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- .gitattributes +2 -0
- 3_epc/displacements/group_6/errs.txt +0 -0
- 3_epc/displacements/group_6/nerrs.txt +0 -0
- 3_epc/displacements/group_6/nscf.in +261 -0
- 3_epc/displacements/group_6/nscf.out +0 -0
- 3_epc/displacements/group_6/pw2bgw.in +19 -0
- 3_epc/displacements/group_6/pw2bgw.out +57 -0
- 3_epc/displacements/group_6/reconstruction/aohamiltonian/element.dat +2 -0
- 3_epc/displacements/group_6/reconstruction/aohamiltonian/graph.pkl +3 -0
- 3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians.h5 +3 -0
- 3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians_pred.h5 +3 -0
- 3_epc/displacements/group_6/reconstruction/aohamiltonian/info.json +1 -0
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- 3_epc/displacements/group_6/reconstruction/aohamiltonian/rc.h5 +3 -0
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- 3_epc/displacements/group_6/reconstruction/aohamiltonian/rh_pred.h5 +3 -0
- 3_epc/displacements/group_6/reconstruction/aohamiltonian/rlat.dat +3 -0
- 3_epc/displacements/group_6/reconstruction/aohamiltonian/site_positions.dat +3 -0
- 3_epc/displacements/group_6/reconstruction/calc.py +10 -0
- 3_epc/displacements/group_6/reconstruction/hpro.log +59 -0
- 3_epc/displacements/group_6/scf.in +44 -0
- 3_epc/displacements/group_6/scf.out +2372 -0
- 3_epc/displacements/group_6/tmp/VSC +3 -0
- 3_epc/displacements/group_6/tmp/scf.save/C.upf +0 -0
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- 3_epc/displacements/group_6/tmp/scf.xml +0 -0
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.gitattributes
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@@ -233,3 +233,5 @@ aobasis/siesta.DM filter=lfs diff=lfs merge=lfs -text
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2_training/forces/diamond_ase_ref.nequip.pt2 filter=lfs diff=lfs merge=lfs -text
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3_epc/displacements/group_8/tmp/VSC filter=lfs diff=lfs merge=lfs -text
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3_epc/displacements/group_8/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text
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2_training/forces/diamond_ase_ref.nequip.pt2 filter=lfs diff=lfs merge=lfs -text
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3_epc/displacements/group_8/tmp/VSC filter=lfs diff=lfs merge=lfs -text
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3_epc/displacements/group_8/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text
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3_epc/displacements/group_6/tmp/VSC filter=lfs diff=lfs merge=lfs -text
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3_epc/displacements/group_6/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text
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3_epc/displacements/group_6/errs.txt
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3_epc/displacements/group_6/nerrs.txt
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3_epc/displacements/group_6/nscf.in
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| 1 |
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&CONTROL
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| 2 |
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calculation = 'nscf'
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verbosity = 'high'
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tstress = .false.
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tprnfor = .true.
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outdir = './tmp/'
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prefix = 'scf'
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pseudo_dir = '/home/apolyukhin/scripts/ml/diamond-qe/pseudos/'
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/
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&SYSTEM
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ibrav = 0
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nbnd = 8
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ecutwfc = 60
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nosym = .true.
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noinv = .true.
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ntyp = 1
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nat = 2
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| 18 |
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/
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&ELECTRONS
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electron_maxstep = 1000
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conv_thr = 1e-13
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mixing_mode = 'plain'
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| 23 |
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mixing_beta = 0.7
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diagonalization = 'david'
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/
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| 26 |
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&IONS
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/
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&CELL
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| 29 |
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/
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ATOMIC_SPECIES
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| 32 |
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C 12.011 C.upf
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K_POINTS crystal
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0.166666666667 0.833333333333 0.666666666667 4.62962963e-03
|
| 107 |
+
0.166666666667 0.833333333333 0.833333333333 4.62962963e-03
|
| 108 |
+
0.333333333333 0.000000000000 0.000000000000 4.62962963e-03
|
| 109 |
+
0.333333333333 0.000000000000 0.166666666667 4.62962963e-03
|
| 110 |
+
0.333333333333 0.000000000000 0.333333333333 4.62962963e-03
|
| 111 |
+
0.333333333333 0.000000000000 0.500000000000 4.62962963e-03
|
| 112 |
+
0.333333333333 0.000000000000 0.666666666667 4.62962963e-03
|
| 113 |
+
0.333333333333 0.000000000000 0.833333333333 4.62962963e-03
|
| 114 |
+
0.333333333333 0.166666666667 0.000000000000 4.62962963e-03
|
| 115 |
+
0.333333333333 0.166666666667 0.166666666667 4.62962963e-03
|
| 116 |
+
0.333333333333 0.166666666667 0.333333333333 4.62962963e-03
|
| 117 |
+
0.333333333333 0.166666666667 0.500000000000 4.62962963e-03
|
| 118 |
+
0.333333333333 0.166666666667 0.666666666667 4.62962963e-03
|
| 119 |
+
0.333333333333 0.166666666667 0.833333333333 4.62962963e-03
|
| 120 |
+
0.333333333333 0.333333333333 0.000000000000 4.62962963e-03
|
| 121 |
+
0.333333333333 0.333333333333 0.166666666667 4.62962963e-03
|
| 122 |
+
0.333333333333 0.333333333333 0.333333333333 4.62962963e-03
|
| 123 |
+
0.333333333333 0.333333333333 0.500000000000 4.62962963e-03
|
| 124 |
+
0.333333333333 0.333333333333 0.666666666667 4.62962963e-03
|
| 125 |
+
0.333333333333 0.333333333333 0.833333333333 4.62962963e-03
|
| 126 |
+
0.333333333333 0.500000000000 0.000000000000 4.62962963e-03
|
| 127 |
+
0.333333333333 0.500000000000 0.166666666667 4.62962963e-03
|
| 128 |
+
0.333333333333 0.500000000000 0.333333333333 4.62962963e-03
|
| 129 |
+
0.333333333333 0.500000000000 0.500000000000 4.62962963e-03
|
| 130 |
+
0.333333333333 0.500000000000 0.666666666667 4.62962963e-03
|
| 131 |
+
0.333333333333 0.500000000000 0.833333333333 4.62962963e-03
|
| 132 |
+
0.333333333333 0.666666666667 0.000000000000 4.62962963e-03
|
| 133 |
+
0.333333333333 0.666666666667 0.166666666667 4.62962963e-03
|
| 134 |
+
0.333333333333 0.666666666667 0.333333333333 4.62962963e-03
|
| 135 |
+
0.333333333333 0.666666666667 0.500000000000 4.62962963e-03
|
| 136 |
+
0.333333333333 0.666666666667 0.666666666667 4.62962963e-03
|
| 137 |
+
0.333333333333 0.666666666667 0.833333333333 4.62962963e-03
|
| 138 |
+
0.333333333333 0.833333333333 0.000000000000 4.62962963e-03
|
| 139 |
+
0.333333333333 0.833333333333 0.166666666667 4.62962963e-03
|
| 140 |
+
0.333333333333 0.833333333333 0.333333333333 4.62962963e-03
|
| 141 |
+
0.333333333333 0.833333333333 0.500000000000 4.62962963e-03
|
| 142 |
+
0.333333333333 0.833333333333 0.666666666667 4.62962963e-03
|
| 143 |
+
0.333333333333 0.833333333333 0.833333333333 4.62962963e-03
|
| 144 |
+
0.500000000000 0.000000000000 0.000000000000 4.62962963e-03
|
| 145 |
+
0.500000000000 0.000000000000 0.166666666667 4.62962963e-03
|
| 146 |
+
0.500000000000 0.000000000000 0.333333333333 4.62962963e-03
|
| 147 |
+
0.500000000000 0.000000000000 0.500000000000 4.62962963e-03
|
| 148 |
+
0.500000000000 0.000000000000 0.666666666667 4.62962963e-03
|
| 149 |
+
0.500000000000 0.000000000000 0.833333333333 4.62962963e-03
|
| 150 |
+
0.500000000000 0.166666666667 0.000000000000 4.62962963e-03
|
| 151 |
+
0.500000000000 0.166666666667 0.166666666667 4.62962963e-03
|
| 152 |
+
0.500000000000 0.166666666667 0.333333333333 4.62962963e-03
|
| 153 |
+
0.500000000000 0.166666666667 0.500000000000 4.62962963e-03
|
| 154 |
+
0.500000000000 0.166666666667 0.666666666667 4.62962963e-03
|
| 155 |
+
0.500000000000 0.166666666667 0.833333333333 4.62962963e-03
|
| 156 |
+
0.500000000000 0.333333333333 0.000000000000 4.62962963e-03
|
| 157 |
+
0.500000000000 0.333333333333 0.166666666667 4.62962963e-03
|
| 158 |
+
0.500000000000 0.333333333333 0.333333333333 4.62962963e-03
|
| 159 |
+
0.500000000000 0.333333333333 0.500000000000 4.62962963e-03
|
| 160 |
+
0.500000000000 0.333333333333 0.666666666667 4.62962963e-03
|
| 161 |
+
0.500000000000 0.333333333333 0.833333333333 4.62962963e-03
|
| 162 |
+
0.500000000000 0.500000000000 0.000000000000 4.62962963e-03
|
| 163 |
+
0.500000000000 0.500000000000 0.166666666667 4.62962963e-03
|
| 164 |
+
0.500000000000 0.500000000000 0.333333333333 4.62962963e-03
|
| 165 |
+
0.500000000000 0.500000000000 0.500000000000 4.62962963e-03
|
| 166 |
+
0.500000000000 0.500000000000 0.666666666667 4.62962963e-03
|
| 167 |
+
0.500000000000 0.500000000000 0.833333333333 4.62962963e-03
|
| 168 |
+
0.500000000000 0.666666666667 0.000000000000 4.62962963e-03
|
| 169 |
+
0.500000000000 0.666666666667 0.166666666667 4.62962963e-03
|
| 170 |
+
0.500000000000 0.666666666667 0.333333333333 4.62962963e-03
|
| 171 |
+
0.500000000000 0.666666666667 0.500000000000 4.62962963e-03
|
| 172 |
+
0.500000000000 0.666666666667 0.666666666667 4.62962963e-03
|
| 173 |
+
0.500000000000 0.666666666667 0.833333333333 4.62962963e-03
|
| 174 |
+
0.500000000000 0.833333333333 0.000000000000 4.62962963e-03
|
| 175 |
+
0.500000000000 0.833333333333 0.166666666667 4.62962963e-03
|
| 176 |
+
0.500000000000 0.833333333333 0.333333333333 4.62962963e-03
|
| 177 |
+
0.500000000000 0.833333333333 0.500000000000 4.62962963e-03
|
| 178 |
+
0.500000000000 0.833333333333 0.666666666667 4.62962963e-03
|
| 179 |
+
0.500000000000 0.833333333333 0.833333333333 4.62962963e-03
|
| 180 |
+
0.666666666667 0.000000000000 0.000000000000 4.62962963e-03
|
| 181 |
+
0.666666666667 0.000000000000 0.166666666667 4.62962963e-03
|
| 182 |
+
0.666666666667 0.000000000000 0.333333333333 4.62962963e-03
|
| 183 |
+
0.666666666667 0.000000000000 0.500000000000 4.62962963e-03
|
| 184 |
+
0.666666666667 0.000000000000 0.666666666667 4.62962963e-03
|
| 185 |
+
0.666666666667 0.000000000000 0.833333333333 4.62962963e-03
|
| 186 |
+
0.666666666667 0.166666666667 0.000000000000 4.62962963e-03
|
| 187 |
+
0.666666666667 0.166666666667 0.166666666667 4.62962963e-03
|
| 188 |
+
0.666666666667 0.166666666667 0.333333333333 4.62962963e-03
|
| 189 |
+
0.666666666667 0.166666666667 0.500000000000 4.62962963e-03
|
| 190 |
+
0.666666666667 0.166666666667 0.666666666667 4.62962963e-03
|
| 191 |
+
0.666666666667 0.166666666667 0.833333333333 4.62962963e-03
|
| 192 |
+
0.666666666667 0.333333333333 0.000000000000 4.62962963e-03
|
| 193 |
+
0.666666666667 0.333333333333 0.166666666667 4.62962963e-03
|
| 194 |
+
0.666666666667 0.333333333333 0.333333333333 4.62962963e-03
|
| 195 |
+
0.666666666667 0.333333333333 0.500000000000 4.62962963e-03
|
| 196 |
+
0.666666666667 0.333333333333 0.666666666667 4.62962963e-03
|
| 197 |
+
0.666666666667 0.333333333333 0.833333333333 4.62962963e-03
|
| 198 |
+
0.666666666667 0.500000000000 0.000000000000 4.62962963e-03
|
| 199 |
+
0.666666666667 0.500000000000 0.166666666667 4.62962963e-03
|
| 200 |
+
0.666666666667 0.500000000000 0.333333333333 4.62962963e-03
|
| 201 |
+
0.666666666667 0.500000000000 0.500000000000 4.62962963e-03
|
| 202 |
+
0.666666666667 0.500000000000 0.666666666667 4.62962963e-03
|
| 203 |
+
0.666666666667 0.500000000000 0.833333333333 4.62962963e-03
|
| 204 |
+
0.666666666667 0.666666666667 0.000000000000 4.62962963e-03
|
| 205 |
+
0.666666666667 0.666666666667 0.166666666667 4.62962963e-03
|
| 206 |
+
0.666666666667 0.666666666667 0.333333333333 4.62962963e-03
|
| 207 |
+
0.666666666667 0.666666666667 0.500000000000 4.62962963e-03
|
| 208 |
+
0.666666666667 0.666666666667 0.666666666667 4.62962963e-03
|
| 209 |
+
0.666666666667 0.666666666667 0.833333333333 4.62962963e-03
|
| 210 |
+
0.666666666667 0.833333333333 0.000000000000 4.62962963e-03
|
| 211 |
+
0.666666666667 0.833333333333 0.166666666667 4.62962963e-03
|
| 212 |
+
0.666666666667 0.833333333333 0.333333333333 4.62962963e-03
|
| 213 |
+
0.666666666667 0.833333333333 0.500000000000 4.62962963e-03
|
| 214 |
+
0.666666666667 0.833333333333 0.666666666667 4.62962963e-03
|
| 215 |
+
0.666666666667 0.833333333333 0.833333333333 4.62962963e-03
|
| 216 |
+
0.833333333333 0.000000000000 0.000000000000 4.62962963e-03
|
| 217 |
+
0.833333333333 0.000000000000 0.166666666667 4.62962963e-03
|
| 218 |
+
0.833333333333 0.000000000000 0.333333333333 4.62962963e-03
|
| 219 |
+
0.833333333333 0.000000000000 0.500000000000 4.62962963e-03
|
| 220 |
+
0.833333333333 0.000000000000 0.666666666667 4.62962963e-03
|
| 221 |
+
0.833333333333 0.000000000000 0.833333333333 4.62962963e-03
|
| 222 |
+
0.833333333333 0.166666666667 0.000000000000 4.62962963e-03
|
| 223 |
+
0.833333333333 0.166666666667 0.166666666667 4.62962963e-03
|
| 224 |
+
0.833333333333 0.166666666667 0.333333333333 4.62962963e-03
|
| 225 |
+
0.833333333333 0.166666666667 0.500000000000 4.62962963e-03
|
| 226 |
+
0.833333333333 0.166666666667 0.666666666667 4.62962963e-03
|
| 227 |
+
0.833333333333 0.166666666667 0.833333333333 4.62962963e-03
|
| 228 |
+
0.833333333333 0.333333333333 0.000000000000 4.62962963e-03
|
| 229 |
+
0.833333333333 0.333333333333 0.166666666667 4.62962963e-03
|
| 230 |
+
0.833333333333 0.333333333333 0.333333333333 4.62962963e-03
|
| 231 |
+
0.833333333333 0.333333333333 0.500000000000 4.62962963e-03
|
| 232 |
+
0.833333333333 0.333333333333 0.666666666667 4.62962963e-03
|
| 233 |
+
0.833333333333 0.333333333333 0.833333333333 4.62962963e-03
|
| 234 |
+
0.833333333333 0.500000000000 0.000000000000 4.62962963e-03
|
| 235 |
+
0.833333333333 0.500000000000 0.166666666667 4.62962963e-03
|
| 236 |
+
0.833333333333 0.500000000000 0.333333333333 4.62962963e-03
|
| 237 |
+
0.833333333333 0.500000000000 0.500000000000 4.62962963e-03
|
| 238 |
+
0.833333333333 0.500000000000 0.666666666667 4.62962963e-03
|
| 239 |
+
0.833333333333 0.500000000000 0.833333333333 4.62962963e-03
|
| 240 |
+
0.833333333333 0.666666666667 0.000000000000 4.62962963e-03
|
| 241 |
+
0.833333333333 0.666666666667 0.166666666667 4.62962963e-03
|
| 242 |
+
0.833333333333 0.666666666667 0.333333333333 4.62962963e-03
|
| 243 |
+
0.833333333333 0.666666666667 0.500000000000 4.62962963e-03
|
| 244 |
+
0.833333333333 0.666666666667 0.666666666667 4.62962963e-03
|
| 245 |
+
0.833333333333 0.666666666667 0.833333333333 4.62962963e-03
|
| 246 |
+
0.833333333333 0.833333333333 0.000000000000 4.62962963e-03
|
| 247 |
+
0.833333333333 0.833333333333 0.166666666667 4.62962963e-03
|
| 248 |
+
0.833333333333 0.833333333333 0.333333333333 4.62962963e-03
|
| 249 |
+
0.833333333333 0.833333333333 0.500000000000 4.62962963e-03
|
| 250 |
+
0.833333333333 0.833333333333 0.666666666667 4.62962963e-03
|
| 251 |
+
0.833333333333 0.833333333333 0.833333333333 4.62962963e-03
|
| 252 |
+
|
| 253 |
+
CELL_PARAMETERS angstrom
|
| 254 |
+
0.00000000000000 1.78350000000000 1.78350000000000
|
| 255 |
+
1.78350000000000 0.00000000000000 1.78350000000000
|
| 256 |
+
1.78350000000000 1.78350000000000 0.00000000000000
|
| 257 |
+
|
| 258 |
+
ATOMIC_POSITIONS crystal
|
| 259 |
+
C 0.0000000000 0.0000000000 -0.0002098036
|
| 260 |
+
C 0.2500000000 0.2500000000 0.2500000000
|
| 261 |
+
|
3_epc/displacements/group_6/nscf.out
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
3_epc/displacements/group_6/pw2bgw.in
ADDED
|
@@ -0,0 +1,19 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
&input_pw2bgw
|
| 2 |
+
prefix = 'scf'
|
| 3 |
+
outdir = './tmp/'
|
| 4 |
+
real_or_complex = 2
|
| 5 |
+
wfng_flag = .false.
|
| 6 |
+
wfng_file = 'WFN'
|
| 7 |
+
wfng_kgrid = .true.
|
| 8 |
+
wfng_nk1 = 6
|
| 9 |
+
wfng_nk2 = 6
|
| 10 |
+
wfng_nk3 = 6
|
| 11 |
+
wfng_dk1 = 0.0
|
| 12 |
+
wfng_dk2 = 0.0
|
| 13 |
+
wfng_dk3 = 0.0
|
| 14 |
+
rhog_flag = .false.
|
| 15 |
+
vxcg_flag = .false.
|
| 16 |
+
vscg_flag = .true.
|
| 17 |
+
vscg_file = 'VSC'
|
| 18 |
+
vkbg_flag = .false.
|
| 19 |
+
/
|
3_epc/displacements/group_6/pw2bgw.out
ADDED
|
@@ -0,0 +1,57 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
Program PW2BGW v.7.2 starts on 19Feb2026 at 20:58:53
|
| 3 |
+
|
| 4 |
+
This program is part of the open-source Quantum ESPRESSO suite
|
| 5 |
+
for quantum simulation of materials; please cite
|
| 6 |
+
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
| 7 |
+
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
| 8 |
+
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
| 9 |
+
URL http://www.quantum-espresso.org",
|
| 10 |
+
in publications or presentations arising from this work. More details at
|
| 11 |
+
http://www.quantum-espresso.org/quote
|
| 12 |
+
|
| 13 |
+
Parallel version (MPI), running on 8 processors
|
| 14 |
+
|
| 15 |
+
MPI processes distributed on 1 nodes
|
| 16 |
+
R & G space division: proc/nbgrp/npool/nimage = 8
|
| 17 |
+
1124 MiB available memory on the printing compute node when the environment starts
|
| 18 |
+
|
| 19 |
+
|
| 20 |
+
Reading xml data from directory:
|
| 21 |
+
|
| 22 |
+
./tmp/scf.save/
|
| 23 |
+
|
| 24 |
+
IMPORTANT: XC functional enforced from input :
|
| 25 |
+
Exchange-correlation= PBE
|
| 26 |
+
( 1 4 3 4 0 0 0)
|
| 27 |
+
Any further DFT definition will be discarded
|
| 28 |
+
Please, verify this is what you really want
|
| 29 |
+
|
| 30 |
+
|
| 31 |
+
Parallelization info
|
| 32 |
+
--------------------
|
| 33 |
+
sticks: dense smooth PW G-vecs: dense smooth PW
|
| 34 |
+
Min 47 47 16 613 613 129
|
| 35 |
+
Max 48 48 18 615 615 130
|
| 36 |
+
Sum 379 379 139 4909 4909 1037
|
| 37 |
+
|
| 38 |
+
Using Slab Decomposition
|
| 39 |
+
|
| 40 |
+
Reading collected, re-writing distributed wavefunctions
|
| 41 |
+
|
| 42 |
+
NLCC is present
|
| 43 |
+
|
| 44 |
+
call write_vscg
|
| 45 |
+
done write_vscg
|
| 46 |
+
|
| 47 |
+
|
| 48 |
+
write_vscg : 0.00s CPU 0.00s WALL ( 1 calls)
|
| 49 |
+
|
| 50 |
+
PW2BGW : 0.09s CPU 0.11s WALL
|
| 51 |
+
|
| 52 |
+
|
| 53 |
+
This run was terminated on: 20:58:53 19Feb2026
|
| 54 |
+
|
| 55 |
+
=------------------------------------------------------------------------------=
|
| 56 |
+
JOB DONE.
|
| 57 |
+
=------------------------------------------------------------------------------=
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/element.dat
ADDED
|
@@ -0,0 +1,2 @@
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6
|
| 2 |
+
6
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/graph.pkl
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:eb9788e52e0cb2f5ec9debe242dcfdbb58df755459b558d302a48792f314b890
|
| 3 |
+
size 8317809
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians.h5
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:46a9b627868999e36a5945d7adbfb22dab084eb76851b3a3253f6693fcf080ee
|
| 3 |
+
size 558800
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians_pred.h5
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:d7a24406505a26ce651241072e65c335e7fdfa869c96c083c5afa3b7e0150ca0
|
| 3 |
+
size 519600
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/info.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"isspinful": false}
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/lat.dat
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
0.000000000000000000e+00 1.783499998856923785e+00 1.783499998856923785e+00
|
| 2 |
+
1.783499998856923785e+00 0.000000000000000000e+00 1.783499998856923785e+00
|
| 3 |
+
1.783499998856923785e+00 1.783499998856923785e+00 0.000000000000000000e+00
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/orbital_types.dat
ADDED
|
@@ -0,0 +1,2 @@
|
|
|
|
|
|
|
|
|
|
| 1 |
+
0 0 1 1 2
|
| 2 |
+
0 0 1 1 2
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/rc.h5
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:ed7e4092b4fd5282604e306a4296966b6f2b5670c2a19c3be6805b82e84e2740
|
| 3 |
+
size 134200
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/rh.h5
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:d6f110bba9d45b71016e23c14cf3d052df7392ec99919d058b2e5e16a43defa1
|
| 3 |
+
size 519600
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/rh_pred.h5
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f5fe2960d492969ab1abefd34c75c80b437562133be014a0a5141ce67d82bee3
|
| 3 |
+
size 511408
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/rlat.dat
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
-1.761476117523574025e+00 1.761476117523574025e+00 1.761476117523574025e+00
|
| 2 |
+
1.761476117523574025e+00 -1.761476117523574025e+00 1.761476117523574025e+00
|
| 3 |
+
1.761476117523574025e+00 1.761476117523574025e+00 -1.761476117523574025e+00
|
3_epc/displacements/group_6/reconstruction/aohamiltonian/site_positions.dat
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
-3.741847203601785248e-04 8.917499994284623366e-01
|
| 2 |
+
-3.741847203601785248e-04 8.917499994284623366e-01
|
| 3 |
+
0.000000000000000000e+00 8.917499994284623366e-01
|
3_epc/displacements/group_6/reconstruction/calc.py
ADDED
|
@@ -0,0 +1,10 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
from HPRO import PW2AOkernel
|
| 2 |
+
kernel = PW2AOkernel(
|
| 3 |
+
lcao_interface='siesta',
|
| 4 |
+
lcaodata_root='/home/apolyukhin/scripts/ml/diamond-qe/aobasis',
|
| 5 |
+
hrdata_interface='qe-bgw',
|
| 6 |
+
vscdir='/home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/group_6/tmp/VSC',
|
| 7 |
+
upfdir='/home/apolyukhin/scripts/ml/diamond-qe/pseudos',
|
| 8 |
+
ecutwfn=30
|
| 9 |
+
)
|
| 10 |
+
kernel.run_pw2ao_rs('./aohamiltonian')
|
3_epc/displacements/group_6/reconstruction/hpro.log
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
==============================================================================
|
| 3 |
+
Program HPRO
|
| 4 |
+
Author: Xiaoxun Gong (xiaoxun.gong@gmail.com)
|
| 5 |
+
==============================================================================
|
| 6 |
+
|
| 7 |
+
Structure information:
|
| 8 |
+
Primitive lattice vectors (angstrom):
|
| 9 |
+
a = ( 0.0000000 1.7835000 1.7835000)
|
| 10 |
+
b = ( 1.7835000 0.0000000 1.7835000)
|
| 11 |
+
c = ( 1.7835000 1.7835000 0.0000000)
|
| 12 |
+
Atomic species and numbers in unit cell: C: 2.
|
| 13 |
+
|
| 14 |
+
Atomic orbital basis:
|
| 15 |
+
Format: siesta
|
| 16 |
+
Element C:
|
| 17 |
+
Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000
|
| 18 |
+
Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000
|
| 19 |
+
Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000
|
| 20 |
+
Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000
|
| 21 |
+
Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000
|
| 22 |
+
|
| 23 |
+
Real space grid dimensions: ( 24 24 24)
|
| 24 |
+
|
| 25 |
+
Pseudopotential projectors:
|
| 26 |
+
Format: qe
|
| 27 |
+
Element C:
|
| 28 |
+
Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000
|
| 29 |
+
Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000
|
| 30 |
+
Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000
|
| 31 |
+
Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000
|
| 32 |
+
|
| 33 |
+
IO done, total wall time = 0:00:00
|
| 34 |
+
|
| 35 |
+
===============================================
|
| 36 |
+
Reconstructing PW Hamiltonian to AOs in real space
|
| 37 |
+
===============================================
|
| 38 |
+
|
| 39 |
+
Calculating overlap
|
| 40 |
+
|
| 41 |
+
Writing overlap matrices to disk
|
| 42 |
+
|
| 43 |
+
Constructing Hamiltonian operator with 148 blocks
|
| 44 |
+
10%|████ | 15/148 [00:01<00:09, 13.36it/s]
|
| 45 |
+
20%|████████ | 30/148 [00:02<00:09, 12.78it/s]
|
| 46 |
+
30%|████████████▏ | 45/148 [00:03<00:08, 12.72it/s]
|
| 47 |
+
41%|████████████████▏ | 60/148 [00:05<00:08, 10.86it/s]
|
| 48 |
+
51%|████████████████████▎ | 75/148 [00:06<00:06, 11.93it/s]
|
| 49 |
+
61%|████████████████████████▎ | 90/148 [00:07<00:05, 11.35it/s]
|
| 50 |
+
71%|████████████████████████████▍ | 105/148 [00:09<00:03, 11.15it/s]
|
| 51 |
+
81%|████████████████████████████████▍ | 120/148 [00:10<00:02, 11.27it/s]
|
| 52 |
+
91%|████████████████████████████████████▍ | 135/148 [00:12<00:01, 9.54it/s]
|
| 53 |
+
100%|████████████████████████████████████████| 148/148 [00:13<00:00, 10.95it/s]
|
| 54 |
+
Done, elapsed time: 13.5s.
