5.47556 -3.557008 1.305305 -0.041734
10.76154 1.36777 2.72759 -1.085400 -1.889298 -0.817125
8.60496 0.93623 4.07316 -0.184552 1.044896 -0.399086
10.22910 3.36923 3.74780 0.889461 -1.099076 -0.969982
12.19000 3.03383 2.71475 2.858963 0.821480 -0.964444
10.50701 1.60004 10.94702 0.761614 0.366810 -0.753719
8.49581 1.04208 6.83050 0.195545 0.869543 -0.639714
10.05424 3.71130 7.07064 2.414586 -3.176215 -0.034024
12.01172 3.26798 10.91947 0.978669 0.181259 -0.021929
10.70977 1.50592 8.16607 -1.743618 -0.423811 0.985873
8.51245 1.11704 9.54981 -0.101451 0.827424 0.507560
10.01951 3.58677 9.58140 -0.416702 -0.165506 1.102898
12.12039 3.17281 8.24452 1.587121 1.562064 -1.999388
10.69876 5.47159 5.49205 -1.390304 0.840183 -0.907441
8.58594 5.04801 1.33483 0.227690 -1.052812 0.684357
10.08413 7.49289 1.36089 0.385264 -0.433900 0.198405
12.14511 7.15668 5.42773 -0.422227 0.693743 0.621201
10.53539 5.54060 2.77002 1.022121 -0.331957 -0.829569
8.53581 5.08656 4.11553 -0.965589 0.649495 -0.914240
10.00904 7.52111 4.09194 -0.005714 -0.103990 0.696227
12.13045 7.12036 2.68076 0.744381 -0.144358 1.047957
10.43229 5.65331 10.94089 -0.252136 0.025418 -0.606173
8.47559 5.15053 6.82252 -1.594037 1.818567 0.786629
9.90320 7.51871 6.84962 0.412223 1.215146 -1.168228
11.99573 7.26559 10.91629 -0.335847 0.297327 0.118006
10.49385 5.70071 8.29217 -1.705906 -2.348497 -1.382584
8.35037 5.20725 9.59572 0.998964 -0.708937 -1.150484
9.89290 7.72208 9.59040 0.275591 -0.622241 -0.305674
11.94214 7.25435 8.23179 2.123597 1.438614 -1.559559
10.39840 9.58573 5.44886 1.002173 1.137727 0.490481
8.46489 9.13875 1.33588 0.026755 -1.102110 0.431847
10.01293 11.54015 1.35806 0.004187 -0.718365 0.093909
11.88279 11.30782 5.45893 0.970687 -0.380720 -0.084086
10.49078 9.49752 2.79284 0.060759 0.147335 -1.534760
8.35434 9.09314 4.06383 -0.486659 0.456042 -0.213185
9.90276 11.54738 3.97849 -0.004908 0.200681 1.695769
12.10161 11.11287 2.83031 0.021035 1.036648 -2.081277
10.36333 9.73393 10.89566 -0.627003 0.748521 0.985889
8.34710 9.19894 6.88251 -0.368063 0.968272 -1.583577
9.77669 11.74211 6.83566 1.337138 -2.317990 0.388107
11.78478 11.45466 10.93199 0.541155 -0.352231 -0.129769
10.47874 9.67039 8.20316 -1.571913 0.115972 -0.886068
8.26552 9.30771 9.58126 0.086382 0.707166 -1.194734
9.74103 11.77226 9.56209 0.937302 -0.756948 -0.727410
11.91751 11.34665 8.23946 0.062160 0.398835 -1.222772
1.04279 2.68899 5.49798 2.444564 -0.910780 0.237911
2.31187 9.05165 9.30589 -0.035493 0.153160 1.799075
5.08010 7.10854 10.77489 1.426218 -1.525965 -0.718905
5.54724 5.97908 2.26085 -0.086605 0.831076 0.284300
10.02855 3.40037 5.25142 2.403707 -3.141259 0.416771
-----------------------------------------------------------------------------------
total drift: -0.010931 -0.011629 0.010884
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1639.1615323935 eV
energy without entropy= -1639.0278844106 energy(sigma->0) = -1639.11698307
d Force = 0.1422137E+01[-0.449E+00, 0.329E+01] d Energy = 0.1500001E+01-0.779E-01
d Force =-0.8539393E+01[-0.203E+02, 0.321E+01] d Ewald =-0.2687612E+02 0.183E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 525468405 16128 0
maximum distance moved by ions : 0.24E-01
--------------------------------------- Ionic step 12 -------------------------------------------
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Iteration 12( 1) number of electron 1156.9999743 magnetization
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Iteration 12( 2) number of electron 1156.9999739 magnetization
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Iteration 12( 3) number of electron 1156.9999739 magnetization
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Iteration 12( 4) number of electron 1156.9999740 magnetization
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Iteration 12( 5) number of electron 1156.9999743 magnetization
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Iteration 12( 6) number of electron 1156.9999740 magnetization
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Iteration 12( 7) number of electron 1156.9999744 magnetization
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Iteration 12( 8) number of electron 1156.9999741 magnetization