|
| 55 |
+
|
| 56 |
+
Writing Hamiltonian matrices to disk
|
| 57 |
+
|
| 58 |
+
Job done, total wall time = 0:00:15
|
| 59 |
+
|
3_epc/displacements/group_6/scf.in
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
&CONTROL
|
| 2 |
+
calculation = 'scf'
|
| 3 |
+
verbosity = 'high'
|
| 4 |
+
tstress = .false.
|
| 5 |
+
tprnfor = .true.
|
| 6 |
+
outdir = './tmp/'
|
| 7 |
+
prefix = 'scf'
|
| 8 |
+
pseudo_dir = '/home/apolyukhin/scripts/ml/diamond-qe/pseudos/'
|
| 9 |
+
/
|
| 10 |
+
&SYSTEM
|
| 11 |
+
ibrav = 0
|
| 12 |
+
ecutwfc = 60
|
| 13 |
+
nosym = .true.
|
| 14 |
+
noinv = .true.
|
| 15 |
+
ntyp = 1
|
| 16 |
+
nat = 2
|
| 17 |
+
/
|
| 18 |
+
&ELECTRONS
|
| 19 |
+
electron_maxstep = 1000
|
| 20 |
+
conv_thr = 1e-13
|
| 21 |
+
mixing_mode = 'plain'
|
| 22 |
+
mixing_beta = 0.7
|
| 23 |
+
diagonalization = 'david'
|
| 24 |
+
/
|
| 25 |
+
&IONS
|
| 26 |
+
/
|
| 27 |
+
&CELL
|
| 28 |
+
/
|
| 29 |
+
|
| 30 |
+
ATOMIC_SPECIES
|
| 31 |
+
C 12.011 C.upf
|
| 32 |
+
|
| 33 |
+
K_POINTS automatic
|
| 34 |
+
6 6 6 0 0 0
|
| 35 |
+
|
| 36 |
+
CELL_PARAMETERS angstrom
|
| 37 |
+
0.00000000000000 1.78350000000000 1.78350000000000
|
| 38 |
+
1.78350000000000 0.00000000000000 1.78350000000000
|
| 39 |
+
1.78350000000000 1.78350000000000 0.00000000000000
|
| 40 |
+
|
| 41 |
+
ATOMIC_POSITIONS crystal
|
| 42 |
+
C 0.0000000000 0.0000000000 -0.0002098036
|
| 43 |
+
C 0.2500000000 0.2500000000 0.2500000000
|
| 44 |
+
|
3_epc/displacements/group_6/scf.out
ADDED
|
@@ -0,0 +1,2372 @@
|
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|
| 1 |
+
|
| 2 |
+
Program PWSCF v.7.2 starts on 19Feb2026 at 20:38:49
|
| 3 |
+
|
| 4 |
+
This program is part of the open-source Quantum ESPRESSO suite
|
| 5 |
+
for quantum simulation of materials; please cite
|
| 6 |
+
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
| 7 |
+
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
| 8 |
+
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
| 9 |
+
URL http://www.quantum-espresso.org",
|
| 10 |
+
in publications or presentations arising from this work. More details at
|
| 11 |
+
http://www.quantum-espresso.org/quote
|
| 12 |
+
|
| 13 |
+
Parallel version (MPI), running on 8 processors
|
| 14 |
+
|
| 15 |
+
MPI processes distributed on 1 nodes
|
| 16 |
+
810 MiB available memory on the printing compute node when the environment starts
|
| 17 |
+
|
| 18 |
+
Reading input from scf.in
|
| 19 |
+
Warning: card &CELL ignored
|
| 20 |
+
Warning: card / ignored
|
| 21 |
+
|
| 22 |
+
Current dimensions of program PWSCF are:
|
| 23 |
+
Max number of different atomic species (ntypx) = 10
|
| 24 |
+
Max number of k-points (npk) = 40000
|
| 25 |
+
Max angular momentum in pseudopotentials (lmaxx) = 4
|
| 26 |
+
|
| 27 |
+
R & G space division: proc/nbgrp/npool/nimage = 8
|
| 28 |
+
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
| 29 |
+
a serial algorithm will be used
|
| 30 |
+
|
| 31 |
+
|
| 32 |
+
Parallelization info
|
| 33 |
+
--------------------
|
| 34 |
+
sticks: dense smooth PW G-vecs: dense smooth PW
|
| 35 |
+
Min 47 47 15 613 613 117
|
| 36 |
+
Max 48 48 16 615 615 121
|
| 37 |
+
Sum 379 379 121 4909 4909 941
|
| 38 |
+
|
| 39 |
+
Using Slab Decomposition
|
| 40 |
+
|
| 41 |
+
|
| 42 |
+
|
| 43 |
+
bravais-lattice index = 0
|
| 44 |
+
lattice parameter (alat) = 4.7664 a.u.
|
| 45 |
+
unit-cell volume = 76.5678 (a.u.)^3
|
| 46 |
+
number of atoms/cell = 2
|
| 47 |
+
number of atomic types = 1
|
| 48 |
+
number of electrons = 8.00
|
| 49 |
+
number of Kohn-Sham states= 4
|
| 50 |
+
kinetic-energy cutoff = 60.0000 Ry
|
| 51 |
+
charge density cutoff = 240.0000 Ry
|
| 52 |
+
scf convergence threshold = 1.0E-13
|
| 53 |
+
mixing beta = 0.7000
|
| 54 |
+
number of iterations used = 8 plain mixing
|
| 55 |
+
Exchange-correlation= PBE
|
| 56 |
+
( 1 4 3 4 0 0 0)
|
| 57 |
+
|
| 58 |
+
celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000
|
| 59 |
+
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
| 60 |
+
|
| 61 |
+
crystal axes: (cart. coord. in units of alat)
|
| 62 |
+
a(1) = ( 0.000000 0.707107 0.707107 )
|
| 63 |
+
a(2) = ( 0.707107 0.000000 0.707107 )
|
| 64 |
+
a(3) = ( 0.707107 0.707107 0.000000 )
|
| 65 |
+
|
| 66 |
+
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
| 67 |
+
b(1) = ( -0.707107 0.707107 0.707107 )
|
| 68 |
+
b(2) = ( 0.707107 -0.707107 0.707107 )
|
| 69 |
+
b(3) = ( 0.707107 0.707107 -0.707107 )
|
| 70 |
+
|
| 71 |
+
|
| 72 |
+
PseudoPot. # 1 for C read from file:
|
| 73 |
+
/home/apolyukhin/scripts/ml/diamond-qe/pseudos/C.upf
|
| 74 |
+
MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686
|
| 75 |
+
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
| 76 |
+
Generated using ONCVPSP code by D. R. Hamann
|
| 77 |
+
Using radial grid of 1248 points, 4 beta functions with:
|
| 78 |
+
l(1) = 0
|
| 79 |
+
l(2) = 0
|
| 80 |
+
l(3) = 1
|
| 81 |
+
l(4) = 1
|
| 82 |
+
|
| 83 |
+
atomic species valence mass pseudopotential
|
| 84 |
+
C 4.00 12.01100 C ( 1.00)
|
| 85 |
+
|
| 86 |
+
No symmetry found
|
| 87 |
+
|
| 88 |
+
|
| 89 |
+
s frac. trans.
|
| 90 |
+
|
| 91 |
+
isym = 1 identity
|
| 92 |
+
|
| 93 |
+
cryst. s( 1) = ( 1 0 0 )
|
| 94 |
+
( 0 1 0 )
|
| 95 |
+
( 0 0 1 )
|
| 96 |
+
|
| 97 |
+
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
| 98 |
+
( 0.0000000 1.0000000 0.0000000 )
|
| 99 |
+
( 0.0000000 0.0000000 1.0000000 )
|
| 100 |
+
|
| 101 |
+
|
| 102 |
+
Cartesian axes
|
| 103 |
+
|
| 104 |
+
site n. atom positions (alat units)
|
| 105 |
+
1 C tau( 1) = ( -0.0001484 -0.0001484 0.0000000 )
|
| 106 |
+
2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 )
|
| 107 |
+
|
| 108 |
+
Crystallographic axes
|
| 109 |
+
|
| 110 |
+
site n. atom positions (cryst. coord.)
|
| 111 |
+
1 C tau( 1) = ( 0.0000000 0.0000000 -0.0002098 )
|
| 112 |
+
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
| 113 |
+
|
| 114 |
+
number of k points= 216
|
| 115 |
+
cart. coord. in units 2pi/alat
|
| 116 |
+
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
| 117 |
+
k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593
|
| 118 |
+
k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593
|
| 119 |
+
k( 4) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.0092593
|
| 120 |
+
k( 5) = ( -0.2357023 -0.2357023 0.2357023), wk = 0.0092593
|
| 121 |
+
k( 6) = ( -0.1178511 -0.1178511 0.1178511), wk = 0.0092593
|
| 122 |
+
k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593
|
| 123 |
+
k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593
|
| 124 |
+
k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593
|
| 125 |
+
k( 10) = ( -0.2357023 -0.4714045 0.4714045), wk = 0.0092593
|
| 126 |
+
k( 11) = ( -0.1178511 -0.3535534 0.3535534), wk = 0.0092593
|
| 127 |
+
k( 12) = ( 0.0000000 -0.2357023 0.2357023), wk = 0.0092593
|
| 128 |
+
k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593
|
| 129 |
+
k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593
|
| 130 |
+
k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593
|
| 131 |
+
k( 16) = ( -0.1178511 -0.5892557 0.5892557), wk = 0.0092593
|
| 132 |
+
k( 17) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.0092593
|
| 133 |
+
k( 18) = ( 0.1178511 -0.3535534 0.3535534), wk = 0.0092593
|
| 134 |
+
k( 19) = ( -0.3535534 0.3535534 -0.3535534), wk = 0.0092593
|
| 135 |
+
k( 20) = ( -0.2357023 0.4714045 -0.4714045), wk = 0.0092593
|
| 136 |
+
k( 21) = ( -0.1178511 0.5892557 -0.5892557), wk = 0.0092593
|
| 137 |
+
k( 22) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0092593
|
| 138 |
+
k( 23) = ( -0.5892557 0.1178511 -0.1178511), wk = 0.0092593
|
| 139 |
+
k( 24) = ( -0.4714045 0.2357023 -0.2357023), wk = 0.0092593
|
| 140 |
+
k( 25) = ( -0.2357023 0.2357023 -0.2357023), wk = 0.0092593
|
| 141 |
+
k( 26) = ( -0.1178511 0.3535534 -0.3535534), wk = 0.0092593
|
| 142 |
+
k( 27) = ( -0.0000000 0.4714045 -0.4714045), wk = 0.0092593
|
| 143 |
+
k( 28) = ( -0.5892557 -0.1178511 0.1178511), wk = 0.0092593
|
| 144 |
+
k( 29) = ( -0.4714045 0.0000000 0.0000000), wk = 0.0092593
|
| 145 |
+
k( 30) = ( -0.3535534 0.1178511 -0.1178511), wk = 0.0092593
|
| 146 |
+
k( 31) = ( -0.1178511 0.1178511 -0.1178511), wk = 0.0092593
|
| 147 |
+
k( 32) = ( 0.0000000 0.2357023 -0.2357023), wk = 0.0092593
|
| 148 |
+
k( 33) = ( 0.1178511 0.3535534 -0.3535534), wk = 0.0092593
|
| 149 |
+
k( 34) = ( -0.4714045 -0.2357023 0.2357023), wk = 0.0092593
|
| 150 |
+
k( 35) = ( -0.3535534 -0.1178511 0.1178511), wk = 0.0092593
|
| 151 |
+
k( 36) = ( -0.2357023 0.0000000 0.0000000), wk = 0.0092593
|
| 152 |
+
k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593
|
| 153 |
+
k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593
|
| 154 |
+
k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593
|
| 155 |
+
k( 40) = ( -0.4714045 -0.2357023 0.4714045), wk = 0.0092593
|
| 156 |
+
k( 41) = ( -0.3535534 -0.1178511 0.3535534), wk = 0.0092593
|
| 157 |
+
k( 42) = ( -0.2357023 0.0000000 0.2357023), wk = 0.0092593
|
| 158 |
+
k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593
|
| 159 |
+
k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593
|
| 160 |
+
k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593
|
| 161 |
+
k( 46) = ( -0.3535534 -0.3535534 0.5892557), wk = 0.0092593
|
| 162 |
+
k( 47) = ( -0.2357023 -0.2357023 0.4714045), wk = 0.0092593
|
| 163 |
+
k( 48) = ( -0.1178511 -0.1178511 0.3535534), wk = 0.0092593
|
| 164 |
+
k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593
|
| 165 |
+
k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593
|
| 166 |
+
k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593
|
| 167 |
+
k( 52) = ( -0.2357023 -0.4714045 0.7071068), wk = 0.0092593
|
| 168 |
+
k( 53) = ( -0.1178511 -0.3535534 0.5892557), wk = 0.0092593
|
| 169 |
+
k( 54) = ( 0.0000000 -0.2357023 0.4714045), wk = 0.0092593
|
| 170 |
+
k( 55) = ( -0.4714045 0.4714045 -0.2357023), wk = 0.0092593
|
| 171 |
+
k( 56) = ( -0.3535534 0.5892557 -0.3535534), wk = 0.0092593
|
| 172 |
+
k( 57) = ( -0.2357023 0.7071068 -0.4714045), wk = 0.0092593
|
| 173 |
+
k( 58) = ( -0.8249579 0.1178511 0.1178511), wk = 0.0092593
|
| 174 |
+
k( 59) = ( -0.7071068 0.2357023 0.0000000), wk = 0.0092593
|
| 175 |
+
k( 60) = ( -0.5892557 0.3535534 -0.1178511), wk = 0.0092593
|
| 176 |
+
k( 61) = ( -0.3535534 0.3535534 -0.1178511), wk = 0.0092593
|
| 177 |
+
k( 62) = ( -0.2357023 0.4714045 -0.2357023), wk = 0.0092593
|
| 178 |
+
k( 63) = ( -0.1178511 0.5892557 -0.3535534), wk = 0.0092593
|
| 179 |
+
k( 64) = ( -0.7071068 0.0000000 0.2357023), wk = 0.0092593
|
| 180 |
+
k( 65) = ( -0.5892557 0.1178511 0.1178511), wk = 0.0092593
|
| 181 |
+
k( 66) = ( -0.4714045 0.2357023 -0.0000000), wk = 0.0092593
|
| 182 |
+
k( 67) = ( -0.2357023 0.2357023 0.0000000), wk = 0.0092593
|
| 183 |
+
k( 68) = ( -0.1178511 0.3535534 -0.1178511), wk = 0.0092593
|
| 184 |
+
k( 69) = ( 0.0000000 0.4714045 -0.2357023), wk = 0.0092593
|
| 185 |
+
k( 70) = ( -0.5892557 -0.1178511 0.3535534), wk = 0.0092593
|
| 186 |
+
k( 71) = ( -0.4714045 -0.0000000 0.2357023), wk = 0.0092593
|
| 187 |
+
k( 72) = ( -0.3535534 0.1178511 0.1178511), wk = 0.0092593
|
| 188 |
+
k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593
|
| 189 |
+
k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593
|
| 190 |
+
k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593
|
| 191 |
+
k( 76) = ( -0.5892557 -0.1178511 0.5892557), wk = 0.0092593
|
| 192 |
+
k( 77) = ( -0.4714045 -0.0000000 0.4714045), wk = 0.0092593
|
| 193 |
+
k( 78) = ( -0.3535534 0.1178511 0.3535534), wk = 0.0092593
|
| 194 |
+
k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593
|
| 195 |
+
k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593
|
| 196 |
+
k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593
|
| 197 |
+
k( 82) = ( -0.4714045 -0.2357023 0.7071068), wk = 0.0092593
|
| 198 |
+
k( 83) = ( -0.3535534 -0.1178511 0.5892557), wk = 0.0092593
|
| 199 |
+
k( 84) = ( -0.2357023 0.0000000 0.4714045), wk = 0.0092593
|
| 200 |
+
k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593
|
| 201 |
+
k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593
|
| 202 |
+
k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593
|
| 203 |
+
k( 88) = ( -0.3535534 -0.3535534 0.8249579), wk = 0.0092593
|
| 204 |
+
k( 89) = ( -0.2357023 -0.2357023 0.7071068), wk = 0.0092593
|
| 205 |
+
k( 90) = ( -0.1178511 -0.1178511 0.5892557), wk = 0.0092593
|
| 206 |
+
k( 91) = ( -0.5892557 0.5892557 -0.1178511), wk = 0.0092593
|
| 207 |
+
k( 92) = ( -0.4714045 0.7071068 -0.2357023), wk = 0.0092593
|
| 208 |
+
k( 93) = ( -0.3535534 0.8249579 -0.3535534), wk = 0.0092593
|
| 209 |
+
k( 94) = ( -0.9428090 0.2357023 0.2357023), wk = 0.0092593
|
| 210 |
+
k( 95) = ( -0.8249579 0.3535534 0.1178511), wk = 0.0092593
|
| 211 |
+
k( 96) = ( -0.7071068 0.4714045 -0.0000000), wk = 0.0092593
|
| 212 |
+
k( 97) = ( -0.4714045 0.4714045 -0.0000000), wk = 0.0092593
|
| 213 |
+
k( 98) = ( -0.3535534 0.5892557 -0.1178511), wk = 0.0092593
|
| 214 |
+
k( 99) = ( -0.2357023 0.7071068 -0.2357023), wk = 0.0092593
|
| 215 |
+
k( 100) = ( -0.8249579 0.1178511 0.3535534), wk = 0.0092593
|
| 216 |
+
k( 101) = ( -0.7071068 0.2357023 0.2357023), wk = 0.0092593
|
| 217 |
+
k( 102) = ( -0.5892557 0.3535534 0.1178511), wk = 0.0092593
|
| 218 |
+
k( 103) = ( -0.3535534 0.3535534 0.1178511), wk = 0.0092593
|
| 219 |
+
k( 104) = ( -0.2357023 0.4714045 0.0000000), wk = 0.0092593
|
| 220 |
+
k( 105) = ( -0.1178511 0.5892557 -0.1178511), wk = 0.0092593
|
| 221 |
+
k( 106) = ( -0.7071068 -0.0000000 0.4714045), wk = 0.0092593
|
| 222 |
+
k( 107) = ( -0.5892557 0.1178511 0.3535534), wk = 0.0092593
|
| 223 |
+
k( 108) = ( -0.4714045 0.2357023 0.2357023), wk = 0.0092593
|
| 224 |
+
k( 109) = ( 0.3535534 -0.3535534 -0.3535534), wk = 0.0092593
|
| 225 |
+
k( 110) = ( 0.4714045 -0.2357023 -0.4714045), wk = 0.0092593
|
| 226 |
+
k( 111) = ( 0.5892557 -0.1178511 -0.5892557), wk = 0.0092593
|
| 227 |
+
k( 112) = ( 0.0000000 -0.7071068 0.0000000), wk = 0.0092593
|
| 228 |
+
k( 113) = ( 0.1178511 -0.5892557 -0.1178511), wk = 0.0092593
|
| 229 |
+
k( 114) = ( 0.2357023 -0.4714045 -0.2357023), wk = 0.0092593
|
| 230 |
+
k( 115) = ( 0.4714045 -0.4714045 -0.2357023), wk = 0.0092593
|
| 231 |
+
k( 116) = ( 0.5892557 -0.3535534 -0.3535534), wk = 0.0092593
|
| 232 |
+
k( 117) = ( 0.7071068 -0.2357023 -0.4714045), wk = 0.0092593
|
| 233 |
+
k( 118) = ( 0.1178511 -0.8249579 0.1178511), wk = 0.0092593
|
| 234 |
+
k( 119) = ( 0.2357023 -0.7071068 0.0000000), wk = 0.0092593
|
| 235 |
+
k( 120) = ( 0.3535534 -0.5892557 -0.1178511), wk = 0.0092593
|
| 236 |
+
k( 121) = ( 0.5892557 -0.5892557 -0.1178511), wk = 0.0092593
|
| 237 |
+
k( 122) = ( 0.7071068 -0.4714045 -0.2357023), wk = 0.0092593
|
| 238 |
+
k( 123) = ( 0.8249579 -0.3535534 -0.3535534), wk = 0.0092593
|
| 239 |
+
k( 124) = ( 0.2357023 -0.9428090 0.2357023), wk = 0.0092593
|
| 240 |
+
k( 125) = ( 0.3535534 -0.8249579 0.1178511), wk = 0.0092593
|
| 241 |
+
k( 126) = ( 0.4714045 -0.7071068 -0.0000000), wk = 0.0092593
|
| 242 |
+
k( 127) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0092593
|
| 243 |
+
k( 128) = ( 0.1178511 0.1178511 -0.8249579), wk = 0.0092593
|
| 244 |
+
k( 129) = ( 0.2357023 0.2357023 -0.9428090), wk = 0.0092593
|
| 245 |
+
k( 130) = ( -0.3535534 -0.3535534 -0.3535534), wk = 0.0092593
|
| 246 |
+
k( 131) = ( -0.2357023 -0.2357023 -0.4714045), wk = 0.0092593
|
| 247 |
+
k( 132) = ( -0.1178511 -0.1178511 -0.5892557), wk = 0.0092593
|
| 248 |
+
k( 133) = ( 0.1178511 -0.1178511 -0.5892557), wk = 0.0092593
|
| 249 |
+
k( 134) = ( 0.2357023 0.0000000 -0.7071068), wk = 0.0092593
|
| 250 |
+
k( 135) = ( 0.3535534 0.1178511 -0.8249579), wk = 0.0092593
|
| 251 |
+
k( 136) = ( -0.2357023 -0.4714045 -0.2357023), wk = 0.0092593
|
| 252 |
+
k( 137) = ( -0.1178511 -0.3535534 -0.3535534), wk = 0.0092593
|
| 253 |
+
k( 138) = ( -0.0000000 -0.2357023 -0.4714045), wk = 0.0092593
|
| 254 |
+
k( 139) = ( 0.2357023 -0.2357023 -0.4714045), wk = 0.0092593
|
| 255 |
+
k( 140) = ( 0.3535534 -0.1178511 -0.5892557), wk = 0.0092593
|
| 256 |
+
k( 141) = ( 0.4714045 -0.0000000 -0.7071068), wk = 0.0092593
|
| 257 |
+
k( 142) = ( -0.1178511 -0.5892557 -0.1178511), wk = 0.0092593
|
| 258 |
+
k( 143) = ( 0.0000000 -0.4714045 -0.2357023), wk = 0.0092593
|
| 259 |
+
k( 144) = ( 0.1178511 -0.3535534 -0.3535534), wk = 0.0092593
|
| 260 |
+
k( 145) = ( 0.2357023 -0.2357023 -0.2357023), wk = 0.0092593
|
| 261 |
+
k( 146) = ( 0.3535534 -0.1178511 -0.3535534), wk = 0.0092593
|
| 262 |
+
k( 147) = ( 0.4714045 -0.0000000 -0.4714045), wk = 0.0092593
|
| 263 |
+
k( 148) = ( -0.1178511 -0.5892557 0.1178511), wk = 0.0092593
|
| 264 |
+
k( 149) = ( 0.0000000 -0.4714045 0.0000000), wk = 0.0092593
|
| 265 |
+
k( 150) = ( 0.1178511 -0.3535534 -0.1178511), wk = 0.0092593
|
| 266 |
+
k( 151) = ( 0.3535534 -0.3535534 -0.1178511), wk = 0.0092593
|
| 267 |
+
k( 152) = ( 0.4714045 -0.2357023 -0.2357023), wk = 0.0092593
|
| 268 |
+
k( 153) = ( 0.5892557 -0.1178511 -0.3535534), wk = 0.0092593
|
| 269 |
+
k( 154) = ( 0.0000000 -0.7071068 0.2357023), wk = 0.0092593
|
| 270 |
+
k( 155) = ( 0.1178511 -0.5892557 0.1178511), wk = 0.0092593
|
| 271 |
+
k( 156) = ( 0.2357023 -0.4714045 -0.0000000), wk = 0.0092593
|
| 272 |
+
k( 157) = ( 0.4714045 -0.4714045 -0.0000000), wk = 0.0092593
|
| 273 |
+
k( 158) = ( 0.5892557 -0.3535534 -0.1178511), wk = 0.0092593
|
| 274 |
+
k( 159) = ( 0.7071068 -0.2357023 -0.2357023), wk = 0.0092593
|
| 275 |
+
k( 160) = ( 0.1178511 -0.8249579 0.3535534), wk = 0.0092593
|
| 276 |
+
k( 161) = ( 0.2357023 -0.7071068 0.2357023), wk = 0.0092593
|
| 277 |
+
k( 162) = ( 0.3535534 -0.5892557 0.1178511), wk = 0.0092593
|
| 278 |
+
k( 163) = ( -0.1178511 0.1178511 -0.5892557), wk = 0.0092593
|
| 279 |
+
k( 164) = ( 0.0000000 0.2357023 -0.7071068), wk = 0.0092593
|
| 280 |
+
k( 165) = ( 0.1178511 0.3535534 -0.8249579), wk = 0.0092593
|
| 281 |
+
k( 166) = ( -0.4714045 -0.2357023 -0.2357023), wk = 0.0092593
|
| 282 |
+
k( 167) = ( -0.3535534 -0.1178511 -0.3535534), wk = 0.0092593
|
| 283 |
+
k( 168) = ( -0.2357023 -0.0000000 -0.4714045), wk = 0.0092593
|
| 284 |
+
k( 169) = ( 0.0000000 0.0000000 -0.4714045), wk = 0.0092593
|
| 285 |
+
k( 170) = ( 0.1178511 0.1178511 -0.5892557), wk = 0.0092593
|
| 286 |
+
k( 171) = ( 0.2357023 0.2357023 -0.7071068), wk = 0.0092593
|
| 287 |
+
k( 172) = ( -0.3535534 -0.3535534 -0.1178511), wk = 0.0092593
|
| 288 |
+
k( 173) = ( -0.2357023 -0.2357023 -0.2357023), wk = 0.0092593
|
| 289 |
+
k( 174) = ( -0.1178511 -0.1178511 -0.3535534), wk = 0.0092593
|
| 290 |
+
k( 175) = ( 0.1178511 -0.1178511 -0.3535534), wk = 0.0092593
|
| 291 |
+
k( 176) = ( 0.2357023 -0.0000000 -0.4714045), wk = 0.0092593
|
| 292 |
+
k( 177) = ( 0.3535534 0.1178511 -0.5892557), wk = 0.0092593
|
| 293 |
+
k( 178) = ( -0.2357023 -0.4714045 0.0000000), wk = 0.0092593
|
| 294 |
+
k( 179) = ( -0.1178511 -0.3535534 -0.1178511), wk = 0.0092593
|
| 295 |
+
k( 180) = ( 0.0000000 -0.2357023 -0.2357023), wk = 0.0092593
|
| 296 |
+
k( 181) = ( 0.1178511 -0.1178511 -0.1178511), wk = 0.0092593
|
| 297 |
+
k( 182) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.0092593
|
| 298 |
+
k( 183) = ( 0.3535534 0.1178511 -0.3535534), wk = 0.0092593
|
| 299 |
+
k( 184) = ( -0.2357023 -0.4714045 0.2357023), wk = 0.0092593
|
| 300 |
+
k( 185) = ( -0.1178511 -0.3535534 0.1178511), wk = 0.0092593
|
| 301 |
+
k( 186) = ( 0.0000000 -0.2357023 0.0000000), wk = 0.0092593
|
| 302 |
+
k( 187) = ( 0.2357023 -0.2357023 0.0000000), wk = 0.0092593
|
| 303 |
+
k( 188) = ( 0.3535534 -0.1178511 -0.1178511), wk = 0.0092593
|
| 304 |
+
k( 189) = ( 0.4714045 0.0000000 -0.2357023), wk = 0.0092593
|
| 305 |
+
k( 190) = ( -0.1178511 -0.5892557 0.3535534), wk = 0.0092593
|
| 306 |
+
k( 191) = ( -0.0000000 -0.4714045 0.2357023), wk = 0.0092593
|
| 307 |
+
k( 192) = ( 0.1178511 -0.3535534 0.1178511), wk = 0.0092593
|
| 308 |
+
k( 193) = ( 0.3535534 -0.3535534 0.1178511), wk = 0.0092593
|
| 309 |
+
k( 194) = ( 0.4714045 -0.2357023 0.0000000), wk = 0.0092593
|
| 310 |
+
k( 195) = ( 0.5892557 -0.1178511 -0.1178511), wk = 0.0092593
|
| 311 |
+
k( 196) = ( -0.0000000 -0.7071068 0.4714045), wk = 0.0092593
|
| 312 |
+
k( 197) = ( 0.1178511 -0.5892557 0.3535534), wk = 0.0092593
|
| 313 |
+
k( 198) = ( 0.2357023 -0.4714045 0.2357023), wk = 0.0092593
|
| 314 |
+
k( 199) = ( -0.2357023 0.2357023 -0.4714045), wk = 0.0092593
|
| 315 |
+
k( 200) = ( -0.1178511 0.3535534 -0.5892557), wk = 0.0092593
|
| 316 |
+
k( 201) = ( -0.0000000 0.4714045 -0.7071068), wk = 0.0092593
|
| 317 |
+
k( 202) = ( -0.5892557 -0.1178511 -0.1178511), wk = 0.0092593
|
| 318 |
+
k( 203) = ( -0.4714045 0.0000000 -0.2357023), wk = 0.0092593
|
| 319 |
+
k( 204) = ( -0.3535534 0.1178511 -0.3535534), wk = 0.0092593
|
| 320 |
+
k( 205) = ( -0.1178511 0.1178511 -0.3535534), wk = 0.0092593
|
| 321 |
+
k( 206) = ( -0.0000000 0.2357023 -0.4714045), wk = 0.0092593
|
| 322 |
+
k( 207) = ( 0.1178511 0.3535534 -0.5892557), wk = 0.0092593
|
| 323 |
+
k( 208) = ( -0.4714045 -0.2357023 0.0000000), wk = 0.0092593
|
| 324 |
+
k( 209) = ( -0.3535534 -0.1178511 -0.1178511), wk = 0.0092593
|
| 325 |
+
k( 210) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.0092593
|
| 326 |
+
k( 211) = ( 0.0000000 0.0000000 -0.2357023), wk = 0.0092593
|
| 327 |
+
k( 212) = ( 0.1178511 0.1178511 -0.3535534), wk = 0.0092593
|
| 328 |
+
k( 213) = ( 0.2357023 0.2357023 -0.4714045), wk = 0.0092593
|
| 329 |
+
k( 214) = ( -0.3535534 -0.3535534 0.1178511), wk = 0.0092593
|
| 330 |
+
k( 215) = ( -0.2357023 -0.2357023 0.0000000), wk = 0.0092593
|
| 331 |
+
k( 216) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.0092593
|
| 332 |
+
|
| 333 |
+
cryst. coord.
|
| 334 |
+
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
| 335 |
+
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593
|
| 336 |
+
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593
|
| 337 |
+
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593
|
| 338 |
+
k( 5) = ( 0.0000000 0.0000000 -0.3333333), wk = 0.0092593
|
| 339 |
+
k( 6) = ( 0.0000000 0.0000000 -0.1666667), wk = 0.0092593
|
| 340 |
+
k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593
|
| 341 |
+
k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593
|
| 342 |
+
k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593
|
| 343 |
+
k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593
|
| 344 |
+
k( 11) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593
|
| 345 |
+
k( 12) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593
|
| 346 |
+
k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
|
| 347 |
+
k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593
|
| 348 |
+
k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593
|
| 349 |
+
k( 16) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593
|
| 350 |
+
k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593
|
| 351 |
+
k( 18) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593
|
| 352 |
+
k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593
|
| 353 |
+
k( 20) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593
|
| 354 |
+
k( 21) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593
|
| 355 |
+
k( 22) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593
|
| 356 |
+
k( 23) = ( 0.0000000 -0.5000000 -0.3333333), wk = 0.0092593
|
| 357 |
+
k( 24) = ( 0.0000000 -0.5000000 -0.1666667), wk = 0.0092593
|
| 358 |
+
k( 25) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0092593
|
| 359 |
+
k( 26) = ( 0.0000000 -0.3333333 0.1666667), wk = 0.0092593
|
| 360 |
+
k( 27) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0092593
|
| 361 |
+
k( 28) = ( 0.0000000 -0.3333333 -0.5000000), wk = 0.0092593
|
| 362 |
+
k( 29) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0092593
|
| 363 |
+
k( 30) = ( 0.0000000 -0.3333333 -0.1666667), wk = 0.0092593
|
| 364 |
+
k( 31) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0092593
|
| 365 |
+
k( 32) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0092593
|
| 366 |
+
k( 33) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0092593
|
| 367 |
+
k( 34) = ( 0.0000000 -0.1666667 -0.5000000), wk = 0.0092593
|
| 368 |
+
k( 35) = ( 0.0000000 -0.1666667 -0.3333333), wk = 0.0092593
|
| 369 |
+
k( 36) = ( 0.0000000 -0.1666667 -0.1666667), wk = 0.0092593
|
| 370 |
+
k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593
|
| 371 |
+
k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593
|
| 372 |
+
k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593
|
| 373 |
+
k( 40) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593
|
| 374 |
+
k( 41) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593
|
| 375 |
+
k( 42) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593
|
| 376 |
+
k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593
|
| 377 |
+
k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593
|
| 378 |
+
k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593
|
| 379 |
+
k( 46) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593
|
| 380 |
+
k( 47) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593
|
| 381 |
+
k( 48) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593
|
| 382 |
+
k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593
|
| 383 |
+
k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593
|
| 384 |
+
k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593
|
| 385 |
+
k( 52) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593
|
| 386 |
+
k( 53) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593
|
| 387 |
+
k( 54) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593
|
| 388 |
+
k( 55) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593
|
| 389 |
+
k( 56) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593
|
| 390 |
+
k( 57) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593
|
| 391 |
+
k( 58) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593
|
| 392 |
+
k( 59) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593
|
| 393 |
+
k( 60) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593
|
| 394 |
+
k( 61) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593
|
| 395 |
+
k( 62) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593
|
| 396 |
+
k( 63) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593
|
| 397 |
+
k( 64) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593
|
| 398 |
+
k( 65) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593
|
| 399 |
+
k( 66) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593
|
| 400 |
+
k( 67) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593
|
| 401 |
+
k( 68) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593
|
| 402 |
+
k( 69) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593
|
| 403 |
+
k( 70) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593
|
| 404 |
+
k( 71) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593
|
| 405 |
+
k( 72) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593
|
| 406 |
+
k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593
|
| 407 |
+
k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593
|
| 408 |
+
k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593
|
| 409 |
+
k( 76) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593
|
| 410 |
+
k( 77) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593
|
| 411 |
+
k( 78) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593
|
| 412 |
+
k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593
|
| 413 |
+
k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593
|
| 414 |
+
k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593
|
| 415 |
+
k( 82) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593
|
| 416 |
+
k( 83) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593
|
| 417 |
+
k( 84) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593
|
| 418 |
+
k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593
|
| 419 |
+
k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593
|
| 420 |
+
k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593
|
| 421 |
+
k( 88) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593
|
| 422 |
+
k( 89) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593
|
| 423 |
+
k( 90) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593
|
| 424 |
+
k( 91) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593
|
| 425 |
+
k( 92) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593
|
| 426 |
+
k( 93) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593
|
| 427 |
+
k( 94) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593
|
| 428 |
+
k( 95) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593
|
| 429 |
+
k( 96) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593
|
| 430 |
+
k( 97) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593
|
| 431 |
+
k( 98) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593
|
| 432 |
+
k( 99) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593
|
| 433 |
+
k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593
|
| 434 |
+
k( 101) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593
|
| 435 |
+
k( 102) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593
|
| 436 |
+
k( 103) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593
|
| 437 |
+
k( 104) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593
|
| 438 |
+
k( 105) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593
|
| 439 |
+
k( 106) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593
|
| 440 |
+
k( 107) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593
|
| 441 |
+
k( 108) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593
|
| 442 |
+
k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593
|
| 443 |
+
k( 110) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593
|
| 444 |
+
k( 111) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593
|
| 445 |
+
k( 112) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0092593
|
| 446 |
+
k( 113) = ( -0.5000000 0.0000000 -0.3333333), wk = 0.0092593
|
| 447 |
+
k( 114) = ( -0.5000000 0.0000000 -0.1666667), wk = 0.0092593
|
| 448 |
+
k( 115) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593
|
| 449 |
+
k( 116) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593
|
| 450 |
+
k( 117) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593
|
| 451 |
+
k( 118) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593
|
| 452 |
+
k( 119) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593
|
| 453 |
+
k( 120) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593
|
| 454 |
+
k( 121) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593
|
| 455 |
+
k( 122) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593
|
| 456 |
+
k( 123) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593
|
| 457 |
+
k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593
|
| 458 |
+
k( 125) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593
|
| 459 |
+
k( 126) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593
|
| 460 |
+
k( 127) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593
|
| 461 |
+
k( 128) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593
|
| 462 |
+
k( 129) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593
|
| 463 |
+
k( 130) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593
|
| 464 |
+
k( 131) = ( -0.5000000 -0.5000000 -0.3333333), wk = 0.0092593
|
| 465 |
+
k( 132) = ( -0.5000000 -0.5000000 -0.1666667), wk = 0.0092593
|
| 466 |
+
k( 133) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0092593
|
| 467 |
+
k( 134) = ( -0.5000000 -0.3333333 0.1666667), wk = 0.0092593
|
| 468 |
+
k( 135) = ( -0.5000000 -0.3333333 0.3333333), wk = 0.0092593
|
| 469 |
+
k( 136) = ( -0.5000000 -0.3333333 -0.5000000), wk = 0.0092593
|
| 470 |
+
k( 137) = ( -0.5000000 -0.3333333 -0.3333333), wk = 0.0092593
|
| 471 |
+
k( 138) = ( -0.5000000 -0.3333333 -0.1666667), wk = 0.0092593
|
| 472 |
+
k( 139) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0092593
|
| 473 |
+
k( 140) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593
|
| 474 |
+
k( 141) = ( -0.5000000 -0.1666667 0.3333333), wk = 0.0092593
|
| 475 |
+
k( 142) = ( -0.5000000 -0.1666667 -0.5000000), wk = 0.0092593
|
| 476 |
+
k( 143) = ( -0.5000000 -0.1666667 -0.3333333), wk = 0.0092593
|
| 477 |
+
k( 144) = ( -0.5000000 -0.1666667 -0.1666667), wk = 0.0092593
|
| 478 |
+
k( 145) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593
|
| 479 |
+
k( 146) = ( -0.3333333 0.0000000 0.1666667), wk = 0.0092593
|
| 480 |
+
k( 147) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593
|
| 481 |
+
k( 148) = ( -0.3333333 0.0000000 -0.5000000), wk = 0.0092593
|
| 482 |
+
k( 149) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0092593
|
| 483 |
+
k( 150) = ( -0.3333333 0.0000000 -0.1666667), wk = 0.0092593
|
| 484 |
+
k( 151) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0092593
|
| 485 |
+
k( 152) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0092593
|
| 486 |
+
k( 153) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0092593
|
| 487 |
+
k( 154) = ( -0.3333333 0.1666667 -0.5000000), wk = 0.0092593
|
| 488 |
+
k( 155) = ( -0.3333333 0.1666667 -0.3333333), wk = 0.0092593
|
| 489 |
+
k( 156) = ( -0.3333333 0.1666667 -0.1666667), wk = 0.0092593
|
| 490 |
+
k( 157) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593
|
| 491 |
+
k( 158) = ( -0.3333333 0.3333333 0.1666667), wk = 0.0092593
|
| 492 |
+
k( 159) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593
|
| 493 |
+
k( 160) = ( -0.3333333 0.3333333 -0.5000000), wk = 0.0092593
|
| 494 |
+
k( 161) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
|
| 495 |
+
k( 162) = ( -0.3333333 0.3333333 -0.1666667), wk = 0.0092593
|
| 496 |
+
k( 163) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0092593
|
| 497 |
+
k( 164) = ( -0.3333333 -0.5000000 0.1666667), wk = 0.0092593
|
| 498 |
+
k( 165) = ( -0.3333333 -0.5000000 0.3333333), wk = 0.0092593
|
| 499 |
+
k( 166) = ( -0.3333333 -0.5000000 -0.5000000), wk = 0.0092593
|
| 500 |
+
k( 167) = ( -0.3333333 -0.5000000 -0.3333333), wk = 0.0092593
|
| 501 |
+
k( 168) = ( -0.3333333 -0.5000000 -0.1666667), wk = 0.0092593
|
| 502 |
+
k( 169) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0092593
|
| 503 |
+
k( 170) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0092593
|
| 504 |
+
k( 171) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593
|
| 505 |
+
k( 172) = ( -0.3333333 -0.3333333 -0.5000000), wk = 0.0092593
|
| 506 |
+
k( 173) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0092593
|
| 507 |
+
k( 174) = ( -0.3333333 -0.3333333 -0.1666667), wk = 0.0092593
|
| 508 |
+
k( 175) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0092593
|
| 509 |
+
k( 176) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0092593
|
| 510 |
+
k( 177) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0092593
|
| 511 |
+
k( 178) = ( -0.3333333 -0.1666667 -0.5000000), wk = 0.0092593
|
| 512 |
+
k( 179) = ( -0.3333333 -0.1666667 -0.3333333), wk = 0.0092593
|
| 513 |
+
k( 180) = ( -0.3333333 -0.1666667 -0.1666667), wk = 0.0092593
|
| 514 |
+
k( 181) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0092593
|
| 515 |
+
k( 182) = ( -0.1666667 0.0000000 0.1666667), wk = 0.0092593
|
| 516 |
+
k( 183) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0092593
|
| 517 |
+
k( 184) = ( -0.1666667 0.0000000 -0.5000000), wk = 0.0092593
|
| 518 |
+
k( 185) = ( -0.1666667 0.0000000 -0.3333333), wk = 0.0092593
|
| 519 |
+
k( 186) = ( -0.1666667 0.0000000 -0.1666667), wk = 0.0092593
|
| 520 |
+
k( 187) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0092593
|
| 521 |
+
k( 188) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593
|
| 522 |
+
k( 189) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0092593
|
| 523 |
+
k( 190) = ( -0.1666667 0.1666667 -0.5000000), wk = 0.0092593
|
| 524 |
+
k( 191) = ( -0.1666667 0.1666667 -0.3333333), wk = 0.0092593
|
| 525 |
+
k( 192) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
|
| 526 |
+
k( 193) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0092593
|
| 527 |
+
k( 194) = ( -0.1666667 0.3333333 0.1666667), wk = 0.0092593
|
| 528 |
+
k( 195) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0092593
|
| 529 |
+
k( 196) = ( -0.1666667 0.3333333 -0.5000000), wk = 0.0092593
|
| 530 |
+
k( 197) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0092593
|
| 531 |
+
k( 198) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0092593
|
| 532 |
+
k( 199) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0092593
|
| 533 |
+
k( 200) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.0092593
|
| 534 |
+
k( 201) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0092593
|
| 535 |
+
k( 202) = ( -0.1666667 -0.5000000 -0.5000000), wk = 0.0092593
|
| 536 |
+
k( 203) = ( -0.1666667 -0.5000000 -0.3333333), wk = 0.0092593
|
| 537 |
+
k( 204) = ( -0.1666667 -0.5000000 -0.1666667), wk = 0.0092593
|
| 538 |
+
k( 205) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0092593
|
| 539 |
+
k( 206) = ( -0.1666667 -0.3333333 0.1666667), wk = 0.0092593
|
| 540 |
+
k( 207) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0092593
|
| 541 |
+
k( 208) = ( -0.1666667 -0.3333333 -0.5000000), wk = 0.0092593
|
| 542 |
+
k( 209) = ( -0.1666667 -0.3333333 -0.3333333), wk = 0.0092593
|
| 543 |
+
k( 210) = ( -0.1666667 -0.3333333 -0.1666667), wk = 0.0092593
|
| 544 |
+
k( 211) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0092593
|
| 545 |
+
k( 212) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593
|
| 546 |
+
k( 213) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0092593
|
| 547 |
+
k( 214) = ( -0.1666667 -0.1666667 -0.5000000), wk = 0.0092593
|
| 548 |
+
k( 215) = ( -0.1666667 -0.1666667 -0.3333333), wk = 0.0092593
|
| 549 |
+
k( 216) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0092593
|
| 550 |
+
|
| 551 |
+
Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24)
|
| 552 |
+
|
| 553 |
+
Dynamical RAM for wfc: 0.00 MB
|
| 554 |
+
|
| 555 |
+
Dynamical RAM for wfc (w. buffer): 0.99 MB
|
| 556 |
+
|
| 557 |
+
Dynamical RAM for str. fact: 0.01 MB
|
| 558 |
+
|
| 559 |
+
Dynamical RAM for local pot: 0.00 MB
|
| 560 |
+
|
| 561 |
+
Dynamical RAM for nlocal pot: 0.02 MB
|
| 562 |
+
|
| 563 |
+
Dynamical RAM for qrad: 0.36 MB
|
| 564 |
+
|
| 565 |
+
Dynamical RAM for rho,v,vnew: 0.07 MB
|
| 566 |
+
|
| 567 |
+
Dynamical RAM for rhoin: 0.02 MB
|
| 568 |
+
|
| 569 |
+
Dynamical RAM for rho*nmix: 0.15 MB
|
| 570 |
+
|
| 571 |
+
Dynamical RAM for G-vectors: 0.04 MB
|
| 572 |
+
|
| 573 |
+
Dynamical RAM for h,s,v(r/c): 0.00 MB
|
| 574 |
+
|
| 575 |
+
Dynamical RAM for <psi|beta>: 0.00 MB
|
| 576 |
+
|
| 577 |
+
Dynamical RAM for psi: 0.01 MB
|
| 578 |
+
|
| 579 |
+
Dynamical RAM for hpsi: 0.01 MB
|
| 580 |
+
|
| 581 |
+
Dynamical RAM for wfcinit/wfcrot: 0.02 MB
|
| 582 |
+
|
| 583 |
+
Estimated static dynamical RAM per process > 1.59 MB
|
| 584 |
+
|
| 585 |
+
Estimated max dynamical RAM per process > 1.76 MB
|
| 586 |
+
|
| 587 |
+
Estimated total dynamical RAM > 14.11 MB
|
| 588 |
+
|
| 589 |
+
Initial potential from superposition of free atoms
|
| 590 |
+
|
| 591 |
+
starting charge 7.9999, renormalised to 8.0000
|
| 592 |
+
Starting wfcs are 8 randomized atomic wfcs
|
| 593 |
+
|
| 594 |
+
total cpu time spent up to now is 0.2 secs
|
| 595 |
+
|
| 596 |
+
Self-consistent Calculation
|
| 597 |
+
|
| 598 |
+
iteration # 1 ecut= 60.00 Ry beta= 0.70
|
| 599 |
+
Davidson diagonalization with overlap
|
| 600 |
+
|
| 601 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 602 |
+
66 MiB given to the printing process from OS
|
| 603 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 604 |
+
768 MiB available memory on the node where the printing process lives
|
| 605 |
+
------------------
|
| 606 |
+
ethr = 1.00E-02, avg # of iterations = 2.0
|
| 607 |
+
|
| 608 |
+
total cpu time spent up to now is 0.4 secs
|
| 609 |
+
|
| 610 |
+
total energy = -24.06023638 Ry
|
| 611 |
+
estimated scf accuracy < 0.10756449 Ry
|
| 612 |
+
|
| 613 |
+
iteration # 2 ecut= 60.00 Ry beta= 0.70
|
| 614 |
+
Davidson diagonalization with overlap
|
| 615 |
+
|
| 616 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 617 |
+
67 MiB given to the printing process from OS
|
| 618 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 619 |
+
773 MiB available memory on the node where the printing process lives
|
| 620 |
+
------------------
|
| 621 |
+
ethr = 1.34E-03, avg # of iterations = 1.3
|
| 622 |
+
|
| 623 |
+
total cpu time spent up to now is 0.6 secs
|
| 624 |
+
|
| 625 |
+
total energy = -24.06652295 Ry
|
| 626 |
+
estimated scf accuracy < 0.00374865 Ry
|
| 627 |
+
|
| 628 |
+
iteration # 3 ecut= 60.00 Ry beta= 0.70
|
| 629 |
+
Davidson diagonalization with overlap
|
| 630 |
+
|
| 631 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 632 |
+
67 MiB given to the printing process from OS
|
| 633 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 634 |
+
773 MiB available memory on the node where the printing process lives
|
| 635 |
+
------------------
|
| 636 |
+
ethr = 4.69E-05, avg # of iterations = 2.8
|
| 637 |
+
|
| 638 |
+
total cpu time spent up to now is 0.9 secs
|
| 639 |
+
|
| 640 |
+
total energy = -24.06800308 Ry
|
| 641 |
+
estimated scf accuracy < 0.00008274 Ry
|
| 642 |
+
|
| 643 |
+
iteration # 4 ecut= 60.00 Ry beta= 0.70
|
| 644 |
+
Davidson diagonalization with overlap
|
| 645 |
+
|
| 646 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 647 |
+
67 MiB given to the printing process from OS
|
| 648 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 649 |
+
773 MiB available memory on the node where the printing process lives
|
| 650 |
+
------------------
|
| 651 |
+
ethr = 1.03E-06, avg # of iterations = 4.7
|
| 652 |
+
|
| 653 |
+
total cpu time spent up to now is 1.3 secs
|
| 654 |
+
|
| 655 |
+
total energy = -24.06809223 Ry
|
| 656 |
+
estimated scf accuracy < 0.00001198 Ry
|
| 657 |
+
|
| 658 |
+
iteration # 5 ecut= 60.00 Ry beta= 0.70
|
| 659 |
+
Davidson diagonalization with overlap
|
| 660 |
+
|
| 661 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 662 |
+
67 MiB given to the printing process from OS
|
| 663 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 664 |
+
770 MiB available memory on the node where the printing process lives
|
| 665 |
+
------------------
|
| 666 |
+
ethr = 1.50E-07, avg # of iterations = 2.6
|
| 667 |
+
|
| 668 |
+
total cpu time spent up to now is 1.6 secs
|
| 669 |
+
|
| 670 |
+
total energy = -24.06809566 Ry
|
| 671 |
+
estimated scf accuracy < 0.00000084 Ry
|
| 672 |
+
|
| 673 |
+
iteration # 6 ecut= 60.00 Ry beta= 0.70
|
| 674 |
+
Davidson diagonalization with overlap
|
| 675 |
+
|
| 676 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 677 |
+
67 MiB given to the printing process from OS
|
| 678 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 679 |
+
774 MiB available memory on the node where the printing process lives
|
| 680 |
+
------------------
|
| 681 |
+
ethr = 1.05E-08, avg # of iterations = 3.1
|
| 682 |
+
|
| 683 |
+
total cpu time spent up to now is 1.8 secs
|
| 684 |
+
|
| 685 |
+
total energy = -24.06809595 Ry
|
| 686 |
+
estimated scf accuracy < 0.00000001 Ry
|
| 687 |
+
|
| 688 |
+
iteration # 7 ecut= 60.00 Ry beta= 0.70
|
| 689 |
+
Davidson diagonalization with overlap
|
| 690 |
+
|
| 691 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 692 |
+
67 MiB given to the printing process from OS
|
| 693 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 694 |
+
778 MiB available memory on the node where the printing process lives
|
| 695 |
+
------------------
|
| 696 |
+
ethr = 1.75E-10, avg # of iterations = 4.9
|
| 697 |
+
|
| 698 |
+
total cpu time spent up to now is 2.2 secs
|
| 699 |
+
|
| 700 |
+
total energy = -24.06809597 Ry
|
| 701 |
+
estimated scf accuracy < 2.8E-10 Ry
|
| 702 |
+
|
| 703 |
+
iteration # 8 ecut= 60.00 Ry beta= 0.70
|
| 704 |
+
Davidson diagonalization with overlap
|
| 705 |
+
|
| 706 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 707 |
+
67 MiB given to the printing process from OS
|
| 708 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 709 |
+
795 MiB available memory on the node where the printing process lives
|
| 710 |
+
------------------
|
| 711 |
+
ethr = 3.52E-12, avg # of iterations = 4.7
|
| 712 |
+
|
| 713 |
+
total cpu time spent up to now is 2.6 secs
|
| 714 |
+
|
| 715 |
+
total energy = -24.06809597 Ry
|
| 716 |
+
estimated scf accuracy < 5.0E-11 Ry
|
| 717 |
+
|
| 718 |
+
iteration # 9 ecut= 60.00 Ry beta= 0.70
|
| 719 |
+
Davidson diagonalization with overlap
|
| 720 |
+
|
| 721 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 722 |
+
67 MiB given to the printing process from OS
|
| 723 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 724 |
+
788 MiB available memory on the node where the printing process lives
|
| 725 |
+
------------------
|
| 726 |
+
ethr = 6.28E-13, avg # of iterations = 2.0
|
| 727 |
+
|
| 728 |
+
total cpu time spent up to now is 2.8 secs
|
| 729 |
+
|
| 730 |
+
total energy = -24.06809597 Ry
|
| 731 |
+
estimated scf accuracy < 4.4E-12 Ry
|
| 732 |
+
|
| 733 |
+
iteration # 10 ecut= 60.00 Ry beta= 0.70
|
| 734 |
+
Davidson diagonalization with overlap
|
| 735 |
+
|
| 736 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 737 |
+
67 MiB given to the printing process from OS
|
| 738 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 739 |
+
789 MiB available memory on the node where the printing process lives
|
| 740 |
+
------------------
|
| 741 |
+
ethr = 1.00E-13, avg # of iterations = 2.3
|
| 742 |
+
|
| 743 |
+
total cpu time spent up to now is 3.1 secs
|
| 744 |
+
|
| 745 |
+
total energy = -24.06809597 Ry
|
| 746 |
+
estimated scf accuracy < 3.6E-13 Ry
|
| 747 |
+
|
| 748 |
+
iteration # 11 ecut= 60.00 Ry beta= 0.70
|
| 749 |
+
Davidson diagonalization with overlap
|
| 750 |
+
|
| 751 |
+
---- Real-time Memory Report at c_bands before calling an iterative solver
|
| 752 |
+
67 MiB given to the printing process from OS
|
| 753 |
+
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
| 754 |
+
789 MiB available memory on the node where the printing process lives
|
| 755 |
+
------------------
|
| 756 |
+
ethr = 1.00E-13, avg # of iterations = 1.0
|
| 757 |
+
|
| 758 |
+
total cpu time spent up to now is 3.3 secs
|
| 759 |
+
|
| 760 |
+
End of self-consistent calculation
|
| 761 |
+
|
| 762 |
+
k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev):
|
| 763 |
+
|
| 764 |
+
-8.1313 13.3565 13.3647 13.3728
|
| 765 |
+
|
| 766 |
+
occupation numbers
|
| 767 |
+
1.0000 1.0000 1.0000 1.0000
|
| 768 |
+
|
| 769 |
+
k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev):
|
| 770 |
+
|
| 771 |
+
-7.3648 9.6068 12.3467 12.3532
|
| 772 |
+
|
| 773 |
+
occupation numbers
|
| 774 |
+
1.0000 1.0000 1.0000 1.0000
|
| 775 |
+
|
| 776 |
+
k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev):
|
| 777 |
+
|
| 778 |
+
-5.1170 3.9786 11.0410 11.0471
|
| 779 |
+
|
| 780 |
+
occupation numbers
|
| 781 |
+
1.0000 1.0000 1.0000 1.0000
|
| 782 |
+
|
| 783 |
+
k =-0.3536-0.3536 0.3536 ( 610 PWs) bands (ev):
|
| 784 |
+
|
| 785 |
+
-2.3563 -0.0312 10.5558 10.5619
|
| 786 |
+
|
| 787 |
+
occupation numbers
|
| 788 |
+
1.0000 1.0000 1.0000 1.0000
|
| 789 |
+
|
| 790 |
+
k =-0.2357-0.2357 0.2357 ( 601 PWs) bands (ev):
|
| 791 |
+
|
| 792 |
+
-5.1170 3.9786 11.0410 11.0471
|
| 793 |
+
|
| 794 |
+
occupation numbers
|
| 795 |
+
1.0000 1.0000 1.0000 1.0000
|
| 796 |
+
|
| 797 |
+
k =-0.1179-0.1179 0.1179 ( 585 PWs) bands (ev):
|
| 798 |
+
|
| 799 |
+
-7.3648 9.6068 12.3467 12.3532
|
| 800 |
+
|
| 801 |
+
occupation numbers
|
| 802 |
+
1.0000 1.0000 1.0000 1.0000
|
| 803 |
+
|
| 804 |
+
k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev):
|
| 805 |
+
|
| 806 |
+
-7.3648 9.6105 12.3420 12.3533
|
| 807 |
+
|
| 808 |
+
occupation numbers
|
| 809 |
+
1.0000 1.0000 1.0000 1.0000
|
| 810 |
+
|
| 811 |
+
k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev):
|
| 812 |
+
|
| 813 |
+
-7.1100 10.7932 10.7993 11.1284
|
| 814 |
+
|
| 815 |
+
occupation numbers
|
| 816 |
+
1.0000 1.0000 1.0000 1.0000
|
| 817 |
+
|
| 818 |
+
k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev):
|
| 819 |
+
|
| 820 |
+
-5.3541 6.1284 9.5262 9.9345
|
| 821 |
+
|
| 822 |
+
occupation numbers
|
| 823 |
+
1.0000 1.0000 1.0000 1.0000
|
| 824 |
+
|
| 825 |
+
k =-0.2357-0.4714 0.4714 ( 606 PWs) bands (ev):
|
| 826 |
+
|
| 827 |
+
-2.3791 1.3327 8.3686 9.3914
|
| 828 |
+
|
| 829 |
+
occupation numbers
|
| 830 |
+
1.0000 1.0000 1.0000 1.0000
|
| 831 |
+
|
| 832 |
+
k =-0.1179-0.3536 0.3536 ( 596 PWs) bands (ev):
|
| 833 |
+
|
| 834 |
+
-3.4456 2.8115 7.6831 10.4031
|
| 835 |
+
|
| 836 |
+
occupation numbers
|
| 837 |
+
1.0000 1.0000 1.0000 1.0000
|
| 838 |
+
|
| 839 |
+
k = 0.0000-0.2357 0.2357 ( 596 PWs) bands (ev):
|
| 840 |
+
|
| 841 |
+
-6.1030 7.6576 8.5531 11.9953
|
| 842 |
+
|
| 843 |
+
occupation numbers
|
| 844 |
+
1.0000 1.0000 1.0000 1.0000
|
| 845 |
+
|
| 846 |
+
k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev):
|
| 847 |
+
|
| 848 |
+
-5.1170 3.9808 11.0376 11.0482
|
| 849 |
+
|
| 850 |
+
occupation numbers
|
| 851 |
+
1.0000 1.0000 1.0000 1.0000
|
| 852 |
+
|
| 853 |
+
k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev):
|
| 854 |
+
|
| 855 |
+
-5.3541 6.1316 9.5270 9.9296
|
| 856 |
+
|
| 857 |
+
occupation numbers
|
| 858 |
+
1.0000 1.0000 1.0000 1.0000
|
| 859 |
+
|
| 860 |
+
k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev):
|
| 861 |
+
|
| 862 |
+
-4.1120 6.1718 8.0398 8.0439
|
| 863 |
+
|
| 864 |
+
occupation numbers
|
| 865 |
+
1.0000 1.0000 1.0000 1.0000
|
| 866 |
+
|
| 867 |
+
k =-0.1179-0.5893 0.5893 ( 603 PWs) bands (ev):
|
| 868 |
+
|
| 869 |
+
-1.5294 3.1257 5.7034 7.7154
|
| 870 |
+
|
| 871 |
+
occupation numbers
|
| 872 |
+
1.0000 1.0000 1.0000 1.0000
|
| 873 |
+
|
| 874 |
+
k =-0.0000-0.4714 0.4714 ( 606 PWs) bands (ev):
|
| 875 |
+
|
| 876 |
+
-0.7096 2.4078 3.9783 8.6711
|
| 877 |
+
|
| 878 |
+
occupation numbers
|
| 879 |
+
1.0000 1.0000 1.0000 1.0000
|
| 880 |
+
|
| 881 |
+
k = 0.1179-0.3536 0.3536 ( 596 PWs) bands (ev):
|
| 882 |
+
|
| 883 |
+
-3.4458 2.8136 7.6804 10.4041
|
| 884 |
+
|
| 885 |
+
occupation numbers
|
| 886 |
+
1.0000 1.0000 1.0000 1.0000
|
| 887 |
+
|
| 888 |
+
k =-0.3536 0.3536-0.3536 ( 610 PWs) bands (ev):
|
| 889 |
+
|
| 890 |
+
-2.3576 -0.0282 10.5527 10.5632
|
| 891 |
+
|
| 892 |
+
occupation numbers
|
| 893 |
+
1.0000 1.0000 1.0000 1.0000
|
| 894 |
+
|
| 895 |
+
k =-0.2357 0.4714-0.4714 ( 606 PWs) bands (ev):
|
| 896 |
+
|
| 897 |
+
-2.3798 1.3354 8.3653 9.3925
|
| 898 |
+
|
| 899 |
+
occupation numbers
|
| 900 |
+
1.0000 1.0000 1.0000 1.0000
|
| 901 |
+
|
| 902 |
+
k =-0.1179 0.5893-0.5893 ( 603 PWs) bands (ev):
|
| 903 |
+
|
| 904 |
+
-1.5297 3.1285 5.7005 7.7156
|
| 905 |
+
|
| 906 |
+
occupation numbers
|
| 907 |
+
1.0000 1.0000 1.0000 1.0000
|
| 908 |
+
|
| 909 |
+
k =-0.7071 0.0000 0.0000 ( 620 PWs) bands (ev):
|
| 910 |
+
|
| 911 |
+
0.5793 0.5823 7.0479 7.0515
|
| 912 |
+
|
| 913 |
+
occupation numbers
|
| 914 |
+
1.0000 1.0000 1.0000 1.0000
|
| 915 |
+
|
| 916 |
+
k =-0.5893 0.1179-0.1179 ( 603 PWs) bands (ev):
|
| 917 |
+
|
| 918 |
+
-1.5297 3.1285 5.7005 7.7156
|
| 919 |
+
|
| 920 |
+
occupation numbers
|
| 921 |
+
1.0000 1.0000 1.0000 1.0000
|
| 922 |
+
|
| 923 |
+
k =-0.4714 0.2357-0.2357 ( 606 PWs) bands (ev):
|
| 924 |
+
|
| 925 |
+
-2.3798 1.3354 8.3653 9.3925
|
| 926 |
+
|
| 927 |
+
occupation numbers
|
| 928 |
+
1.0000 1.0000 1.0000 1.0000
|
| 929 |
+
|
| 930 |
+
k =-0.2357 0.2357-0.2357 ( 601 PWs) bands (ev):
|
| 931 |
+
|
| 932 |
+
-5.1170 3.9808 11.0376 11.0482
|
| 933 |
+
|
| 934 |
+
occupation numbers
|
| 935 |
+
1.0000 1.0000 1.0000 1.0000
|
| 936 |
+
|
| 937 |
+
k =-0.1179 0.3536-0.3536 ( 596 PWs) bands (ev):
|
| 938 |
+
|
| 939 |
+
-3.4458 2.8136 7.6804 10.4041
|
| 940 |
+
|
| 941 |
+
occupation numbers
|
| 942 |
+
1.0000 1.0000 1.0000 1.0000
|
| 943 |
+
|
| 944 |
+
k =-0.0000 0.4714-0.4714 ( 606 PWs) bands (ev):
|
| 945 |
+
|
| 946 |
+
-0.7096 2.4078 3.9783 8.6711
|
| 947 |
+
|
| 948 |
+
occupation numbers
|
| 949 |
+
1.0000 1.0000 1.0000 1.0000
|
| 950 |
+
|
| 951 |
+
k =-0.5893-0.1179 0.1179 ( 603 PWs) bands (ev):
|
| 952 |
+
|
| 953 |
+
-1.5294 3.1257 5.7034 7.7154
|
| 954 |
+
|
| 955 |
+
occupation numbers
|
| 956 |
+
1.0000 1.0000 1.0000 1.0000
|
| 957 |
+
|
| 958 |
+
k =-0.4714 0.0000 0.0000 ( 612 PWs) bands (ev):
|
| 959 |
+
|
| 960 |
+
-4.1120 6.1718 8.0398 8.0439
|
| 961 |
+
|
| 962 |
+
occupation numbers
|
| 963 |
+
1.0000 1.0000 1.0000 1.0000
|
| 964 |
+
|
| 965 |
+
k =-0.3536 0.1179-0.1179 ( 606 PWs) bands (ev):
|
| 966 |
+
|
| 967 |
+
-5.3541 6.1316 9.5270 9.9296
|
| 968 |
+
|
| 969 |
+
occupation numbers
|
| 970 |
+
1.0000 1.0000 1.0000 1.0000
|
| 971 |
+
|
| 972 |
+
k =-0.1179 0.1179-0.1179 ( 585 PWs) bands (ev):
|
| 973 |
+
|
| 974 |
+
-7.3648 9.6105 12.3420 12.3533
|
| 975 |
+
|
| 976 |
+
occupation numbers
|
| 977 |
+
1.0000 1.0000 1.0000 1.0000
|
| 978 |
+
|
| 979 |
+
k = 0.0000 0.2357-0.2357 ( 596 PWs) bands (ev):
|
| 980 |
+
|
| 981 |
+
-6.1030 7.6576 8.5531 11.9953
|
| 982 |
+
|
| 983 |
+
occupation numbers
|
| 984 |
+
1.0000 1.0000 1.0000 1.0000
|
| 985 |
+
|
| 986 |
+
k = 0.1179 0.3536-0.3536 ( 596 PWs) bands (ev):
|
| 987 |
+
|
| 988 |
+
-3.4456 2.8115 7.6831 10.4031
|
| 989 |
+
|
| 990 |
+
occupation numbers
|
| 991 |
+
1.0000 1.0000 1.0000 1.0000
|
| 992 |
+
|
| 993 |
+
k =-0.4714-0.2357 0.2357 ( 606 PWs) bands (ev):
|
| 994 |
+
|
| 995 |
+
-2.3791 1.3327 8.3686 9.3914
|
| 996 |
+
|
| 997 |
+
occupation numbers
|
| 998 |
+
1.0000 1.0000 1.0000 1.0000
|
| 999 |
+
|
| 1000 |
+
k =-0.3536-0.1179 0.1179 ( 606 PWs) bands (ev):
|
| 1001 |
+
|
| 1002 |
+
-5.3541 6.1284 9.5262 9.9345
|
| 1003 |
+
|
| 1004 |
+
occupation numbers
|
| 1005 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1006 |
+
|
| 1007 |
+
k =-0.2357 0.0000 0.0000 ( 584 PWs) bands (ev):
|
| 1008 |
+
|
| 1009 |
+
-7.1100 10.7932 10.7993 11.1284
|
| 1010 |
+
|
| 1011 |
+
occupation numbers
|
| 1012 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1013 |
+
|
| 1014 |
+
k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev):
|
| 1015 |
+
|
| 1016 |
+
-7.3648 9.6105 12.3420 12.3533
|
| 1017 |
+
|
| 1018 |
+
occupation numbers
|
| 1019 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1020 |
+
|
| 1021 |
+
k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev):
|
| 1022 |
+
|
| 1023 |
+
-7.1100 10.7932 10.7993 11.1284
|
| 1024 |
+
|
| 1025 |
+
occupation numbers
|
| 1026 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1027 |
+
|
| 1028 |
+
k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev):
|
| 1029 |
+
|
| 1030 |
+
-5.3541 6.1284 9.5262 9.9345
|
| 1031 |
+
|
| 1032 |
+
occupation numbers
|
| 1033 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1034 |
+
|
| 1035 |
+
k =-0.4714-0.2357 0.4714 ( 606 PWs) bands (ev):
|
| 1036 |
+
|
| 1037 |
+
-2.3791 1.3327 8.3686 9.3914
|
| 1038 |
+
|
| 1039 |
+
occupation numbers
|
| 1040 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1041 |
+
|
| 1042 |
+
k =-0.3536-0.1179 0.3536 ( 596 PWs) bands (ev):
|
| 1043 |
+
|
| 1044 |
+
-3.4456 2.8115 7.6831 10.4031
|
| 1045 |
+
|
| 1046 |
+
occupation numbers
|
| 1047 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1048 |
+
|
| 1049 |
+
k =-0.2357 0.0000 0.2357 ( 596 PWs) bands (ev):
|
| 1050 |
+
|
| 1051 |
+
-6.1030 7.6576 8.5531 11.9953
|
| 1052 |
+
|
| 1053 |
+
occupation numbers
|
| 1054 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1055 |
+
|
| 1056 |
+
k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev):
|
| 1057 |
+
|
| 1058 |
+
-7.1100 10.7961 10.7963 11.1285
|
| 1059 |
+
|
| 1060 |
+
occupation numbers
|
| 1061 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1062 |
+
|
| 1063 |
+
k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev):
|
| 1064 |
+
|
| 1065 |
+
-7.3648 9.6141 12.3420 12.3486
|
| 1066 |
+
|
| 1067 |
+
occupation numbers
|
| 1068 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1069 |
+
|
| 1070 |
+
k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev):
|
| 1071 |
+
|
| 1072 |
+
-6.1030 7.6608 8.5528 11.9909
|
| 1073 |
+
|
| 1074 |
+
occupation numbers
|
| 1075 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1076 |
+
|
| 1077 |
+
k =-0.3536-0.3536 0.5893 ( 596 PWs) bands (ev):
|
| 1078 |
+
|
| 1079 |
+
-3.4457 2.8118 7.6858 10.3993
|
| 1080 |
+
|
| 1081 |
+
occupation numbers
|
| 1082 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1083 |
+
|
| 1084 |
+
k =-0.2357-0.2357 0.4714 ( 606 PWs) bands (ev):
|
| 1085 |
+
|
| 1086 |
+
-2.3791 1.3325 8.3720 9.3881
|
| 1087 |
+
|
| 1088 |
+
occupation numbers
|
| 1089 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1090 |
+
|
| 1091 |
+
k =-0.1179-0.1179 0.3536 ( 606 PWs) bands (ev):
|
| 1092 |
+
|
| 1093 |
+
-5.3541 6.1277 9.5232 9.9387
|
| 1094 |
+
|
| 1095 |
+
occupation numbers
|
| 1096 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1097 |
+
|
| 1098 |
+
k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev):
|
| 1099 |
+
|
| 1100 |
+
-5.3541 6.1309 9.5240 9.9339
|
| 1101 |
+
|
| 1102 |
+
occupation numbers
|
| 1103 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1104 |
+
|
| 1105 |
+
k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev):
|
| 1106 |
+
|
| 1107 |
+
-6.1030 7.6641 8.5524 11.9865
|
| 1108 |
+
|
| 1109 |
+
occupation numbers
|
| 1110 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1111 |
+
|
| 1112 |
+
k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev):
|
| 1113 |
+
|
| 1114 |
+
-5.3541 6.1333 9.5218 9.9332
|
| 1115 |
+
|
| 1116 |
+
occupation numbers
|
| 1117 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1118 |
+
|
| 1119 |
+
k =-0.2357-0.4714 0.7071 ( 598 PWs) bands (ev):
|
| 1120 |
+
|
| 1121 |
+
-3.1761 4.6571 6.0438 8.5552
|
| 1122 |
+
|
| 1123 |
+
occupation numbers
|
| 1124 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1125 |
+
|
| 1126 |
+
k =-0.1179-0.3536 0.5893 ( 608 PWs) bands (ev):
|
| 1127 |
+
|
| 1128 |
+
-0.5788 1.6290 5.5333 7.4311
|
| 1129 |
+
|
| 1130 |
+
occupation numbers
|
| 1131 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1132 |
+
|
| 1133 |
+
k = 0.0000-0.2357 0.4714 ( 598 PWs) bands (ev):
|
| 1134 |
+
|
| 1135 |
+
-3.1760 4.6546 6.0439 8.5581
|
| 1136 |
+
|
| 1137 |
+
occupation numbers
|
| 1138 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1139 |
+
|
| 1140 |
+
k =-0.4714 0.4714-0.2357 ( 606 PWs) bands (ev):
|
| 1141 |
+
|
| 1142 |
+
-2.3798 1.3352 8.3686 9.3893
|
| 1143 |
+
|
| 1144 |
+
occupation numbers
|
| 1145 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1146 |
+
|
| 1147 |
+
k =-0.3536 0.5893-0.3536 ( 596 PWs) bands (ev):
|
| 1148 |
+
|
| 1149 |
+
-3.4459 2.8141 7.6858 10.3964
|
| 1150 |
+
|
| 1151 |
+
occupation numbers
|
| 1152 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1153 |
+
|
| 1154 |
+
k =-0.2357 0.7071-0.4714 ( 598 PWs) bands (ev):
|
| 1155 |
+
|
| 1156 |
+
-3.1762 4.6597 6.0437 8.5522
|
| 1157 |
+
|
| 1158 |
+
occupation numbers
|
| 1159 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1160 |
+
|
| 1161 |
+
k =-0.8250 0.1179 0.1179 ( 603 PWs) bands (ev):
|
| 1162 |
+
|
| 1163 |
+
-1.5299 3.1287 5.7043 7.7116
|
| 1164 |
+
|
| 1165 |
+
occupation numbers
|
| 1166 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1167 |
+
|
| 1168 |
+
k =-0.7071 0.2357 0.0000 ( 600 PWs) bands (ev):
|
| 1169 |
+
|
| 1170 |
+
1.1225 1.1260 5.5440 5.5479
|
| 1171 |
+
|
| 1172 |
+
occupation numbers
|
| 1173 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1174 |
+
|
| 1175 |
+
k =-0.5893 0.3536-0.1179 ( 608 PWs) bands (ev):
|
| 1176 |
+
|
| 1177 |
+
-0.5801 1.6328 5.5281 7.4339
|
| 1178 |
+
|
| 1179 |
+
occupation numbers
|
| 1180 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1181 |
+
|
| 1182 |
+
k =-0.3536 0.3536-0.1179 ( 596 PWs) bands (ev):
|
| 1183 |
+
|
| 1184 |
+
-3.4458 2.8139 7.6831 10.4003
|
| 1185 |
+
|
| 1186 |
+
occupation numbers
|
| 1187 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1188 |
+
|
| 1189 |
+
k =-0.2357 0.4714-0.2357 ( 606 PWs) bands (ev):
|
| 1190 |
+
|
| 1191 |
+
-2.3797 1.3349 8.3720 9.3860
|
| 1192 |
+
|
| 1193 |
+
occupation numbers
|
| 1194 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1195 |
+
|
| 1196 |
+
k =-0.1179 0.5893-0.3536 ( 608 PWs) bands (ev):
|
| 1197 |
+
|
| 1198 |
+
-0.5802 1.6326 5.5312 7.4308
|
| 1199 |
+
|
| 1200 |
+
occupation numbers
|
| 1201 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1202 |
+
|
| 1203 |
+
k =-0.7071 0.0000 0.2357 ( 600 PWs) bands (ev):
|
| 1204 |
+
|
| 1205 |
+
1.1223 1.1262 5.5439 5.5481
|
| 1206 |
+
|
| 1207 |
+
occupation numbers
|
| 1208 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1209 |
+
|
| 1210 |
+
k =-0.5893 0.1179 0.1179 ( 603 PWs) bands (ev):
|
| 1211 |
+
|
| 1212 |
+
-1.5296 3.1260 5.7071 7.7113
|
| 1213 |
+
|
| 1214 |
+
occupation numbers
|
| 1215 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1216 |
+
|
| 1217 |
+
k =-0.4714 0.2357-0.0000 ( 598 PWs) bands (ev):
|
| 1218 |
+
|
| 1219 |
+
-3.1761 4.6571 6.0438 8.5552
|
| 1220 |
+
|
| 1221 |
+
occupation numbers
|
| 1222 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1223 |
+
|
| 1224 |
+
k =-0.2357 0.2357 0.0000 ( 596 PWs) bands (ev):
|
| 1225 |
+
|
| 1226 |
+
-6.1030 7.6608 8.5528 11.9909
|
| 1227 |
+
|
| 1228 |
+
occupation numbers
|
| 1229 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1230 |
+
|
| 1231 |
+
k =-0.1179 0.3536-0.1179 ( 606 PWs) bands (ev):
|
| 1232 |
+
|
| 1233 |
+
-5.3541 6.1301 9.5210 9.9381
|
| 1234 |
+
|
| 1235 |
+
occupation numbers
|
| 1236 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1237 |
+
|
| 1238 |
+
k = 0.0000 0.4714-0.2357 ( 598 PWs) bands (ev):
|
| 1239 |
+
|
| 1240 |
+
-3.1760 4.6546 6.0439 8.5581
|
| 1241 |
+
|
| 1242 |
+
occupation numbers
|
| 1243 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1244 |
+
|
| 1245 |
+
k =-0.5893-0.1179 0.3536 ( 608 PWs) bands (ev):
|
| 1246 |
+
|
| 1247 |
+
-0.5787 1.6291 5.5302 7.4342
|
| 1248 |
+
|
| 1249 |
+
occupation numbers
|
| 1250 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1251 |
+
|
| 1252 |
+
k =-0.4714-0.0000 0.2357 ( 598 PWs) bands (ev):
|
| 1253 |
+
|
| 1254 |
+
-3.1760 4.6546 6.0439 8.5581
|
| 1255 |
+
|
| 1256 |
+
occupation numbers
|
| 1257 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1258 |
+
|
| 1259 |
+
k =-0.3536 0.1179 0.1179 ( 606 PWs) bands (ev):
|
| 1260 |
+
|
| 1261 |
+
-5.3541 6.1301 9.5210 9.9381
|
| 1262 |
+
|
| 1263 |
+
occupation numbers
|
| 1264 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1265 |
+
|
| 1266 |
+
k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev):
|
| 1267 |
+
|
| 1268 |
+
-5.1170 3.9808 11.0376 11.0482
|
| 1269 |
+
|
| 1270 |
+
occupation numbers
|
| 1271 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1272 |
+
|
| 1273 |
+
k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev):
|
| 1274 |
+
|
| 1275 |
+
-5.3541 6.1316 9.5270 9.9296
|
| 1276 |
+
|
| 1277 |
+
occupation numbers
|
| 1278 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1279 |
+
|
| 1280 |
+
k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev):
|
| 1281 |
+
|
| 1282 |
+
-4.1120 6.1718 8.0398 8.0439
|
| 1283 |
+
|
| 1284 |
+
occupation numbers
|
| 1285 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1286 |
+
|
| 1287 |
+
k =-0.5893-0.1179 0.5893 ( 603 PWs) bands (ev):
|
| 1288 |
+
|
| 1289 |
+
-1.5294 3.1257 5.7034 7.7154
|
| 1290 |
+
|
| 1291 |
+
occupation numbers
|
| 1292 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1293 |
+
|
| 1294 |
+
k =-0.4714-0.0000 0.4714 ( 606 PWs) bands (ev):
|
| 1295 |
+
|
| 1296 |
+
-0.7096 2.4078 3.9783 8.6711
|
| 1297 |
+
|
| 1298 |
+
occupation numbers
|
| 1299 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1300 |
+
|
| 1301 |
+
k =-0.3536 0.1179 0.3536 ( 596 PWs) bands (ev):
|
| 1302 |
+
|
| 1303 |
+
-3.4458 2.8136 7.6804 10.4041
|
| 1304 |
+
|
| 1305 |
+
occupation numbers
|
| 1306 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1307 |
+
|
| 1308 |
+
k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev):
|
| 1309 |
+
|
| 1310 |
+
-5.3541 6.1309 9.5240 9.9339
|
| 1311 |
+
|
| 1312 |
+
occupation numbers
|
| 1313 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1314 |
+
|
| 1315 |
+
k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev):
|
| 1316 |
+
|
| 1317 |
+
-6.1030 7.6641 8.5524 11.9865
|
| 1318 |
+
|
| 1319 |
+
occupation numbers
|
| 1320 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1321 |
+
|
| 1322 |
+
k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev):
|
| 1323 |
+
|
| 1324 |
+
-5.3541 6.1333 9.5218 9.9332
|
| 1325 |
+
|
| 1326 |
+
occupation numbers
|
| 1327 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1328 |
+
|
| 1329 |
+
k =-0.4714-0.2357 0.7071 ( 598 PWs) bands (ev):
|
| 1330 |
+
|
| 1331 |
+
-3.1761 4.6571 6.0438 8.5552
|
| 1332 |
+
|
| 1333 |
+
occupation numbers
|
| 1334 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1335 |
+
|
| 1336 |
+
k =-0.3536-0.1179 0.5893 ( 608 PWs) bands (ev):
|
| 1337 |
+
|
| 1338 |
+
-0.5788 1.6290 5.5333 7.4311
|
| 1339 |
+
|
| 1340 |
+
occupation numbers
|
| 1341 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1342 |
+
|
| 1343 |
+
k =-0.2357 0.0000 0.4714 ( 598 PWs) bands (ev):
|
| 1344 |
+
|
| 1345 |
+
-3.1760 4.6546 6.0439 8.5581
|
| 1346 |
+
|
| 1347 |
+
occupation numbers
|
| 1348 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1349 |
+
|
| 1350 |
+
k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev):
|
| 1351 |
+
|
| 1352 |
+
-4.1120 6.1718 8.0419 8.0419
|
| 1353 |
+
|
| 1354 |
+
occupation numbers
|
| 1355 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1356 |
+
|
| 1357 |
+
k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev):
|
| 1358 |
+
|
| 1359 |
+
-5.3541 6.1341 9.5248 9.9290
|
| 1360 |
+
|
| 1361 |
+
occupation numbers
|
| 1362 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1363 |
+
|
| 1364 |
+
k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev):
|
| 1365 |
+
|
| 1366 |
+
-5.1171 3.9829 11.0386 11.0447
|
| 1367 |
+
|
| 1368 |
+
occupation numbers
|
| 1369 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1370 |
+
|
| 1371 |
+
k =-0.3536-0.3536 0.8250 ( 596 PWs) bands (ev):
|
| 1372 |
+
|
| 1373 |
+
-3.4460 2.8159 7.6804 10.4013
|
| 1374 |
+
|
| 1375 |
+
occupation numbers
|
| 1376 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1377 |
+
|
| 1378 |
+
k =-0.2357-0.2357 0.7071 ( 606 PWs) bands (ev):
|
| 1379 |
+
|
| 1380 |
+
-0.7103 2.4097 3.9790 8.6687
|
| 1381 |
+
|
| 1382 |
+
occupation numbers
|
| 1383 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1384 |
+
|
| 1385 |
+
k =-0.1179-0.1179 0.5893 ( 603 PWs) bands (ev):
|
| 1386 |
+
|
| 1387 |
+
-1.5293 3.1245 5.7067 7.7132
|
| 1388 |
+
|
| 1389 |
+
occupation numbers
|
| 1390 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1391 |
+
|
| 1392 |
+
k =-0.5893 0.5893-0.1179 ( 603 PWs) bands (ev):
|
| 1393 |
+
|
| 1394 |
+
-1.5297 3.1272 5.7038 7.7135
|
| 1395 |
+
|
| 1396 |
+
occupation numbers
|
| 1397 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1398 |
+
|
| 1399 |
+
k =-0.4714 0.7071-0.2357 ( 598 PWs) bands (ev):
|
| 1400 |
+
|
| 1401 |
+
-3.1762 4.6597 6.0437 8.5522
|
| 1402 |
+
|
| 1403 |
+
occupation numbers
|
| 1404 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1405 |
+
|
| 1406 |
+
k =-0.3536 0.8250-0.3536 ( 596 PWs) bands (ev):
|
| 1407 |
+
|
| 1408 |
+
-3.4461 2.8162 7.6831 10.3974
|
| 1409 |
+
|
| 1410 |
+
occupation numbers
|
| 1411 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1412 |
+
|
| 1413 |
+
k =-0.9428 0.2357 0.2357 ( 606 PWs) bands (ev):
|
| 1414 |
+
|
| 1415 |
+
-2.3804 1.3376 8.3687 9.3871
|
| 1416 |
+
|
| 1417 |
+
occupation numbers
|
| 1418 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1419 |
+
|
| 1420 |
+
k =-0.8250 0.3536 0.1179 ( 608 PWs) bands (ev):
|
| 1421 |
+
|
| 1422 |
+
-0.5816 1.6363 5.5291 7.4304
|
| 1423 |
+
|
| 1424 |
+
occupation numbers
|
| 1425 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1426 |
+
|
| 1427 |
+
k =-0.7071 0.4714-0.0000 ( 600 PWs) bands (ev):
|
| 1428 |
+
|
| 1429 |
+
1.1234 1.1252 5.5451 5.5468
|
| 1430 |
+
|
| 1431 |
+
occupation numbers
|
| 1432 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1433 |
+
|
| 1434 |
+
k =-0.4714 0.4714-0.0000 ( 606 PWs) bands (ev):
|
| 1435 |
+
|
| 1436 |
+
-0.7103 2.4097 3.9790 8.6687
|
| 1437 |
+
|
| 1438 |
+
occupation numbers
|
| 1439 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1440 |
+
|
| 1441 |
+
k =-0.3536 0.5893-0.1179 ( 608 PWs) bands (ev):
|
| 1442 |
+
|
| 1443 |
+
-0.5803 1.6325 5.5343 7.4277
|
| 1444 |
+
|
| 1445 |
+
occupation numbers
|
| 1446 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1447 |
+
|
| 1448 |
+
k =-0.2357 0.7071-0.2357 ( 606 PWs) bands (ev):
|
| 1449 |
+
|
| 1450 |
+
-0.7110 2.4117 3.9797 8.6663
|
| 1451 |
+
|
| 1452 |
+
occupation numbers
|
| 1453 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1454 |
+
|
| 1455 |
+
k =-0.8250 0.1179 0.3536 ( 608 PWs) bands (ev):
|
| 1456 |
+
|
| 1457 |
+
-0.5818 1.6361 5.5322 7.4273
|
| 1458 |
+
|
| 1459 |
+
occupation numbers
|
| 1460 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1461 |
+
|
| 1462 |
+
k =-0.7071 0.2357 0.2357 ( 606 PWs) bands (ev):
|
| 1463 |
+
|
| 1464 |
+
-0.7110 2.4117 3.9797 8.6663
|
| 1465 |
+
|
| 1466 |
+
occupation numbers
|
| 1467 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1468 |
+
|
| 1469 |
+
k =-0.5893 0.3536 0.1179 ( 608 PWs) bands (ev):
|
| 1470 |
+
|
| 1471 |
+
-0.5803 1.6325 5.5343 7.4277
|
| 1472 |
+
|
| 1473 |
+
occupation numbers
|
| 1474 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1475 |
+
|
| 1476 |
+
k =-0.3536 0.3536 0.1179 ( 596 PWs) bands (ev):
|
| 1477 |
+
|
| 1478 |
+
-3.4458 2.8139 7.6831 10.4003
|
| 1479 |
+
|
| 1480 |
+
occupation numbers
|
| 1481 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1482 |
+
|
| 1483 |
+
k =-0.2357 0.4714 0.0000 ( 598 PWs) bands (ev):
|
| 1484 |
+
|
| 1485 |
+
-3.1761 4.6571 6.0438 8.5552
|
| 1486 |
+
|
| 1487 |
+
occupation numbers
|
| 1488 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1489 |
+
|
| 1490 |
+
k =-0.1179 0.5893-0.1179 ( 603 PWs) bands (ev):
|
| 1491 |
+
|
| 1492 |
+
-1.5296 3.1260 5.7071 7.7113
|
| 1493 |
+
|
| 1494 |
+
occupation numbers
|
| 1495 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1496 |
+
|
| 1497 |
+
k =-0.7071-0.0000 0.4714 ( 600 PWs) bands (ev):
|
| 1498 |
+
|
| 1499 |
+
1.1223 1.1262 5.5439 5.5481
|
| 1500 |
+
|
| 1501 |
+
occupation numbers
|
| 1502 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1503 |
+
|
| 1504 |
+
k =-0.5893 0.1179 0.3536 ( 608 PWs) bands (ev):
|
| 1505 |
+
|
| 1506 |
+
-0.5802 1.6326 5.5312 7.4308
|
| 1507 |
+
|
| 1508 |
+
occupation numbers
|
| 1509 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1510 |
+
|
| 1511 |
+
k =-0.4714 0.2357 0.2357 ( 606 PWs) bands (ev):
|
| 1512 |
+
|
| 1513 |
+
-2.3797 1.3349 8.3720 9.3860
|
| 1514 |
+
|
| 1515 |
+
occupation numbers
|
| 1516 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1517 |
+
|
| 1518 |
+
k = 0.3536-0.3536-0.3536 ( 610 PWs) bands (ev):
|
| 1519 |
+
|
| 1520 |
+
-2.3576 -0.0282 10.5527 10.5632
|
| 1521 |
+
|
| 1522 |
+
occupation numbers
|
| 1523 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1524 |
+
|
| 1525 |
+
k = 0.4714-0.2357-0.4714 ( 606 PWs) bands (ev):
|
| 1526 |
+
|
| 1527 |
+
-2.3798 1.3354 8.3653 9.3925
|
| 1528 |
+
|
| 1529 |
+
occupation numbers
|
| 1530 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1531 |
+
|
| 1532 |
+
k = 0.5893-0.1179-0.5893 ( 603 PWs) bands (ev):
|
| 1533 |
+
|
| 1534 |
+
-1.5297 3.1285 5.7005 7.7156
|
| 1535 |
+
|
| 1536 |
+
occupation numbers
|
| 1537 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1538 |
+
|
| 1539 |
+
k = 0.0000-0.7071 0.0000 ( 620 PWs) bands (ev):
|
| 1540 |
+
|
| 1541 |
+
0.5793 0.5823 7.0479 7.0515
|
| 1542 |
+
|
| 1543 |
+
occupation numbers
|
| 1544 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1545 |
+
|
| 1546 |
+
k = 0.1179-0.5893-0.1179 ( 603 PWs) bands (ev):
|
| 1547 |
+
|
| 1548 |
+
-1.5297 3.1285 5.7005 7.7156
|
| 1549 |
+
|
| 1550 |
+
occupation numbers
|
| 1551 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1552 |
+
|
| 1553 |
+
k = 0.2357-0.4714-0.2357 ( 606 PWs) bands (ev):
|
| 1554 |
+
|
| 1555 |
+
-2.3798 1.3354 8.3653 9.3925
|
| 1556 |
+
|
| 1557 |
+
occupation numbers
|
| 1558 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1559 |
+
|
| 1560 |
+
k = 0.4714-0.4714-0.2357 ( 606 PWs) bands (ev):
|
| 1561 |
+
|
| 1562 |
+
-2.3798 1.3352 8.3686 9.3893
|
| 1563 |
+
|
| 1564 |
+
occupation numbers
|
| 1565 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1566 |
+
|
| 1567 |
+
k = 0.5893-0.3536-0.3536 ( 596 PWs) bands (ev):
|
| 1568 |
+
|
| 1569 |
+
-3.4459 2.8141 7.6858 10.3964
|
| 1570 |
+
|
| 1571 |
+
occupation numbers
|
| 1572 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1573 |
+
|
| 1574 |
+
k = 0.7071-0.2357-0.4714 ( 598 PWs) bands (ev):
|
| 1575 |
+
|
| 1576 |
+
-3.1762 4.6597 6.0437 8.5522
|
| 1577 |
+
|
| 1578 |
+
occupation numbers
|
| 1579 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1580 |
+
|
| 1581 |
+
k = 0.1179-0.8250 0.1179 ( 603 PWs) bands (ev):
|
| 1582 |
+
|
| 1583 |
+
-1.5299 3.1287 5.7043 7.7116
|
| 1584 |
+
|
| 1585 |
+
occupation numbers
|
| 1586 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1587 |
+
|
| 1588 |
+
k = 0.2357-0.7071 0.0000 ( 600 PWs) bands (ev):
|
| 1589 |
+
|
| 1590 |
+
1.1225 1.1260 5.5440 5.5479
|
| 1591 |
+
|
| 1592 |
+
occupation numbers
|
| 1593 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1594 |
+
|
| 1595 |
+
k = 0.3536-0.5893-0.1179 ( 608 PWs) bands (ev):
|
| 1596 |
+
|
| 1597 |
+
-0.5801 1.6328 5.5281 7.4339
|
| 1598 |
+
|
| 1599 |
+
occupation numbers
|
| 1600 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1601 |
+
|
| 1602 |
+
k = 0.5893-0.5893-0.1179 ( 603 PWs) bands (ev):
|
| 1603 |
+
|
| 1604 |
+
-1.5297 3.1272 5.7038 7.7135
|
| 1605 |
+
|
| 1606 |
+
occupation numbers
|
| 1607 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1608 |
+
|
| 1609 |
+
k = 0.7071-0.4714-0.2357 ( 598 PWs) bands (ev):
|
| 1610 |
+
|
| 1611 |
+
-3.1762 4.6597 6.0437 8.5522
|
| 1612 |
+
|
| 1613 |
+
occupation numbers
|
| 1614 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1615 |
+
|
| 1616 |
+
k = 0.8250-0.3536-0.3536 ( 596 PWs) bands (ev):
|
| 1617 |
+
|
| 1618 |
+
-3.4461 2.8162 7.6831 10.3974
|
| 1619 |
+
|
| 1620 |
+
occupation numbers
|
| 1621 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1622 |
+
|
| 1623 |
+
k = 0.2357-0.9428 0.2357 ( 606 PWs) bands (ev):
|
| 1624 |
+
|
| 1625 |
+
-2.3804 1.3376 8.3687 9.3871
|
| 1626 |
+
|
| 1627 |
+
occupation numbers
|
| 1628 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1629 |
+
|
| 1630 |
+
k = 0.3536-0.8250 0.1179 ( 608 PWs) bands (ev):
|
| 1631 |
+
|
| 1632 |
+
-0.5816 1.6363 5.5291 7.4304
|
| 1633 |
+
|
| 1634 |
+
occupation numbers
|
| 1635 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1636 |
+
|
| 1637 |
+
k = 0.4714-0.7071-0.0000 ( 600 PWs) bands (ev):
|
| 1638 |
+
|
| 1639 |
+
1.1234 1.1252 5.5451 5.5468
|
| 1640 |
+
|
| 1641 |
+
occupation numbers
|
| 1642 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1643 |
+
|
| 1644 |
+
k = 0.0000 0.0000-0.7071 ( 620 PWs) bands (ev):
|
| 1645 |
+
|
| 1646 |
+
0.5808 0.5808 7.0497 7.0497
|
| 1647 |
+
|
| 1648 |
+
occupation numbers
|
| 1649 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1650 |
+
|
| 1651 |
+
k = 0.1179 0.1179-0.8250 ( 603 PWs) bands (ev):
|
| 1652 |
+
|
| 1653 |
+
-1.5300 3.1300 5.7010 7.7137
|
| 1654 |
+
|
| 1655 |
+
occupation numbers
|
| 1656 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1657 |
+
|
| 1658 |
+
k = 0.2357 0.2357-0.9428 ( 606 PWs) bands (ev):
|
| 1659 |
+
|
| 1660 |
+
-2.3804 1.3379 8.3653 9.3904
|
| 1661 |
+
|
| 1662 |
+
occupation numbers
|
| 1663 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1664 |
+
|
| 1665 |
+
k =-0.3536-0.3536-0.3536 ( 610 PWs) bands (ev):
|
| 1666 |
+
|
| 1667 |
+
-2.3590 -0.0252 10.5540 10.5601
|
| 1668 |
+
|
| 1669 |
+
occupation numbers
|
| 1670 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1671 |
+
|
| 1672 |
+
k =-0.2357-0.2357-0.4714 ( 606 PWs) bands (ev):
|
| 1673 |
+
|
| 1674 |
+
-2.3804 1.3379 8.3653 9.3904
|
| 1675 |
+
|
| 1676 |
+
occupation numbers
|
| 1677 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1678 |
+
|
| 1679 |
+
k =-0.1179-0.1179-0.5893 ( 603 PWs) bands (ev):
|
| 1680 |
+
|
| 1681 |
+
-1.5300 3.1300 5.7010 7.7137
|
| 1682 |
+
|
| 1683 |
+
occupation numbers
|
| 1684 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1685 |
+
|
| 1686 |
+
k = 0.1179-0.1179-0.5893 ( 603 PWs) bands (ev):
|
| 1687 |
+
|
| 1688 |
+
-1.5297 3.1272 5.7038 7.7135
|
| 1689 |
+
|
| 1690 |
+
occupation numbers
|
| 1691 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1692 |
+
|
| 1693 |
+
k = 0.2357 0.0000-0.7071 ( 600 PWs) bands (ev):
|
| 1694 |
+
|
| 1695 |
+
1.1234 1.1252 5.5451 5.5468
|
| 1696 |
+
|
| 1697 |
+
occupation numbers
|
| 1698 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1699 |
+
|
| 1700 |
+
k = 0.3536 0.1179-0.8250 ( 608 PWs) bands (ev):
|
| 1701 |
+
|
| 1702 |
+
-0.5816 1.6363 5.5291 7.4304
|
| 1703 |
+
|
| 1704 |
+
occupation numbers
|
| 1705 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1706 |
+
|
| 1707 |
+
k =-0.2357-0.4714-0.2357 ( 606 PWs) bands (ev):
|
| 1708 |
+
|
| 1709 |
+
-2.3804 1.3376 8.3687 9.3871
|
| 1710 |
+
|
| 1711 |
+
occupation numbers
|
| 1712 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1713 |
+
|
| 1714 |
+
k =-0.1179-0.3536-0.3536 ( 596 PWs) bands (ev):
|
| 1715 |
+
|
| 1716 |
+
-3.4461 2.8162 7.6831 10.3974
|
| 1717 |
+
|
| 1718 |
+
occupation numbers
|
| 1719 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1720 |
+
|
| 1721 |
+
k =-0.0000-0.2357-0.4714 ( 598 PWs) bands (ev):
|
| 1722 |
+
|
| 1723 |
+
-3.1762 4.6597 6.0437 8.5522
|
| 1724 |
+
|
| 1725 |
+
occupation numbers
|
| 1726 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1727 |
+
|
| 1728 |
+
k = 0.2357-0.2357-0.4714 ( 606 PWs) bands (ev):
|
| 1729 |
+
|
| 1730 |
+
-2.3798 1.3352 8.3686 9.3893
|
| 1731 |
+
|
| 1732 |
+
occupation numbers
|
| 1733 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1734 |
+
|
| 1735 |
+
k = 0.3536-0.1179-0.5893 ( 608 PWs) bands (ev):
|
| 1736 |
+
|
| 1737 |
+
-0.5801 1.6328 5.5281 7.4339
|
| 1738 |
+
|
| 1739 |
+
occupation numbers
|
| 1740 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1741 |
+
|
| 1742 |
+
k = 0.4714-0.0000-0.7071 ( 600 PWs) bands (ev):
|
| 1743 |
+
|
| 1744 |
+
1.1225 1.1260 5.5440 5.5479
|
| 1745 |
+
|
| 1746 |
+
occupation numbers
|
| 1747 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1748 |
+
|
| 1749 |
+
k =-0.1179-0.5893-0.1179 ( 603 PWs) bands (ev):
|
| 1750 |
+
|
| 1751 |
+
-1.5299 3.1287 5.7043 7.7116
|
| 1752 |
+
|
| 1753 |
+
occupation numbers
|
| 1754 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1755 |
+
|
| 1756 |
+
k = 0.0000-0.4714-0.2357 ( 598 PWs) bands (ev):
|
| 1757 |
+
|
| 1758 |
+
-3.1762 4.6597 6.0437 8.5522
|
| 1759 |
+
|
| 1760 |
+
occupation numbers
|
| 1761 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1762 |
+
|
| 1763 |
+
k = 0.1179-0.3536-0.3536 ( 596 PWs) bands (ev):
|
| 1764 |
+
|
| 1765 |
+
-3.4459 2.8141 7.6858 10.3964
|
| 1766 |
+
|
| 1767 |
+
occupation numbers
|
| 1768 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1769 |
+
|
| 1770 |
+
k = 0.2357-0.2357-0.2357 ( 601 PWs) bands (ev):
|
| 1771 |
+
|
| 1772 |
+
-5.1170 3.9808 11.0376 11.0482
|
| 1773 |
+
|
| 1774 |
+
occupation numbers
|
| 1775 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1776 |
+
|
| 1777 |
+
k = 0.3536-0.1179-0.3536 ( 596 PWs) bands (ev):
|
| 1778 |
+
|
| 1779 |
+
-3.4458 2.8136 7.6804 10.4041
|
| 1780 |
+
|
| 1781 |
+
occupation numbers
|
| 1782 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1783 |
+
|
| 1784 |
+
k = 0.4714-0.0000-0.4714 ( 606 PWs) bands (ev):
|
| 1785 |
+
|
| 1786 |
+
-0.7096 2.4078 3.9783 8.6711
|
| 1787 |
+
|
| 1788 |
+
occupation numbers
|
| 1789 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1790 |
+
|
| 1791 |
+
k =-0.1179-0.5893 0.1179 ( 603 PWs) bands (ev):
|
| 1792 |
+
|
| 1793 |
+
-1.5294 3.1257 5.7034 7.7154
|
| 1794 |
+
|
| 1795 |
+
occupation numbers
|
| 1796 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1797 |
+
|
| 1798 |
+
k = 0.0000-0.4714 0.0000 ( 612 PWs) bands (ev):
|
| 1799 |
+
|
| 1800 |
+
-4.1120 6.1718 8.0398 8.0439
|
| 1801 |
+
|
| 1802 |
+
occupation numbers
|
| 1803 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1804 |
+
|
| 1805 |
+
k = 0.1179-0.3536-0.1179 ( 606 PWs) bands (ev):
|
| 1806 |
+
|
| 1807 |
+
-5.3541 6.1316 9.5270 9.9296
|
| 1808 |
+
|
| 1809 |
+
occupation numbers
|
| 1810 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1811 |
+
|
| 1812 |
+
k = 0.3536-0.3536-0.1179 ( 596 PWs) bands (ev):
|
| 1813 |
+
|
| 1814 |
+
-3.4458 2.8139 7.6831 10.4003
|
| 1815 |
+
|
| 1816 |
+
occupation numbers
|
| 1817 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1818 |
+
|
| 1819 |
+
k = 0.4714-0.2357-0.2357 ( 606 PWs) bands (ev):
|
| 1820 |
+
|
| 1821 |
+
-2.3797 1.3349 8.3720 9.3860
|
| 1822 |
+
|
| 1823 |
+
occupation numbers
|
| 1824 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1825 |
+
|
| 1826 |
+
k = 0.5893-0.1179-0.3536 ( 608 PWs) bands (ev):
|
| 1827 |
+
|
| 1828 |
+
-0.5802 1.6326 5.5312 7.4308
|
| 1829 |
+
|
| 1830 |
+
occupation numbers
|
| 1831 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1832 |
+
|
| 1833 |
+
k = 0.0000-0.7071 0.2357 ( 600 PWs) bands (ev):
|
| 1834 |
+
|
| 1835 |
+
1.1223 1.1262 5.5439 5.5481
|
| 1836 |
+
|
| 1837 |
+
occupation numbers
|
| 1838 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1839 |
+
|
| 1840 |
+
k = 0.1179-0.5893 0.1179 ( 603 PWs) bands (ev):
|
| 1841 |
+
|
| 1842 |
+
-1.5296 3.1260 5.7071 7.7113
|
| 1843 |
+
|
| 1844 |
+
occupation numbers
|
| 1845 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1846 |
+
|
| 1847 |
+
k = 0.2357-0.4714-0.0000 ( 598 PWs) bands (ev):
|
| 1848 |
+
|
| 1849 |
+
-3.1761 4.6571 6.0438 8.5552
|
| 1850 |
+
|
| 1851 |
+
occupation numbers
|
| 1852 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1853 |
+
|
| 1854 |
+
k = 0.4714-0.4714-0.0000 ( 606 PWs) bands (ev):
|
| 1855 |
+
|
| 1856 |
+
-0.7103 2.4097 3.9790 8.6687
|
| 1857 |
+
|
| 1858 |
+
occupation numbers
|
| 1859 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1860 |
+
|
| 1861 |
+
k = 0.5893-0.3536-0.1179 ( 608 PWs) bands (ev):
|
| 1862 |
+
|
| 1863 |
+
-0.5803 1.6325 5.5343 7.4277
|
| 1864 |
+
|
| 1865 |
+
occupation numbers
|
| 1866 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1867 |
+
|
| 1868 |
+
k = 0.7071-0.2357-0.2357 ( 606 PWs) bands (ev):
|
| 1869 |
+
|
| 1870 |
+
-0.7110 2.4117 3.9797 8.6663
|
| 1871 |
+
|
| 1872 |
+
occupation numbers
|
| 1873 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1874 |
+
|
| 1875 |
+
k = 0.1179-0.8250 0.3536 ( 608 PWs) bands (ev):
|
| 1876 |
+
|
| 1877 |
+
-0.5818 1.6361 5.5322 7.4273
|
| 1878 |
+
|
| 1879 |
+
occupation numbers
|
| 1880 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1881 |
+
|
| 1882 |
+
k = 0.2357-0.7071 0.2357 ( 606 PWs) bands (ev):
|
| 1883 |
+
|
| 1884 |
+
-0.7110 2.4117 3.9797 8.6663
|
| 1885 |
+
|
| 1886 |
+
occupation numbers
|
| 1887 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1888 |
+
|
| 1889 |
+
k = 0.3536-0.5893 0.1179 ( 608 PWs) bands (ev):
|
| 1890 |
+
|
| 1891 |
+
-0.5803 1.6325 5.5343 7.4277
|
| 1892 |
+
|
| 1893 |
+
occupation numbers
|
| 1894 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1895 |
+
|
| 1896 |
+
k =-0.1179 0.1179-0.5893 ( 603 PWs) bands (ev):
|
| 1897 |
+
|
| 1898 |
+
-1.5297 3.1272 5.7038 7.7135
|
| 1899 |
+
|
| 1900 |
+
occupation numbers
|
| 1901 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1902 |
+
|
| 1903 |
+
k = 0.0000 0.2357-0.7071 ( 600 PWs) bands (ev):
|
| 1904 |
+
|
| 1905 |
+
1.1234 1.1252 5.5451 5.5468
|
| 1906 |
+
|
| 1907 |
+
occupation numbers
|
| 1908 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1909 |
+
|
| 1910 |
+
k = 0.1179 0.3536-0.8250 ( 608 PWs) bands (ev):
|
| 1911 |
+
|
| 1912 |
+
-0.5816 1.6363 5.5291 7.4304
|
| 1913 |
+
|
| 1914 |
+
occupation numbers
|
| 1915 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1916 |
+
|
| 1917 |
+
k =-0.4714-0.2357-0.2357 ( 606 PWs) bands (ev):
|
| 1918 |
+
|
| 1919 |
+
-2.3804 1.3376 8.3687 9.3871
|
| 1920 |
+
|
| 1921 |
+
occupation numbers
|
| 1922 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1923 |
+
|
| 1924 |
+
k =-0.3536-0.1179-0.3536 ( 596 PWs) bands (ev):
|
| 1925 |
+
|
| 1926 |
+
-3.4461 2.8162 7.6831 10.3974
|
| 1927 |
+
|
| 1928 |
+
occupation numbers
|
| 1929 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1930 |
+
|
| 1931 |
+
k =-0.2357-0.0000-0.4714 ( 598 PWs) bands (ev):
|
| 1932 |
+
|
| 1933 |
+
-3.1762 4.6597 6.0437 8.5522
|
| 1934 |
+
|
| 1935 |
+
occupation numbers
|
| 1936 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1937 |
+
|
| 1938 |
+
k = 0.0000 0.0000-0.4714 ( 612 PWs) bands (ev):
|
| 1939 |
+
|
| 1940 |
+
-4.1120 6.1718 8.0419 8.0419
|
| 1941 |
+
|
| 1942 |
+
occupation numbers
|
| 1943 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1944 |
+
|
| 1945 |
+
k = 0.1179 0.1179-0.5893 ( 603 PWs) bands (ev):
|
| 1946 |
+
|
| 1947 |
+
-1.5293 3.1245 5.7067 7.7132
|
| 1948 |
+
|
| 1949 |
+
occupation numbers
|
| 1950 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1951 |
+
|
| 1952 |
+
k = 0.2357 0.2357-0.7071 ( 606 PWs) bands (ev):
|
| 1953 |
+
|
| 1954 |
+
-0.7103 2.4097 3.9790 8.6687
|
| 1955 |
+
|
| 1956 |
+
occupation numbers
|
| 1957 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1958 |
+
|
| 1959 |
+
k =-0.3536-0.3536-0.1179 ( 596 PWs) bands (ev):
|
| 1960 |
+
|
| 1961 |
+
-3.4460 2.8159 7.6804 10.4013
|
| 1962 |
+
|
| 1963 |
+
occupation numbers
|
| 1964 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1965 |
+
|
| 1966 |
+
k =-0.2357-0.2357-0.2357 ( 601 PWs) bands (ev):
|
| 1967 |
+
|
| 1968 |
+
-5.1171 3.9829 11.0386 11.0447
|
| 1969 |
+
|
| 1970 |
+
occupation numbers
|
| 1971 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1972 |
+
|
| 1973 |
+
k =-0.1179-0.1179-0.3536 ( 606 PWs) bands (ev):
|
| 1974 |
+
|
| 1975 |
+
-5.3541 6.1341 9.5248 9.9290
|
| 1976 |
+
|
| 1977 |
+
occupation numbers
|
| 1978 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1979 |
+
|
| 1980 |
+
k = 0.1179-0.1179-0.3536 ( 606 PWs) bands (ev):
|
| 1981 |
+
|
| 1982 |
+
-5.3541 6.1309 9.5240 9.9339
|
| 1983 |
+
|
| 1984 |
+
occupation numbers
|
| 1985 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1986 |
+
|
| 1987 |
+
k = 0.2357-0.0000-0.4714 ( 598 PWs) bands (ev):
|
| 1988 |
+
|
| 1989 |
+
-3.1760 4.6546 6.0439 8.5581
|
| 1990 |
+
|
| 1991 |
+
occupation numbers
|
| 1992 |
+
1.0000 1.0000 1.0000 1.0000
|
| 1993 |
+
|
| 1994 |
+
k = 0.3536 0.1179-0.5893 ( 608 PWs) bands (ev):
|
| 1995 |
+
|
| 1996 |
+
-0.5788 1.6290 5.5333 7.4311
|
| 1997 |
+
|
| 1998 |
+
occupation numbers
|
| 1999 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2000 |
+
|
| 2001 |
+
k =-0.2357-0.4714 0.0000 ( 598 PWs) bands (ev):
|
| 2002 |
+
|
| 2003 |
+
-3.1761 4.6571 6.0438 8.5552
|
| 2004 |
+
|
| 2005 |
+
occupation numbers
|
| 2006 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2007 |
+
|
| 2008 |
+
k =-0.1179-0.3536-0.1179 ( 606 PWs) bands (ev):
|
| 2009 |
+
|
| 2010 |
+
-5.3541 6.1333 9.5218 9.9332
|
| 2011 |
+
|
| 2012 |
+
occupation numbers
|
| 2013 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2014 |
+
|
| 2015 |
+
k = 0.0000-0.2357-0.2357 ( 596 PWs) bands (ev):
|
| 2016 |
+
|
| 2017 |
+
-6.1030 7.6641 8.5524 11.9865
|
| 2018 |
+
|
| 2019 |
+
occupation numbers
|
| 2020 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2021 |
+
|
| 2022 |
+
k = 0.1179-0.1179-0.1179 ( 585 PWs) bands (ev):
|
| 2023 |
+
|
| 2024 |
+
-7.3648 9.6105 12.3420 12.3533
|
| 2025 |
+
|
| 2026 |
+
occupation numbers
|
| 2027 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2028 |
+
|
| 2029 |
+
k = 0.2357 0.0000-0.2357 ( 596 PWs) bands (ev):
|
| 2030 |
+
|
| 2031 |
+
-6.1030 7.6576 8.5531 11.9953
|
| 2032 |
+
|
| 2033 |
+
occupation numbers
|
| 2034 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2035 |
+
|
| 2036 |
+
k = 0.3536 0.1179-0.3536 ( 596 PWs) bands (ev):
|
| 2037 |
+
|
| 2038 |
+
-3.4456 2.8115 7.6831 10.4031
|
| 2039 |
+
|
| 2040 |
+
occupation numbers
|
| 2041 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2042 |
+
|
| 2043 |
+
k =-0.2357-0.4714 0.2357 ( 606 PWs) bands (ev):
|
| 2044 |
+
|
| 2045 |
+
-2.3791 1.3327 8.3686 9.3914
|
| 2046 |
+
|
| 2047 |
+
occupation numbers
|
| 2048 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2049 |
+
|
| 2050 |
+
k =-0.1179-0.3536 0.1179 ( 606 PWs) bands (ev):
|
| 2051 |
+
|
| 2052 |
+
-5.3541 6.1284 9.5262 9.9345
|
| 2053 |
+
|
| 2054 |
+
occupation numbers
|
| 2055 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2056 |
+
|
| 2057 |
+
k = 0.0000-0.2357 0.0000 ( 584 PWs) bands (ev):
|
| 2058 |
+
|
| 2059 |
+
-7.1100 10.7932 10.7993 11.1284
|
| 2060 |
+
|
| 2061 |
+
occupation numbers
|
| 2062 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2063 |
+
|
| 2064 |
+
k = 0.2357-0.2357 0.0000 ( 596 PWs) bands (ev):
|
| 2065 |
+
|
| 2066 |
+
-6.1030 7.6608 8.5528 11.9909
|
| 2067 |
+
|
| 2068 |
+
occupation numbers
|
| 2069 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2070 |
+
|
| 2071 |
+
k = 0.3536-0.1179-0.1179 ( 606 PWs) bands (ev):
|
| 2072 |
+
|
| 2073 |
+
-5.3541 6.1301 9.5210 9.9381
|
| 2074 |
+
|
| 2075 |
+
occupation numbers
|
| 2076 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2077 |
+
|
| 2078 |
+
k = 0.4714 0.0000-0.2357 ( 598 PWs) bands (ev):
|
| 2079 |
+
|
| 2080 |
+
-3.1760 4.6546 6.0439 8.5581
|
| 2081 |
+
|
| 2082 |
+
occupation numbers
|
| 2083 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2084 |
+
|
| 2085 |
+
k =-0.1179-0.5893 0.3536 ( 608 PWs) bands (ev):
|
| 2086 |
+
|
| 2087 |
+
-0.5787 1.6291 5.5302 7.4342
|
| 2088 |
+
|
| 2089 |
+
occupation numbers
|
| 2090 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2091 |
+
|
| 2092 |
+
k =-0.0000-0.4714 0.2357 ( 598 PWs) bands (ev):
|
| 2093 |
+
|
| 2094 |
+
-3.1760 4.6546 6.0439 8.5581
|
| 2095 |
+
|
| 2096 |
+
occupation numbers
|
| 2097 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2098 |
+
|
| 2099 |
+
k = 0.1179-0.3536 0.1179 ( 606 PWs) bands (ev):
|
| 2100 |
+
|
| 2101 |
+
-5.3541 6.1301 9.5210 9.9381
|
| 2102 |
+
|
| 2103 |
+
occupation numbers
|
| 2104 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2105 |
+
|
| 2106 |
+
k = 0.3536-0.3536 0.1179 ( 596 PWs) bands (ev):
|
| 2107 |
+
|
| 2108 |
+
-3.4458 2.8139 7.6831 10.4003
|
| 2109 |
+
|
| 2110 |
+
occupation numbers
|
| 2111 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2112 |
+
|
| 2113 |
+
k = 0.4714-0.2357 0.0000 ( 598 PWs) bands (ev):
|
| 2114 |
+
|
| 2115 |
+
-3.1761 4.6571 6.0438 8.5552
|
| 2116 |
+
|
| 2117 |
+
occupation numbers
|
| 2118 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2119 |
+
|
| 2120 |
+
k = 0.5893-0.1179-0.1179 ( 603 PWs) bands (ev):
|
| 2121 |
+
|
| 2122 |
+
-1.5296 3.1260 5.7071 7.7113
|
| 2123 |
+
|
| 2124 |
+
occupation numbers
|
| 2125 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2126 |
+
|
| 2127 |
+
k =-0.0000-0.7071 0.4714 ( 600 PWs) bands (ev):
|
| 2128 |
+
|
| 2129 |
+
1.1223 1.1262 5.5439 5.5481
|
| 2130 |
+
|
| 2131 |
+
occupation numbers
|
| 2132 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2133 |
+
|
| 2134 |
+
k = 0.1179-0.5893 0.3536 ( 608 PWs) bands (ev):
|
| 2135 |
+
|
| 2136 |
+
-0.5802 1.6326 5.5312 7.4308
|
| 2137 |
+
|
| 2138 |
+
occupation numbers
|
| 2139 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2140 |
+
|
| 2141 |
+
k = 0.2357-0.4714 0.2357 ( 606 PWs) bands (ev):
|
| 2142 |
+
|
| 2143 |
+
-2.3797 1.3349 8.3720 9.3860
|
| 2144 |
+
|
| 2145 |
+
occupation numbers
|
| 2146 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2147 |
+
|
| 2148 |
+
k =-0.2357 0.2357-0.4714 ( 606 PWs) bands (ev):
|
| 2149 |
+
|
| 2150 |
+
-2.3798 1.3352 8.3686 9.3893
|
| 2151 |
+
|
| 2152 |
+
occupation numbers
|
| 2153 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2154 |
+
|
| 2155 |
+
k =-0.1179 0.3536-0.5893 ( 608 PWs) bands (ev):
|
| 2156 |
+
|
| 2157 |
+
-0.5801 1.6328 5.5281 7.4339
|
| 2158 |
+
|
| 2159 |
+
occupation numbers
|
| 2160 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2161 |
+
|
| 2162 |
+
k =-0.0000 0.4714-0.7071 ( 600 PWs) bands (ev):
|
| 2163 |
+
|
| 2164 |
+
1.1225 1.1260 5.5440 5.5479
|
| 2165 |
+
|
| 2166 |
+
occupation numbers
|
| 2167 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2168 |
+
|
| 2169 |
+
k =-0.5893-0.1179-0.1179 ( 603 PWs) bands (ev):
|
| 2170 |
+
|
| 2171 |
+
-1.5299 3.1287 5.7043 7.7116
|
| 2172 |
+
|
| 2173 |
+
occupation numbers
|
| 2174 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2175 |
+
|
| 2176 |
+
k =-0.4714 0.0000-0.2357 ( 598 PWs) bands (ev):
|
| 2177 |
+
|
| 2178 |
+
-3.1762 4.6597 6.0437 8.5522
|
| 2179 |
+
|
| 2180 |
+
occupation numbers
|
| 2181 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2182 |
+
|
| 2183 |
+
k =-0.3536 0.1179-0.3536 ( 596 PWs) bands (ev):
|
| 2184 |
+
|
| 2185 |
+
-3.4459 2.8141 7.6858 10.3964
|
| 2186 |
+
|
| 2187 |
+
occupation numbers
|
| 2188 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2189 |
+
|
| 2190 |
+
k =-0.1179 0.1179-0.3536 ( 606 PWs) bands (ev):
|
| 2191 |
+
|
| 2192 |
+
-5.3541 6.1309 9.5240 9.9339
|
| 2193 |
+
|
| 2194 |
+
occupation numbers
|
| 2195 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2196 |
+
|
| 2197 |
+
k =-0.0000 0.2357-0.4714 ( 598 PWs) bands (ev):
|
| 2198 |
+
|
| 2199 |
+
-3.1760 4.6546 6.0439 8.5581
|
| 2200 |
+
|
| 2201 |
+
occupation numbers
|
| 2202 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2203 |
+
|
| 2204 |
+
k = 0.1179 0.3536-0.5893 ( 608 PWs) bands (ev):
|
| 2205 |
+
|
| 2206 |
+
-0.5788 1.6290 5.5333 7.4311
|
| 2207 |
+
|
| 2208 |
+
occupation numbers
|
| 2209 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2210 |
+
|
| 2211 |
+
k =-0.4714-0.2357 0.0000 ( 598 PWs) bands (ev):
|
| 2212 |
+
|
| 2213 |
+
-3.1761 4.6571 6.0438 8.5552
|
| 2214 |
+
|
| 2215 |
+
occupation numbers
|
| 2216 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2217 |
+
|
| 2218 |
+
k =-0.3536-0.1179-0.1179 ( 606 PWs) bands (ev):
|
| 2219 |
+
|
| 2220 |
+
-5.3541 6.1333 9.5218 9.9332
|
| 2221 |
+
|
| 2222 |
+
occupation numbers
|
| 2223 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2224 |
+
|
| 2225 |
+
k =-0.2357 0.0000-0.2357 ( 596 PWs) bands (ev):
|
| 2226 |
+
|
| 2227 |
+
-6.1030 7.6641 8.5524 11.9865
|
| 2228 |
+
|
| 2229 |
+
occupation numbers
|
| 2230 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2231 |
+
|
| 2232 |
+
k = 0.0000 0.0000-0.2357 ( 584 PWs) bands (ev):
|
| 2233 |
+
|
| 2234 |
+
-7.1100 10.7961 10.7963 11.1285
|
| 2235 |
+
|
| 2236 |
+
occupation numbers
|
| 2237 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2238 |
+
|
| 2239 |
+
k = 0.1179 0.1179-0.3536 ( 606 PWs) bands (ev):
|
| 2240 |
+
|
| 2241 |
+
-5.3541 6.1277 9.5232 9.9387
|
| 2242 |
+
|
| 2243 |
+
occupation numbers
|
| 2244 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2245 |
+
|
| 2246 |
+
k = 0.2357 0.2357-0.4714 ( 606 PWs) bands (ev):
|
| 2247 |
+
|
| 2248 |
+
-2.3791 1.3325 8.3720 9.3881
|
| 2249 |
+
|
| 2250 |
+
occupation numbers
|
| 2251 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2252 |
+
|
| 2253 |
+
k =-0.3536-0.3536 0.1179 ( 596 PWs) bands (ev):
|
| 2254 |
+
|
| 2255 |
+
-3.4457 2.8118 7.6858 10.3993
|
| 2256 |
+
|
| 2257 |
+
occupation numbers
|
| 2258 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2259 |
+
|
| 2260 |
+
k =-0.2357-0.2357 0.0000 ( 596 PWs) bands (ev):
|
| 2261 |
+
|
| 2262 |
+
-6.1030 7.6608 8.5528 11.9909
|
| 2263 |
+
|
| 2264 |
+
occupation numbers
|
| 2265 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2266 |
+
|
| 2267 |
+
k =-0.1179-0.1179-0.1179 ( 585 PWs) bands (ev):
|
| 2268 |
+
|
| 2269 |
+
-7.3648 9.6141 12.3420 12.3486
|
| 2270 |
+
|
| 2271 |
+
occupation numbers
|
| 2272 |
+
1.0000 1.0000 1.0000 1.0000
|
| 2273 |
+
|
| 2274 |
+
highest occupied level (ev): 13.3728
|
| 2275 |
+
|
| 2276 |
+
! total energy = -24.06809597 Ry
|
| 2277 |
+
estimated scf accuracy < 2.5E-14 Ry
|
| 2278 |
+
|
| 2279 |
+
The total energy is the sum of the following terms:
|
| 2280 |
+
one-electron contribution = 8.25150439 Ry
|
| 2281 |
+
hartree contribution = 1.93107051 Ry
|
| 2282 |
+
xc contribution = -8.67784739 Ry
|
| 2283 |
+
ewald contribution = -25.57282348 Ry
|
| 2284 |
+
|
| 2285 |
+
convergence has been achieved in 11 iterations
|
| 2286 |
+
|
| 2287 |
+
Forces acting on atoms (cartesian axes, Ry/au):
|
| 2288 |
+
|
| 2289 |
+
atom 1 type 1 force = 0.00053393 0.00053393 -0.00000065
|
| 2290 |
+
atom 2 type 1 force = -0.00053393 -0.00053393 0.00000065
|
| 2291 |
+
The non-local contrib. to forces
|
| 2292 |
+
atom 1 type 1 force = 0.00034714 0.00034714 -0.00000034
|
| 2293 |
+
atom 2 type 1 force = -0.00034713 -0.00034713 0.00000036
|
| 2294 |
+
The ionic contribution to forces
|
| 2295 |
+
atom 1 type 1 force = 0.00123788 0.00123788 -0.00000238
|
| 2296 |
+
atom 2 type 1 force = -0.00123788 -0.00123788 0.00000238
|
| 2297 |
+
The local contribution to forces
|
| 2298 |
+
atom 1 type 1 force = -0.00102609 -0.00102609 0.00000204
|
| 2299 |
+
atom 2 type 1 force = 0.00102609 0.00102609 -0.00000205
|
| 2300 |
+
The core correction contribution to forces
|
| 2301 |
+
atom 1 type 1 force = -0.00002499 -0.00002499 0.00000004
|
| 2302 |
+
atom 2 type 1 force = 0.00002499 0.00002499 -0.00000004
|
| 2303 |
+
The Hubbard contrib. to forces
|
| 2304 |
+
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
| 2305 |
+
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
| 2306 |
+
The SCF correction term to forces
|
| 2307 |
+
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000001
|
| 2308 |
+
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
| 2309 |
+
|
| 2310 |
+
Total force = 0.001068 Total SCF correction = 0.000000
|
| 2311 |
+
|
| 2312 |
+
Writing all to output data dir ./tmp/scf.save/
|
| 2313 |
+
|
| 2314 |
+
init_run : 0.10s CPU 0.15s WALL ( 1 calls)
|
| 2315 |
+
electrons : 2.03s CPU 3.13s WALL ( 1 calls)
|
| 2316 |
+
forces : 0.01s CPU 0.02s WALL ( 1 calls)
|
| 2317 |
+
|
| 2318 |
+
Called by init_run:
|
| 2319 |
+
wfcinit : 0.09s CPU 0.14s WALL ( 1 calls)
|
| 2320 |
+
wfcinit:atom : 0.00s CPU 0.00s WALL ( 216 calls)
|
| 2321 |
+
wfcinit:wfcr : 0.08s CPU 0.13s WALL ( 216 calls)
|
| 2322 |
+
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
| 2323 |
+
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
| 2324 |
+
|
| 2325 |
+
Called by electrons:
|
| 2326 |
+
c_bands : 1.81s CPU 2.80s WALL ( 11 calls)
|
| 2327 |
+
sum_band : 0.21s CPU 0.32s WALL ( 11 calls)
|
| 2328 |
+
v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls)
|
| 2329 |
+
v_h : 0.00s CPU 0.00s WALL ( 12 calls)
|
| 2330 |
+
v_xc : 0.01s CPU 0.01s WALL ( 13 calls)
|
| 2331 |
+
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
|
| 2332 |
+
|
| 2333 |
+
Called by c_bands:
|
| 2334 |
+
init_us_2 : 0.04s CPU 0.07s WALL ( 5184 calls)
|
| 2335 |
+
init_us_2:cp : 0.03s CPU 0.05s WALL ( 5184 calls)
|
| 2336 |
+
cegterg : 1.72s CPU 2.66s WALL ( 2376 calls)
|
| 2337 |
+
|
| 2338 |
+
Called by sum_band:
|
| 2339 |
+
sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
|
| 2340 |
+
sum_band:loo : 0.21s CPU 0.32s WALL ( 11 calls)
|
| 2341 |
+
sum_band:buf : 0.00s CPU 0.01s WALL ( 2376 calls)
|
| 2342 |
+
sum_band:ini : 0.03s CPU 0.04s WALL ( 2376 calls)
|
| 2343 |
+
|
| 2344 |
+
Called by *egterg:
|
| 2345 |
+
cdiaghg : 0.13s CPU 0.20s WALL ( 9159 calls)
|
| 2346 |
+
cegterg:over : 0.08s CPU 0.12s WALL ( 6783 calls)
|
| 2347 |
+
cegterg:upda : 0.02s CPU 0.03s WALL ( 6783 calls)
|
| 2348 |
+
cegterg:last : 0.02s CPU 0.03s WALL ( 6030 calls)
|
| 2349 |
+
h_psi : 1.36s CPU 2.11s WALL ( 9375 calls)
|
| 2350 |
+
g_psi : 0.01s CPU 0.02s WALL ( 6783 calls)
|
| 2351 |
+
|
| 2352 |
+
Called by h_psi:
|
| 2353 |
+
h_psi:calbec : 0.09s CPU 0.14s WALL ( 9375 calls)
|
| 2354 |
+
vloc_psi : 1.16s CPU 1.79s WALL ( 9375 calls)
|
| 2355 |
+
add_vuspsi : 0.04s CPU 0.05s WALL ( 9375 calls)
|
| 2356 |
+
|
| 2357 |
+
General routines
|
| 2358 |
+
calbec : 0.07s CPU 0.11s WALL ( 10239 calls)
|
| 2359 |
+
fft : 0.01s CPU 0.01s WALL ( 130 calls)
|
| 2360 |
+
ffts : 0.00s CPU 0.00s WALL ( 11 calls)
|
| 2361 |
+
fftw : 1.15s CPU 1.78s WALL ( 73844 calls)
|
| 2362 |
+
|
| 2363 |
+
Parallel routines
|
| 2364 |
+
|
| 2365 |
+
PWSCF : 2.17s CPU 3.37s WALL
|
| 2366 |
+
|
| 2367 |
+
|
| 2368 |
+
This run was terminated on: 20:38:53 19Feb2026
|
| 2369 |
+
|
| 2370 |
+
=------------------------------------------------------------------------------=
|
| 2371 |
+
JOB DONE.
|
| 2372 |
+
=------------------------------------------------------------------------------=
|
3_epc/displacements/group_6/tmp/VSC
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:85e8758ff7486a05d9963079ceb1501181e22a9922bfadfec1393f3e7e906ab8
|
| 3 |
+
size 138152
|
3_epc/displacements/group_6/tmp/scf.save/C.upf
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
3_epc/displacements/group_6/tmp/scf.save/charge-density.dat
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:385091a95b0b4a74933f76a5575618d6a41bc3f832589ac086659061d8eeb91f
|
| 3 |
+
size 137568
|
3_epc/displacements/group_6/tmp/scf.save/data-file-schema-scf.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
3_epc/displacements/group_6/tmp/scf.save/data-file-schema.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
3_epc/displacements/group_6/tmp/scf.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/__init__.cpython-312.pyc
ADDED
|
Binary file (925 Bytes). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/data.cpython-312.pyc
ADDED
|
Binary file (12.2 kB). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/graph.cpython-312.pyc
ADDED
|
Binary file (71.1 kB). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/kernel.cpython-312.pyc
ADDED
|
Binary file (61.3 kB). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/model.cpython-312.pyc
ADDED
|
Binary file (38.4 kB). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/rotate.cpython-312.pyc
ADDED
|
Binary file (18.7 kB). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/__pycache__/utils.cpython-312.pyc
ADDED
|
Binary file (13.3 kB). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__init__.py
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
from .representations import SphericalHarmonics
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc
ADDED
|
Binary file (228 Bytes). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc
ADDED
|
Binary file (8.14 kB). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
The code in this folder was obtained from "https://github.com/mariogeiger/se3cnn/", which has the following license:
|
| 2 |
+
|
| 3 |
+
|
| 4 |
+
MIT License
|
| 5 |
+
|
| 6 |
+
Copyright (c) 2019 Mario Geiger
|
| 7 |
+
|
| 8 |
+
Permission is hereby granted, free of charge, to any person obtaining a copy
|
| 9 |
+
of this software and associated documentation files (the "Software"), to deal
|
| 10 |
+
in the Software without restriction, including without limitation the rights
|
| 11 |
+
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
|
| 12 |
+
copies of the Software, and to permit persons to whom the Software is
|
| 13 |
+
furnished to do so, subject to the following conditions:
|
| 14 |
+
|
| 15 |
+
The above copyright notice and this permission notice shall be included in all
|
| 16 |
+
copies or substantial portions of the Software.
|
| 17 |
+
|
| 18 |
+
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
|
| 19 |
+
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
|
| 20 |
+
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
|
| 21 |
+
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
|
| 22 |
+
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
|
| 23 |
+
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
|
| 24 |
+
SOFTWARE.
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py
ADDED
|
@@ -0,0 +1,204 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
import torch
|
| 2 |
+
import numpy as np
|
| 3 |
+
|
| 4 |
+
|
| 5 |
+
def semifactorial(x):
|
| 6 |
+
"""Compute the semifactorial function x!!.
|
| 7 |
+
|
| 8 |
+
x!! = x * (x-2) * (x-4) *...
|
| 9 |
+
|
| 10 |
+
Args:
|
| 11 |
+
x: positive int
|
| 12 |
+
Returns:
|
| 13 |
+
float for x!!
|
| 14 |
+
"""
|
| 15 |
+
y = 1.
|
| 16 |
+
for n in range(x, 1, -2):
|
| 17 |
+
y *= n
|
| 18 |
+
return y
|
| 19 |
+
|
| 20 |
+
|
| 21 |
+
def pochhammer(x, k):
|
| 22 |
+
"""Compute the pochhammer symbol (x)_k.
|
| 23 |
+
|
| 24 |
+
(x)_k = x * (x+1) * (x+2) *...* (x+k-1)
|
| 25 |
+
|
| 26 |
+
Args:
|
| 27 |
+
x: positive int
|
| 28 |
+
Returns:
|
| 29 |
+
float for (x)_k
|
| 30 |
+
"""
|
| 31 |
+
xf = float(x)
|
| 32 |
+
for n in range(x+1, x+k):
|
| 33 |
+
xf *= n
|
| 34 |
+
return xf
|
| 35 |
+
|
| 36 |
+
def lpmv(l, m, x):
|
| 37 |
+
"""Associated Legendre function including Condon-Shortley phase.
|
| 38 |
+
|
| 39 |
+
Args:
|
| 40 |
+
m: int order
|
| 41 |
+
l: int degree
|
| 42 |
+
x: float argument tensor
|
| 43 |
+
Returns:
|
| 44 |
+
tensor of x-shape
|
| 45 |
+
"""
|
| 46 |
+
m_abs = abs(m)
|
| 47 |
+
if m_abs > l:
|
| 48 |
+
return torch.zeros_like(x)
|
| 49 |
+
|
| 50 |
+
# Compute P_m^m
|
| 51 |
+
yold = ((-1)**m_abs * semifactorial(2*m_abs-1)) * torch.pow(1-x*x, m_abs/2)
|
| 52 |
+
|
| 53 |
+
# Compute P_{m+1}^m
|
| 54 |
+
if m_abs != l:
|
| 55 |
+
y = x * (2*m_abs+1) * yold
|
| 56 |
+
else:
|
| 57 |
+
y = yold
|
| 58 |
+
|
| 59 |
+
# Compute P_{l}^m from recursion in P_{l-1}^m and P_{l-2}^m
|
| 60 |
+
for i in range(m_abs+2, l+1):
|
| 61 |
+
tmp = y
|
| 62 |
+
# Inplace speedup
|
| 63 |
+
y = ((2*i-1) / (i-m_abs)) * x * y
|
| 64 |
+
y -= ((i+m_abs-1)/(i-m_abs)) * yold
|
| 65 |
+
yold = tmp
|
| 66 |
+
|
| 67 |
+
if m < 0:
|
| 68 |
+
y *= ((-1)**m / pochhammer(l+m+1, -2*m))
|
| 69 |
+
|
| 70 |
+
return y
|
| 71 |
+
|
| 72 |
+
def tesseral_harmonics(l, m, theta=0., phi=0.):
|
| 73 |
+
"""Tesseral spherical harmonic with Condon-Shortley phase.
|
| 74 |
+
|
| 75 |
+
The Tesseral spherical harmonics are also known as the real spherical
|
| 76 |
+
harmonics.
|
| 77 |
+
|
| 78 |
+
Args:
|
| 79 |
+
l: int for degree
|
| 80 |
+
m: int for order, where -l <= m < l
|
| 81 |
+
theta: collatitude or polar angle
|
| 82 |
+
phi: longitude or azimuth
|
| 83 |
+
Returns:
|
| 84 |
+
tensor of shape theta
|
| 85 |
+
"""
|
| 86 |
+
assert abs(m) <= l, "absolute value of order m must be <= degree l"
|
| 87 |
+
|
| 88 |
+
N = np.sqrt((2*l+1) / (4*np.pi))
|
| 89 |
+
leg = lpmv(l, abs(m), torch.cos(theta))
|
| 90 |
+
if m == 0:
|
| 91 |
+
return N*leg
|
| 92 |
+
elif m > 0:
|
| 93 |
+
Y = torch.cos(m*phi) * leg
|
| 94 |
+
else:
|
| 95 |
+
Y = torch.sin(abs(m)*phi) * leg
|
| 96 |
+
N *= np.sqrt(2. / pochhammer(l-abs(m)+1, 2*abs(m)))
|
| 97 |
+
Y *= N
|
| 98 |
+
return Y
|
| 99 |
+
|
| 100 |
+
class SphericalHarmonics(object):
|
| 101 |
+
def __init__(self):
|
| 102 |
+
self.leg = {}
|
| 103 |
+
|
| 104 |
+
def clear(self):
|
| 105 |
+
self.leg = {}
|
| 106 |
+
|
| 107 |
+
def negative_lpmv(self, l, m, y):
|
| 108 |
+
"""Compute negative order coefficients"""
|
| 109 |
+
if m < 0:
|
| 110 |
+
y *= ((-1)**m / pochhammer(l+m+1, -2*m))
|
| 111 |
+
return y
|
| 112 |
+
|
| 113 |
+
def lpmv(self, l, m, x):
|
| 114 |
+
"""Associated Legendre function including Condon-Shortley phase.
|
| 115 |
+
|
| 116 |
+
Args:
|
| 117 |
+
m: int order
|
| 118 |
+
l: int degree
|
| 119 |
+
x: float argument tensor
|
| 120 |
+
Returns:
|
| 121 |
+
tensor of x-shape
|
| 122 |
+
"""
|
| 123 |
+
# Check memoized versions
|
| 124 |
+
m_abs = abs(m)
|
| 125 |
+
if (l,m) in self.leg:
|
| 126 |
+
return self.leg[(l,m)]
|
| 127 |
+
elif m_abs > l:
|
| 128 |
+
return None
|
| 129 |
+
elif l == 0:
|
| 130 |
+
self.leg[(l,m)] = torch.ones_like(x)
|
| 131 |
+
return self.leg[(l,m)]
|
| 132 |
+
|
| 133 |
+
# Check if on boundary else recurse solution down to boundary
|
| 134 |
+
if m_abs == l:
|
| 135 |
+
# Compute P_m^m
|
| 136 |
+
y = (-1)**m_abs * semifactorial(2*m_abs-1)
|
| 137 |
+
y *= torch.pow(1-x*x, m_abs/2)
|
| 138 |
+
self.leg[(l,m)] = self.negative_lpmv(l, m, y)
|
| 139 |
+
return self.leg[(l,m)]
|
| 140 |
+
else:
|
| 141 |
+
# Recursively precompute lower degree harmonics
|
| 142 |
+
self.lpmv(l-1, m, x)
|
| 143 |
+
|
| 144 |
+
# Compute P_{l}^m from recursion in P_{l-1}^m and P_{l-2}^m
|
| 145 |
+
# Inplace speedup
|
| 146 |
+
y = ((2*l-1) / (l-m_abs)) * x * self.lpmv(l-1, m_abs, x)
|
| 147 |
+
if l - m_abs > 1:
|
| 148 |
+
y -= ((l+m_abs-1)/(l-m_abs)) * self.leg[(l-2, m_abs)]
|
| 149 |
+
#self.leg[(l, m_abs)] = y
|
| 150 |
+
|
| 151 |
+
if m < 0:
|
| 152 |
+
y = self.negative_lpmv(l, m, y)
|
| 153 |
+
self.leg[(l,m)] = y
|
| 154 |
+
|
| 155 |
+
return self.leg[(l,m)]
|
| 156 |
+
|
| 157 |
+
def get_element(self, l, m, theta, phi):
|
| 158 |
+
"""Tesseral spherical harmonic with Condon-Shortley phase.
|
| 159 |
+
|
| 160 |
+
The Tesseral spherical harmonics are also known as the real spherical
|
| 161 |
+
harmonics.
|
| 162 |
+
|
| 163 |
+
Args:
|
| 164 |
+
l: int for degree
|
| 165 |
+
m: int for order, where -l <= m < l
|
| 166 |
+
theta: collatitude or polar angle
|
| 167 |
+
phi: longitude or azimuth
|
| 168 |
+
Returns:
|
| 169 |
+
tensor of shape theta
|
| 170 |
+
"""
|
| 171 |
+
assert abs(m) <= l, "absolute value of order m must be <= degree l"
|
| 172 |
+
|
| 173 |
+
N = np.sqrt((2*l+1) / (4*np.pi))
|
| 174 |
+
leg = self.lpmv(l, abs(m), torch.cos(theta))
|
| 175 |
+
if m == 0:
|
| 176 |
+
return N*leg
|
| 177 |
+
elif m > 0:
|
| 178 |
+
Y = torch.cos(m*phi) * leg
|
| 179 |
+
else:
|
| 180 |
+
Y = torch.sin(abs(m)*phi) * leg
|
| 181 |
+
N *= np.sqrt(2. / pochhammer(l-abs(m)+1, 2*abs(m)))
|
| 182 |
+
Y *= N
|
| 183 |
+
return Y
|
| 184 |
+
|
| 185 |
+
def get(self, l, theta, phi, refresh=True):
|
| 186 |
+
"""Tesseral harmonic with Condon-Shortley phase.
|
| 187 |
+
|
| 188 |
+
The Tesseral spherical harmonics are also known as the real spherical
|
| 189 |
+
harmonics.
|
| 190 |
+
|
| 191 |
+
Args:
|
| 192 |
+
l: int for degree
|
| 193 |
+
theta: collatitude or polar angle
|
| 194 |
+
phi: longitude or azimuth
|
| 195 |
+
Returns:
|
| 196 |
+
tensor of shape [*theta.shape, 2*l+1]
|
| 197 |
+
"""
|
| 198 |
+
results = []
|
| 199 |
+
if refresh:
|
| 200 |
+
self.clear()
|
| 201 |
+
for m in range(-l, l+1):
|
| 202 |
+
results.append(self.get_element(l, m, theta, phi))
|
| 203 |
+
return torch.stack(results, -1)
|
| 204 |
+
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
from .pred_ham import predict, predict_with_grad
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc
ADDED
|
Binary file (230 Bytes). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc
ADDED
|
Binary file (28.8 kB). View file
|
|
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json
ADDED
|
@@ -0,0 +1,8 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"calc_job": "band",
|
| 3 |
+
"which_k": 0,
|
| 4 |
+
"fermi_level": -3.82373,
|
| 5 |
+
"max_iter": 300,
|
| 6 |
+
"num_band": 50,
|
| 7 |
+
"k_data": ["15 0 0 0 0.5 0.5 0 Γ M", "15 0.5 0.5 0 0.3333333333333333 0.6666666666666667 0 M K", "15 0.3333333333333333 0.6666666666666667 0 0 0 0 K Γ"]
|
| 8 |
+
}
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl
ADDED
|
@@ -0,0 +1,234 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
| 1 |
+
using DelimitedFiles, LinearAlgebra, JSON
|
| 2 |
+
using HDF5
|
| 3 |
+
using ArgParse
|
| 4 |
+
using SparseArrays
|
| 5 |
+
using Arpack
|
| 6 |
+
using JLD
|
| 7 |
+
# BLAS.set_num_threads(1)
|
| 8 |
+
|
| 9 |
+
const ev2Hartree = 0.036749324533634074
|
| 10 |
+
const Bohr2Ang = 0.529177249
|
| 11 |
+
const default_dtype = Complex{Float64}
|
| 12 |
+
|
| 13 |
+
|
| 14 |
+
function parse_commandline()
|
| 15 |
+
s = ArgParseSettings()
|
| 16 |
+
@add_arg_table! s begin
|
| 17 |
+
"--input_dir", "-i"
|
| 18 |
+
help = "path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5"
|
| 19 |
+
arg_type = String
|
| 20 |
+
default = "./"
|
| 21 |
+
"--output_dir", "-o"
|
| 22 |
+
help = "path of output openmx.Band"
|
| 23 |
+
arg_type = String
|
| 24 |
+
default = "./"
|
| 25 |
+
"--config"
|
| 26 |
+
help = "config file in the format of JSON"
|
| 27 |
+
arg_type = String
|
| 28 |
+
"--ill_project"
|
| 29 |
+
help = "projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold"
|
| 30 |
+
arg_type = Bool
|
| 31 |
+
default = true
|
| 32 |
+
"--ill_threshold"
|
| 33 |
+
help = "threshold for ill_project"
|
| 34 |
+
arg_type = Float64
|
| 35 |
+
default = 5e-4
|
| 36 |
+
end
|
| 37 |
+
return parse_args(s)
|
| 38 |
+
end
|
| 39 |
+
|
| 40 |
+
|
| 41 |
+
function _create_dict_h5(filename::String)
|
| 42 |
+
fid = h5open(filename, "r")
|
| 43 |
+
T = eltype(fid[keys(fid)[1]])
|
| 44 |
+
d_out = Dict{Array{Int64,1}, Array{T, 2}}()
|
| 45 |
+
for key in keys(fid)
|
| 46 |
+
data = read(fid[key])
|
| 47 |
+
nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ','))
|
| 48 |
+
d_out[nk] = permutedims(data)
|
| 49 |
+
end
|
| 50 |
+
close(fid)
|
| 51 |
+
return d_out
|
| 52 |
+
end
|
| 53 |
+
|
| 54 |
+
|
| 55 |
+
function genlist(x)
|
| 56 |
+
return collect(range(x[1], stop = x[2], length = Int64(x[3])))
|
| 57 |
+
end
|
| 58 |
+
|
| 59 |
+
|
| 60 |
+
function k_data2num_ks(kdata::AbstractString)
|
| 61 |
+
return parse(Int64,split(kdata)[1])
|
| 62 |
+
end
|
| 63 |
+
|
| 64 |
+
|
| 65 |
+
function k_data2kpath(kdata::AbstractString)
|
| 66 |
+
return map(x->parse(Float64,x), split(kdata)[2:7])
|
| 67 |
+
end
|
| 68 |
+
|
| 69 |
+
|
| 70 |
+
function std_out_array(a::AbstractArray)
|
| 71 |
+
return string(map(x->string(x," "),a)...)
|
| 72 |
+
end
|
| 73 |
+
|
| 74 |
+
|
| 75 |
+
function main()
|
| 76 |
+
parsed_args = parse_commandline()
|
| 77 |
+
|
| 78 |
+
println(parsed_args["config"])
|
| 79 |
+
config = JSON.parsefile(parsed_args["config"])
|
| 80 |
+
calc_job = config["calc_job"]
|
| 81 |
+
|
| 82 |
+
if isfile(joinpath(parsed_args["input_dir"],"info.json"))
|
| 83 |
+
spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"]
|
| 84 |
+
else
|
| 85 |
+
spinful = false
|
| 86 |
+
end
|
| 87 |
+
|
| 88 |
+
site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat"))
|
| 89 |
+
nsites = size(site_positions, 2)
|
| 90 |
+
|
| 91 |
+
orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r")
|
| 92 |
+
site_norbits = zeros(nsites)
|
| 93 |
+
orbital_types = Vector{Vector{Int64}}()
|
| 94 |
+
for index_site = 1:nsites
|
| 95 |
+
orbital_type = parse.(Int64, split(readline(orbital_types_f)))
|
| 96 |
+
push!(orbital_types, orbital_type)
|
| 97 |
+
end
|
| 98 |
+
site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful)
|
| 99 |
+
norbits = sum(site_norbits)
|
| 100 |
+
site_norbits_cumsum = cumsum(site_norbits)
|
| 101 |
+
|
| 102 |
+
rlat = readdlm(joinpath(parsed_args["input_dir"], "rlat.dat"))
|
| 103 |
+
|
| 104 |
+
|
| 105 |
+
@info "read h5"
|
| 106 |
+
begin_time = time()
|
| 107 |
+
hamiltonians_pred = _create_dict_h5(joinpath(parsed_args["input_dir"], "hamiltonians_pred.h5"))
|
| 108 |
+
overlaps = _create_dict_h5(joinpath(parsed_args["input_dir"], "overlaps.h5"))
|
| 109 |
+
println("Time for reading h5: ", time() - begin_time, "s")
|
| 110 |
+
|
| 111 |
+
H_R = Dict{Vector{Int64}, Matrix{default_dtype}}()
|
| 112 |
+
S_R = Dict{Vector{Int64}, Matrix{default_dtype}}()
|
| 113 |
+
|
| 114 |
+
@info "construct Hamiltonian and overlap matrix in the real space"
|
| 115 |
+
begin_time = time()
|
| 116 |
+
for key in collect(keys(hamiltonians_pred))
|
| 117 |
+
hamiltonian_pred = hamiltonians_pred[key]
|
| 118 |
+
if (key ∈ keys(overlaps))
|
| 119 |
+
overlap = overlaps[key]
|
| 120 |
+
else
|
| 121 |
+
# continue
|
| 122 |
+
overlap = zero(hamiltonian_pred)
|
| 123 |
+
end
|
| 124 |
+
if spinful
|
| 125 |
+
overlap = vcat(hcat(overlap,zeros(size(overlap))),hcat(zeros(size(overlap)),overlap)) # the readout overlap matrix only contains the upper-left block # TODO maybe drop the zeros?
|
| 126 |
+
end
|
| 127 |
+
R = key[1:3]; atom_i=key[4]; atom_j=key[5]
|
| 128 |
+
|
| 129 |
+
@assert (site_norbits[atom_i], site_norbits[atom_j]) == size(hamiltonian_pred)
|
| 130 |
+
@assert (site_norbits[atom_i], site_norbits[atom_j]) == size(overlap)
|
| 131 |
+
if !(R ∈ keys(H_R))
|
| 132 |
+
H_R[R] = zeros(default_dtype, norbits, norbits)
|
| 133 |
+
S_R[R] = zeros(default_dtype, norbits, norbits)
|
| 134 |
+
end
|
| 135 |
+
for block_matrix_i in 1:site_norbits[atom_i]
|
| 136 |
+
for block_matrix_j in 1:site_norbits[atom_j]
|
| 137 |
+
index_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i
|
| 138 |
+
index_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j
|
| 139 |
+
H_R[R][index_i, index_j] = hamiltonian_pred[block_matrix_i, block_matrix_j]
|
| 140 |
+
S_R[R][index_i, index_j] = overlap[block_matrix_i, block_matrix_j]
|
| 141 |
+
end
|
| 142 |
+
end
|
| 143 |
+
end
|
| 144 |
+
println("Time for constructing Hamiltonian and overlap matrix in the real space: ", time() - begin_time, " s")
|
| 145 |
+
|
| 146 |
+
|
| 147 |
+
if calc_job == "band"
|
| 148 |
+
fermi_level = config["fermi_level"]
|
| 149 |
+
k_data = config["k_data"]
|
| 150 |
+
|
| 151 |
+
ill_project = parsed_args["ill_project"] || ("ill_project" in keys(config) && config["ill_project"])
|
| 152 |
+
ill_threshold = max(parsed_args["ill_threshold"], get(config, "ill_threshold", 0.))
|
| 153 |
+
|
| 154 |
+
@info "calculate bands"
|
| 155 |
+
num_ks = k_data2num_ks.(k_data)
|
| 156 |
+
kpaths = k_data2kpath.(k_data)
|
| 157 |
+
|
| 158 |
+
egvals = zeros(Float64, norbits, sum(num_ks)[1])
|
| 159 |
+
|
| 160 |
+
begin_time = time()
|
| 161 |
+
idx_k = 1
|
| 162 |
+
for i = 1:size(kpaths, 1)
|
| 163 |
+
kpath = kpaths[i]
|
| 164 |
+
pnkpts = num_ks[i]
|
| 165 |
+
kxs = LinRange(kpath[1], kpath[4], pnkpts)
|
| 166 |
+
kys = LinRange(kpath[2], kpath[5], pnkpts)
|
| 167 |
+
kzs = LinRange(kpath[3], kpath[6], pnkpts)
|
| 168 |
+
for (kx, ky, kz) in zip(kxs, kys, kzs)
|
| 169 |
+
idx_k
|
| 170 |
+
H_k = zeros(default_dtype, norbits, norbits)
|
| 171 |
+
S_k = zeros(default_dtype, norbits, norbits)
|
| 172 |
+
for R in keys(H_R)
|
| 173 |
+
H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R))
|
| 174 |
+
S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R))
|
| 175 |
+
end
|
| 176 |
+
S_k = (S_k + S_k') / 2
|
| 177 |
+
H_k = (H_k + H_k') / 2
|
| 178 |
+
if ill_project
|
| 179 |
+
(egval_S, egvec_S) = eigen(Hermitian(S_k))
|
| 180 |
+
# egvec_S: shape (num_basis, num_bands)
|
| 181 |
+
project_index = abs.(egval_S) .> ill_threshold
|
| 182 |
+
if sum(project_index) != length(project_index)
|
| 183 |
+
# egval_S = egval_S[project_index]
|
| 184 |
+
egvec_S = egvec_S[:, project_index]
|
| 185 |
+
@warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues"
|
| 186 |
+
H_k = egvec_S' * H_k * egvec_S
|
| 187 |
+
S_k = egvec_S' * S_k * egvec_S
|
| 188 |
+
(egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k))
|
| 189 |
+
egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index)))
|
| 190 |
+
egvec = egvec_S * egvec
|
| 191 |
+
else
|
| 192 |
+
(egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k))
|
| 193 |
+
end
|
| 194 |
+
else
|
| 195 |
+
(egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k))
|
| 196 |
+
end
|
| 197 |
+
egvals[:, idx_k] = egval
|
| 198 |
+
println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, " s")
|
| 199 |
+
idx_k += 1
|
| 200 |
+
end
|
| 201 |
+
end
|
| 202 |
+
|
| 203 |
+
# output in openmx band format
|
| 204 |
+
f = open(joinpath(parsed_args["output_dir"], "openmx.Band"),"w")
|
| 205 |
+
println(f, norbits, " ", 0, " ", ev2Hartree * fermi_level)
|
| 206 |
+
openmx_rlat = reshape((rlat .* Bohr2Ang), 1, :)
|
| 207 |
+
println(f, std_out_array(openmx_rlat))
|
| 208 |
+
println(f, length(k_data))
|
| 209 |
+
for line in k_data
|
| 210 |
+
println(f,line)
|
| 211 |
+
end
|
| 212 |
+
idx_k = 1
|
| 213 |
+
for i = 1:size(kpaths, 1)
|
| 214 |
+
pnkpts = num_ks[i]
|
| 215 |
+
kstart = kpaths[i][1:3]
|
| 216 |
+
kend = kpaths[i][4:6]
|
| 217 |
+
k_list = zeros(Float64,pnkpts,3)
|
| 218 |
+
for alpha = 1:3
|
| 219 |
+
k_list[:,alpha] = genlist([kstart[alpha],kend[alpha],pnkpts])
|
| 220 |
+
end
|
| 221 |
+
for j = 1:pnkpts
|
| 222 |
+
idx_k
|
| 223 |
+
kvec = k_list[j,:]
|
| 224 |
+
println(f, norbits, " ", std_out_array(kvec))
|
| 225 |
+
println(f, std_out_array(ev2Hartree * egvals[:, idx_k]))
|
| 226 |
+
idx_k += 1
|
| 227 |
+
end
|
| 228 |
+
end
|
| 229 |
+
close(f)
|
| 230 |
+
end
|
| 231 |
+
end
|
| 232 |
+
|
| 233 |
+
|
| 234 |
+
main()
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py
ADDED
|
@@ -0,0 +1,277 @@
|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
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|
|
|
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|
|
|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
import json
|
| 2 |
+
import argparse
|
| 3 |
+
import h5py
|
| 4 |
+
import numpy as np
|
| 5 |
+
import os
|
| 6 |
+
from time import time
|
| 7 |
+
from scipy import linalg
|
| 8 |
+
import tqdm
|
| 9 |
+
from pathos.multiprocessing import ProcessingPool as Pool
|
| 10 |
+
|
| 11 |
+
def parse_commandline():
|
| 12 |
+
parser = argparse.ArgumentParser()
|
| 13 |
+
parser.add_argument(
|
| 14 |
+
"--input_dir", "-i", type=str, default="./",
|
| 15 |
+
help="path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5"
|
| 16 |
+
)
|
| 17 |
+
parser.add_argument(
|
| 18 |
+
"--output_dir", "-o", type=str, default="./",
|
| 19 |
+
help="path of output openmx.Band"
|
| 20 |
+
)
|
| 21 |
+
parser.add_argument(
|
| 22 |
+
"--config", type=str,
|
| 23 |
+
help="config file in the format of JSON"
|
| 24 |
+
)
|
| 25 |
+
parser.add_argument(
|
| 26 |
+
"--ill_project", type=bool,
|
| 27 |
+
help="projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold",
|
| 28 |
+
default=True
|
| 29 |
+
)
|
| 30 |
+
parser.add_argument(
|
| 31 |
+
"--ill_threshold", type=float,
|
| 32 |
+
help="threshold for ill_project",
|
| 33 |
+
default=5e-4
|
| 34 |
+
)
|
| 35 |
+
parser.add_argument(
|
| 36 |
+
"--multiprocessing", type=int,
|
| 37 |
+
help="multiprocessing for band calculation",
|
| 38 |
+
default=0
|
| 39 |
+
)
|
| 40 |
+
return parser.parse_args()
|
| 41 |
+
|
| 42 |
+
parsed_args = parse_commandline()
|
| 43 |
+
|
| 44 |
+
def _create_dict_h5(filename):
|
| 45 |
+
fid = h5py.File(filename, "r")
|
| 46 |
+
d_out = {}
|
| 47 |
+
for key in fid.keys():
|
| 48 |
+
data = np.array(fid[key])
|
| 49 |
+
nk = tuple(map(int, key[1:-1].split(',')))
|
| 50 |
+
# BS:
|
| 51 |
+
# the matrix do not need be transposed in Python,
|
| 52 |
+
# But the transpose should be done in Julia.
|
| 53 |
+
d_out[nk] = data # np.transpose(data)
|
| 54 |
+
fid.close()
|
| 55 |
+
return d_out
|
| 56 |
+
|
| 57 |
+
|
| 58 |
+
ev2Hartree = 0.036749324533634074
|
| 59 |
+
Bohr2Ang = 0.529177249
|
| 60 |
+
|
| 61 |
+
|
| 62 |
+
def genlist(x):
|
| 63 |
+
return np.linspace(x[0], x[1], int(x[2]))
|
| 64 |
+
|
| 65 |
+
|
| 66 |
+
def k_data2num_ks(kdata):
|
| 67 |
+
return int(kdata.split()[0])
|
| 68 |
+
|
| 69 |
+
|
| 70 |
+
def k_data2kpath(kdata):
|
| 71 |
+
return [float(x) for x in kdata.split()[1:7]]
|
| 72 |
+
|
| 73 |
+
|
| 74 |
+
def std_out_array(a):
|
| 75 |
+
return ''.join([str(x) + ' ' for x in a])
|
| 76 |
+
|
| 77 |
+
|
| 78 |
+
default_dtype = np.complex128
|
| 79 |
+
|
| 80 |
+
print(parsed_args.config)
|
| 81 |
+
with open(parsed_args.config) as f:
|
| 82 |
+
config = json.load(f)
|
| 83 |
+
calc_job = config["calc_job"]
|
| 84 |
+
|
| 85 |
+
if os.path.isfile(os.path.join(parsed_args.input_dir, "info.json")):
|
| 86 |
+
with open(os.path.join(parsed_args.input_dir, "info.json")) as f:
|
| 87 |
+
spinful = json.load(f)["isspinful"]
|
| 88 |
+
else:
|
| 89 |
+
spinful = False
|
| 90 |
+
|
| 91 |
+
site_positions = np.loadtxt(os.path.join(parsed_args.input_dir, "site_positions.dat"))
|
| 92 |
+
|
| 93 |
+
if len(site_positions.shape) == 2:
|
| 94 |
+
nsites = site_positions.shape[1]
|
| 95 |
+
else:
|
| 96 |
+
nsites = 1
|
| 97 |
+
# in case of single atom
|
| 98 |
+
|
| 99 |
+
|
| 100 |
+
with open(os.path.join(parsed_args.input_dir, "orbital_types.dat")) as f:
|
| 101 |
+
site_norbits = np.zeros(nsites, dtype=int)
|
| 102 |
+
orbital_types = []
|
| 103 |
+
for index_site in range(nsites):
|
| 104 |
+
orbital_type = list(map(int, f.readline().split()))
|
| 105 |
+
orbital_types.append(orbital_type)
|
| 106 |
+
site_norbits[index_site] = np.sum(np.array(orbital_type) * 2 + 1)
|
| 107 |
+
norbits = np.sum(site_norbits)
|
| 108 |
+
site_norbits_cumsum = np.cumsum(site_norbits)
|
| 109 |
+
|
| 110 |
+
rlat = np.loadtxt(os.path.join(parsed_args.input_dir, "rlat.dat")).T
|
| 111 |
+
# require transposition while reading rlat.dat in python
|
| 112 |
+
|
| 113 |
+
|
| 114 |
+
print("read h5")
|
| 115 |
+
begin_time = time()
|
| 116 |
+
hamiltonians_pred = _create_dict_h5(os.path.join(parsed_args.input_dir, "hamiltonians_pred.h5"))
|
| 117 |
+
overlaps = _create_dict_h5(os.path.join(parsed_args.input_dir, "overlaps.h5"))
|
| 118 |
+
print("Time for reading h5: ", time() - begin_time, "s")
|
| 119 |
+
|
| 120 |
+
H_R = {}
|
| 121 |
+
S_R = {}
|
| 122 |
+
|
| 123 |
+
print("construct Hamiltonian and overlap matrix in the real space")
|
| 124 |
+
begin_time = time()
|
| 125 |
+
|
| 126 |
+
# BS:
|
| 127 |
+
# this is for debug python and julia
|
| 128 |
+
# in julia, you can use 'sort(collect(keys(hamiltonians_pred)))'
|
| 129 |
+
# for key in dict(sorted(hamiltonians_pred.items())).keys():
|
| 130 |
+
for key in hamiltonians_pred.keys():
|
| 131 |
+
|
| 132 |
+
hamiltonian_pred = hamiltonians_pred[key]
|
| 133 |
+
|
| 134 |
+
if key in overlaps.keys():
|
| 135 |
+
overlap = overlaps[key]
|
| 136 |
+
else:
|
| 137 |
+
overlap = np.zeros_like(hamiltonian_pred)
|
| 138 |
+
if spinful:
|
| 139 |
+
overlap = np.vstack((np.hstack((overlap, np.zeros_like(overlap))), np.hstack((np.zeros_like(overlap), overlap))))
|
| 140 |
+
R = key[:3]
|
| 141 |
+
atom_i = key[3] - 1
|
| 142 |
+
atom_j = key[4] - 1
|
| 143 |
+
|
| 144 |
+
assert (site_norbits[atom_i], site_norbits[atom_j]) == hamiltonian_pred.shape
|
| 145 |
+
assert (site_norbits[atom_i], site_norbits[atom_j]) == overlap.shape
|
| 146 |
+
|
| 147 |
+
if R not in H_R.keys():
|
| 148 |
+
H_R[R] = np.zeros((norbits, norbits), dtype=default_dtype)
|
| 149 |
+
S_R[R] = np.zeros((norbits, norbits), dtype=default_dtype)
|
| 150 |
+
|
| 151 |
+
for block_matrix_i in range(1, site_norbits[atom_i]+1):
|
| 152 |
+
for block_matrix_j in range(1, site_norbits[atom_j]+1):
|
| 153 |
+
index_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i - 1
|
| 154 |
+
index_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j - 1
|
| 155 |
+
H_R[R][index_i, index_j] = hamiltonian_pred[block_matrix_i-1, block_matrix_j-1]
|
| 156 |
+
S_R[R][index_i, index_j] = overlap[block_matrix_i-1, block_matrix_j-1]
|
| 157 |
+
|
| 158 |
+
|
| 159 |
+
print("Time for constructing Hamiltonian and overlap matrix in the real space: ", time() - begin_time, " s")
|
| 160 |
+
|
| 161 |
+
if calc_job == "band":
|
| 162 |
+
fermi_level = config["fermi_level"]
|
| 163 |
+
k_data = config["k_data"]
|
| 164 |
+
ill_project = parsed_args.ill_project or ("ill_project" in config.keys() and config["ill_project"])
|
| 165 |
+
ill_threshold = max(parsed_args.ill_threshold, config["ill_threshold"] if ("ill_threshold" in config.keys()) else 0.)
|
| 166 |
+
multiprocessing = max(parsed_args.multiprocessing, config["multiprocessing"] if ("multiprocessing" in config.keys()) else 0)
|
| 167 |
+
|
| 168 |
+
print("calculate bands")
|
| 169 |
+
num_ks = [k_data2num_ks(k) for k in k_data]
|
| 170 |
+
kpaths = [k_data2kpath(k) for k in k_data]
|
| 171 |
+
|
| 172 |
+
egvals = np.zeros((norbits, sum(num_ks)))
|
| 173 |
+
|
| 174 |
+
begin_time = time()
|
| 175 |
+
idx_k = 0
|
| 176 |
+
# calculate total k points
|
| 177 |
+
total_num_ks = sum(num_ks)
|
| 178 |
+
list_index_kpath= []
|
| 179 |
+
list_index_kxyz=[]
|
| 180 |
+
for i in range(len(num_ks)):
|
| 181 |
+
list_index_kpath = list_index_kpath + ([i]*num_ks[i])
|
| 182 |
+
list_index_kxyz.extend(range(num_ks[i]))
|
| 183 |
+
|
| 184 |
+
def process_worker(k_point):
|
| 185 |
+
""" calculate band
|
| 186 |
+
|
| 187 |
+
Args:
|
| 188 |
+
k_point (int): the index of k point of all calculated k points
|
| 189 |
+
|
| 190 |
+
Returns:
|
| 191 |
+
json: {
|
| 192 |
+
"k_point":k_point,
|
| 193 |
+
"egval" (np array 1D) : eigen value ,
|
| 194 |
+
"num_projected_out" (int) : ill-conditioned eigenvalues detected。 default is 0
|
| 195 |
+
}
|
| 196 |
+
"""
|
| 197 |
+
index_kpath = list_index_kpath[k_point]
|
| 198 |
+
kpath = kpaths[index_kpath]
|
| 199 |
+
pnkpts = num_ks[index_kpath]
|
| 200 |
+
kx = np.linspace(kpath[0], kpath[3], pnkpts)[list_index_kxyz[k_point]]
|
| 201 |
+
ky = np.linspace(kpath[1], kpath[4], pnkpts)[list_index_kxyz[k_point]]
|
| 202 |
+
kz = np.linspace(kpath[2], kpath[5], pnkpts)[list_index_kxyz[k_point]]
|
| 203 |
+
|
| 204 |
+
H_k = np.matrix(np.zeros((norbits, norbits), dtype=default_dtype))
|
| 205 |
+
S_k = np.matrix(np.zeros((norbits, norbits), dtype=default_dtype))
|
| 206 |
+
for R in H_R.keys():
|
| 207 |
+
H_k += H_R[R] * np.exp(1j*2*np.pi*np.dot([kx, ky, kz], R))
|
| 208 |
+
S_k += S_R[R] * np.exp(1j*2*np.pi*np.dot([kx, ky, kz], R))
|
| 209 |
+
# print(H_k)
|
| 210 |
+
H_k = (H_k + H_k.getH())/2.
|
| 211 |
+
S_k = (S_k + S_k.getH())/2.
|
| 212 |
+
num_projected_out = 0
|
| 213 |
+
if ill_project:
|
| 214 |
+
egval_S, egvec_S = linalg.eig(S_k)
|
| 215 |
+
project_index = np.argwhere(abs(egval_S)> ill_threshold)
|
| 216 |
+
if len(project_index) != norbits:
|
| 217 |
+
egvec_S = np.matrix(egvec_S[:, project_index])
|
| 218 |
+
num_projected_out = norbits - len(project_index)
|
| 219 |
+
H_k = egvec_S.H @ H_k @ egvec_S
|
| 220 |
+
S_k = egvec_S.H @ S_k @ egvec_S
|
| 221 |
+
egval = linalg.eigvalsh(H_k, S_k, lower=False)
|
| 222 |
+
egval = np.concatenate([egval, np.full(num_projected_out, 1e4)])
|
| 223 |
+
else:
|
| 224 |
+
egval = linalg.eigvalsh(H_k, S_k, lower=False)
|
| 225 |
+
else:
|
| 226 |
+
#---------------------------------------------
|
| 227 |
+
# BS: only eigenvalues are needed in this part,
|
| 228 |
+
# the upper matrix is used
|
| 229 |
+
egval = linalg.eigvalsh(H_k, S_k, lower=False)
|
| 230 |
+
|
| 231 |
+
return {"k_point":k_point, "egval":egval, "num_projected_out":num_projected_out}
|
| 232 |
+
|
| 233 |
+
# parallizing the band calculation
|
| 234 |
+
if multiprocessing == 0:
|
| 235 |
+
print(f'No use of multiprocessing')
|
| 236 |
+
data_list = [process_worker(k_point) for k_point in tqdm.tqdm(range(sum(num_ks)))]
|
| 237 |
+
else:
|
| 238 |
+
pool_dict = {} if multiprocessing < 0 else {'nodes': multiprocessing}
|
| 239 |
+
|
| 240 |
+
with Pool(**pool_dict) as pool:
|
| 241 |
+
nodes = pool.nodes
|
| 242 |
+
print(f'Use multiprocessing x {multiprocessing})')
|
| 243 |
+
data_list = list(tqdm.tqdm(pool.imap(process_worker, range(sum(num_ks))), total=sum(num_ks)))
|
| 244 |
+
|
| 245 |
+
# post-process returned band data, and store them in egvals with the order k_point
|
| 246 |
+
projected_out = []
|
| 247 |
+
for data in data_list:
|
| 248 |
+
egvals[:, data["k_point"]] = data["egval"]
|
| 249 |
+
if data["num_projected_out"] > 0:
|
| 250 |
+
projected_out.append(data["num_projected_out"])
|
| 251 |
+
if len(projected_out) > 0:
|
| 252 |
+
print(f"There are {len(projected_out)} bands with ill-conditioned eigenvalues detected.")
|
| 253 |
+
print(f"Projected out {int(np.average(projected_out))} eigenvalues on average.")
|
| 254 |
+
print('Finish the calculation of %d k-points, have cost %d seconds' % (sum(num_ks), time() - begin_time))
|
| 255 |
+
|
| 256 |
+
|
| 257 |
+
# output in openmx band format
|
| 258 |
+
with open(os.path.join(parsed_args.output_dir, "openmx.Band"), "w") as f:
|
| 259 |
+
f.write("{} {} {}\n".format(norbits, 0, ev2Hartree * fermi_level))
|
| 260 |
+
openmx_rlat = np.reshape((rlat * Bohr2Ang), (1, -1))[0]
|
| 261 |
+
f.write(std_out_array(openmx_rlat) + "\n")
|
| 262 |
+
f.write(str(len(k_data)) + "\n")
|
| 263 |
+
for line in k_data:
|
| 264 |
+
f.write(line + "\n")
|
| 265 |
+
idx_k = 0
|
| 266 |
+
for i in range(len(kpaths)):
|
| 267 |
+
pnkpts = num_ks[i]
|
| 268 |
+
kstart = kpaths[i][:3]
|
| 269 |
+
kend = kpaths[i][3:]
|
| 270 |
+
k_list = np.zeros((pnkpts, 3))
|
| 271 |
+
for alpha in range(3):
|
| 272 |
+
k_list[:, alpha] = genlist([kstart[alpha], kend[alpha], pnkpts])
|
| 273 |
+
for j in range(pnkpts):
|
| 274 |
+
kvec = k_list[j, :]
|
| 275 |
+
f.write("{} {}\n".format(norbits, std_out_array(kvec)))
|
| 276 |
+
f.write(std_out_array(ev2Hartree * egvals[:, idx_k]) + "\n")
|
| 277 |
+
idx_k += 1
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini
ADDED
|
@@ -0,0 +1,23 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
[basic]
|
| 2 |
+
work_dir = /your/own/path
|
| 3 |
+
OLP_dir = /your/own/path
|
| 4 |
+
interface = openmx
|
| 5 |
+
trained_model_dir = ["/your/trained/model1", "/your/trained/model2"]
|
| 6 |
+
task = [1, 2, 3, 4, 5]
|
| 7 |
+
sparse_calc_config = /your/own/path
|
| 8 |
+
eigen_solver = sparse_jl
|
| 9 |
+
disable_cuda = True
|
| 10 |
+
device = cuda:0
|
| 11 |
+
huge_structure = True
|
| 12 |
+
restore_blocks_py = True
|
| 13 |
+
gen_rc_idx = False
|
| 14 |
+
gen_rc_by_idx =
|
| 15 |
+
with_grad = False
|
| 16 |
+
|
| 17 |
+
[interpreter]
|
| 18 |
+
julia_interpreter = julia
|
| 19 |
+
python_interpreter = python
|
| 20 |
+
|
| 21 |
+
[graph]
|
| 22 |
+
radius = -1.0
|
| 23 |
+
create_from_DFT = True
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
using DelimitedFiles, LinearAlgebra
|
| 2 |
+
using HDF5
|
| 3 |
+
using ArgParse
|
| 4 |
+
using StaticArrays
|
| 5 |
+
|
| 6 |
+
|
| 7 |
+
function parse_commandline()
|
| 8 |
+
s = ArgParseSettings()
|
| 9 |
+
@add_arg_table! s begin
|
| 10 |
+
"--input_dir", "-i"
|
| 11 |
+
help = "path of site_positions.dat, lat.dat, element.dat, and R_list.dat (overlaps.h5)"
|
| 12 |
+
arg_type = String
|
| 13 |
+
default = "./"
|
| 14 |
+
"--output_dir", "-o"
|
| 15 |
+
help = "path of output rc.h5"
|
| 16 |
+
arg_type = String
|
| 17 |
+
default = "./"
|
| 18 |
+
"--radius", "-r"
|
| 19 |
+
help = "cutoff radius"
|
| 20 |
+
arg_type = Float64
|
| 21 |
+
default = 8.0
|
| 22 |
+
"--create_from_DFT"
|
| 23 |
+
help = "retain edges by DFT overlaps neighbour"
|
| 24 |
+
arg_type = Bool
|
| 25 |
+
default = true
|
| 26 |
+
"--output_text"
|
| 27 |
+
help = "an option without argument, i.e. a flag"
|
| 28 |
+
action = :store_true
|
| 29 |
+
"--Hop_dir"
|
| 30 |
+
help = "path of Hop.jl"
|
| 31 |
+
arg_type = String
|
| 32 |
+
default = "/home/lihe/DeepH/process_ham/Hop.jl/"
|
| 33 |
+
end
|
| 34 |
+
return parse_args(s)
|
| 35 |
+
end
|
| 36 |
+
parsed_args = parse_commandline()
|
| 37 |
+
|
| 38 |
+
using Pkg
|
| 39 |
+
Pkg.activate(parsed_args["Hop_dir"])
|
| 40 |
+
using Hop
|
| 41 |
+
|
| 42 |
+
|
| 43 |
+
site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat"))
|
| 44 |
+
lat = readdlm(joinpath(parsed_args["input_dir"], "lat.dat"))
|
| 45 |
+
R_list_read = convert(Matrix{Int64}, readdlm(joinpath(parsed_args["input_dir"], "R_list.dat")))
|
| 46 |
+
num_R = size(R_list_read, 1)
|
| 47 |
+
R_list = Vector{SVector{3, Int64}}()
|
| 48 |
+
for index_R in 1:num_R
|
| 49 |
+
push!(R_list, SVector{3, Int64}(R_list_read[index_R, :]))
|
| 50 |
+
end
|
| 51 |
+
|
| 52 |
+
@info "get local coordinate"
|
| 53 |
+
begin_time = time()
|
| 54 |
+
rcoordinate = Hop.Deeph.rotate_system(site_positions, lat, R_list, parsed_args["radius"])
|
| 55 |
+
println("time for calculating local coordinate is: ", time() - begin_time)
|
| 56 |
+
|
| 57 |
+
if parsed_args["output_text"]
|
| 58 |
+
@info "output txt"
|
| 59 |
+
mkpath(joinpath(parsed_args["output_dir"], "rresult"))
|
| 60 |
+
mkpath(joinpath(parsed_args["output_dir"], "rresult/rc"))
|
| 61 |
+
for (R, coord) in rcoordinate
|
| 62 |
+
open(joinpath(parsed_args["output_dir"], "rresult/rc/", R, "_real.dat"), "w") do f
|
| 63 |
+
writedlm(f, coord)
|
| 64 |
+
end
|
| 65 |
+
end
|
| 66 |
+
end
|
| 67 |
+
|
| 68 |
+
@info "output h5"
|
| 69 |
+
h5open(joinpath(parsed_args["input_dir"], "overlaps.h5"), "r") do fid_OLP
|
| 70 |
+
graph_key = Set(keys(fid_OLP))
|
| 71 |
+
h5open(joinpath(parsed_args["output_dir"], "rc.h5"), "w") do fid
|
| 72 |
+
for (key, coord) in rcoordinate
|
| 73 |
+
if (parsed_args["create_from_DFT"] == true) && (!(string(key) in graph_key))
|
| 74 |
+
continue
|
| 75 |
+
end
|
| 76 |
+
write(fid, string(key), permutedims(coord))
|
| 77 |
+
end
|
| 78 |
+
end
|
| 79 |
+
end
|
3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py
ADDED
|
@@ -0,0 +1,365 @@
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|
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|
|
|
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|
|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
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|
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|
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|
|
|
|
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|
|
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|
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|
|
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|
|
|
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|
|
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|
|
|
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|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
import json
|
| 2 |
+
import os
|
| 3 |
+
import time
|
| 4 |
+
import warnings
|
| 5 |
+
from typing import Union, List
|
| 6 |
+
import sys
|
| 7 |
+
|
| 8 |
+
import tqdm
|
| 9 |
+
from configparser import ConfigParser
|
| 10 |
+
import numpy as np
|
| 11 |
+
from pymatgen.core.structure import Structure
|
| 12 |
+
import torch
|
| 13 |
+
import torch.autograd.forward_ad as fwAD
|
| 14 |
+
import h5py
|
| 15 |
+
|
| 16 |
+
from deeph import get_graph, DeepHKernel, collate_fn, write_ham_h5, load_orbital_types, Rotate, dtype_dict, get_rc
|
| 17 |
+
|
| 18 |
+
|
| 19 |
+
def predict(input_dir: str, output_dir: str, disable_cuda: bool, device: str,
|
| 20 |
+
huge_structure: bool, restore_blocks_py: bool, trained_model_dirs: Union[str, List[str]]):
|
| 21 |
+
atom_num_orbital = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'))
|
| 22 |
+
if isinstance(trained_model_dirs, str):
|
| 23 |
+
trained_model_dirs = [trained_model_dirs]
|
| 24 |
+
assert isinstance(trained_model_dirs, list)
|
| 25 |
+
os.makedirs(output_dir, exist_ok=True)
|
| 26 |
+
predict_spinful = None
|
| 27 |
+
|
| 28 |
+
with torch.no_grad():
|
| 29 |
+
read_structure_flag = False
|
| 30 |
+
if restore_blocks_py:
|
| 31 |
+
hoppings_pred = {}
|
| 32 |
+
else:
|
| 33 |
+
index_model = 0
|
| 34 |
+
block_without_restoration = {}
|
| 35 |
+
os.makedirs(os.path.join(output_dir, 'block_without_restoration'), exist_ok=True)
|
| 36 |
+
for trained_model_dir in tqdm.tqdm(trained_model_dirs):
|
| 37 |
+
old_version = False
|
| 38 |
+
assert os.path.exists(os.path.join(trained_model_dir, 'config.ini'))
|
| 39 |
+
if os.path.exists(os.path.join(trained_model_dir, 'best_model.pt')) is False:
|
| 40 |
+
old_version = True
|
| 41 |
+
assert os.path.exists(os.path.join(trained_model_dir, 'best_model.pkl'))
|
| 42 |
+
assert os.path.exists(os.path.join(trained_model_dir, 'src'))
|
| 43 |
+
|
| 44 |
+
config = ConfigParser()
|
| 45 |
+
config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini'))
|
| 46 |
+
config.read(os.path.join(trained_model_dir, 'config.ini'))
|
| 47 |
+
config.set('basic', 'save_dir', os.path.join(output_dir, 'pred_ham_std'))
|
| 48 |
+
config.set('basic', 'disable_cuda', str(disable_cuda))
|
| 49 |
+
config.set('basic', 'device', str(device))
|
| 50 |
+
config.set('basic', 'save_to_time_folder', 'False')
|
| 51 |
+
config.set('basic', 'tb_writer', 'False')
|
| 52 |
+
config.set('train', 'pretrained', '')
|
| 53 |
+
config.set('train', 'resume', '')
|
| 54 |
+
|
| 55 |
+
kernel = DeepHKernel(config)
|
| 56 |
+
if old_version is False:
|
| 57 |
+
checkpoint = kernel.build_model(trained_model_dir, old_version)
|
| 58 |
+
else:
|
| 59 |
+
warnings.warn('You are using the trained model with an old version')
|
| 60 |
+
checkpoint = torch.load(
|
| 61 |
+
os.path.join(trained_model_dir, 'best_model.pkl'),
|
| 62 |
+
map_location=kernel.device
|
| 63 |
+
)
|
| 64 |
+
for key in ['index_to_Z', 'Z_to_index', 'spinful']:
|
| 65 |
+
if key in checkpoint:
|
| 66 |
+
setattr(kernel, key, checkpoint[key])
|
| 67 |
+
if hasattr(kernel, 'index_to_Z') is False:
|
| 68 |
+
kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1)
|
| 69 |
+
if hasattr(kernel, 'Z_to_index') is False:
|
| 70 |
+
kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1)
|
| 71 |
+
if hasattr(kernel, 'spinful') is False:
|
| 72 |
+
kernel.spinful = False
|
| 73 |
+
kernel.num_species = len(kernel.index_to_Z)
|
| 74 |
+
print("=> load best checkpoint (epoch {})".format(checkpoint['epoch']))
|
| 75 |
+
print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, "
|
| 76 |
+
f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.")
|
| 77 |
+
kernel.build_model(trained_model_dir, old_version)
|
| 78 |
+
kernel.model.load_state_dict(checkpoint['state_dict'])
|
| 79 |
+
|
| 80 |
+
if predict_spinful is None:
|
| 81 |
+
predict_spinful = kernel.spinful
|
| 82 |
+
else:
|
| 83 |
+
assert predict_spinful == kernel.spinful, "Different models' spinful are not compatible"
|
| 84 |
+
|
| 85 |
+
if read_structure_flag is False:
|
| 86 |
+
read_structure_flag = True
|
| 87 |
+
structure = Structure(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T,
|
| 88 |
+
np.loadtxt(os.path.join(input_dir, 'element.dat')),
|
| 89 |
+
np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T,
|
| 90 |
+
coords_are_cartesian=True,
|
| 91 |
+
to_unit_cell=False)
|
| 92 |
+
cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype())
|
| 93 |
+
frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype())
|
| 94 |
+
numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)]
|
| 95 |
+
structure.lattice.matrix.setflags(write=True)
|
| 96 |
+
lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype())
|
| 97 |
+
inv_lattice = torch.inverse(lattice)
|
| 98 |
+
|
| 99 |
+
if os.path.exists(os.path.join(input_dir, 'graph.pkl')):
|
| 100 |
+
data = torch.load(os.path.join(input_dir, 'graph.pkl'))
|
| 101 |
+
print(f"Load processed graph from {os.path.join(input_dir, 'graph.pkl')}")
|
| 102 |
+
else:
|
| 103 |
+
begin = time.time()
|
| 104 |
+
data = get_graph(cart_coords, frac_coords, numbers, 0,
|
| 105 |
+
r=kernel.config.getfloat('graph', 'radius'),
|
| 106 |
+
max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'),
|
| 107 |
+
numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(),
|
| 108 |
+
tb_folder=input_dir, interface="h5_rc_only",
|
| 109 |
+
num_l=kernel.config.getint('network', 'num_l'),
|
| 110 |
+
create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT',
|
| 111 |
+
fallback=True),
|
| 112 |
+
if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True),
|
| 113 |
+
separate_onsite=kernel.separate_onsite,
|
| 114 |
+
target=kernel.config.get('basic', 'target'), huge_structure=huge_structure,
|
| 115 |
+
if_new_sp=kernel.config.getboolean('graph', 'new_sp', fallback=False),
|
| 116 |
+
)
|
| 117 |
+
torch.save(data, os.path.join(input_dir, 'graph.pkl'))
|
| 118 |
+
print(
|
| 119 |
+
f"Save processed graph to {os.path.join(input_dir, 'graph.pkl')}, cost {time.time() - begin} seconds")
|
| 120 |
+
batch, subgraph = collate_fn([data])
|
| 121 |
+
sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph
|
| 122 |
+
|
| 123 |
+
output = kernel.model(batch.x.to(kernel.device), batch.edge_index.to(kernel.device),
|
| 124 |
+
batch.edge_attr.to(kernel.device),
|
| 125 |
+
batch.batch.to(kernel.device),
|
| 126 |
+
sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device),
|
| 127 |
+
sub_edge_ang.to(kernel.device), sub_index.to(kernel.device),
|
| 128 |
+
huge_structure=huge_structure)
|
| 129 |
+
output = output.detach().cpu()
|
| 130 |
+
if restore_blocks_py:
|
| 131 |
+
for index in range(batch.edge_attr.shape[0]):
|
| 132 |
+
R = torch.round(batch.edge_attr[index, 4:7] @ inv_lattice - batch.edge_attr[index, 7:10] @ inv_lattice).int().tolist()
|
| 133 |
+
i, j = batch.edge_index[:, index]
|
| 134 |
+
key_term = (*R, i.item() + 1, j.item() + 1)
|
| 135 |
+
key_term = str(list(key_term))
|
| 136 |
+
for index_orbital, orbital_dict in enumerate(kernel.orbital):
|
| 137 |
+
if f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}' not in orbital_dict:
|
| 138 |
+
continue
|
| 139 |
+
orbital_i, orbital_j = orbital_dict[f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}']
|
| 140 |
+
|
| 141 |
+
if not key_term in hoppings_pred:
|
| 142 |
+
if kernel.spinful:
|
| 143 |
+
hoppings_pred[key_term] = np.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), np.nan + np.nan * (1j))
|
| 144 |
+
else:
|
| 145 |
+
hoppings_pred[key_term] = np.full((atom_num_orbital[i], atom_num_orbital[j]), np.nan)
|
| 146 |
+
if kernel.spinful:
|
| 147 |
+
hoppings_pred[key_term][orbital_i, orbital_j] = output[index][index_orbital * 8 + 0] + output[index][index_orbital * 8 + 1] * 1j
|
| 148 |
+
hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = output[index][index_orbital * 8 + 2] + output[index][index_orbital * 8 + 3] * 1j
|
| 149 |
+
hoppings_pred[key_term][orbital_i, atom_num_orbital[j] + orbital_j] = output[index][index_orbital * 8 + 4] + output[index][index_orbital * 8 + 5] * 1j
|
| 150 |
+
hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, orbital_j] = output[index][index_orbital * 8 + 6] + output[index][index_orbital * 8 + 7] * 1j
|
| 151 |
+
else:
|
| 152 |
+
hoppings_pred[key_term][orbital_i, orbital_j] = output[index][index_orbital] # about output shape w/ or w/o soc, see graph.py line 164, and kernel.py line 281.
|
| 153 |
+
else:
|
| 154 |
+
if 'edge_index' not in block_without_restoration:
|
| 155 |
+
assert index_model == 0
|
| 156 |
+
block_without_restoration['edge_index'] = batch.edge_index
|
| 157 |
+
block_without_restoration['edge_attr'] = batch.edge_attr
|
| 158 |
+
block_without_restoration[f'output_{index_model}'] = output.numpy()
|
| 159 |
+
with open(os.path.join(output_dir, 'block_without_restoration', f'orbital_{index_model}.json'), 'w') as orbital_f:
|
| 160 |
+
json.dump(kernel.orbital, orbital_f, indent=4)
|
| 161 |
+
index_model += 1
|
| 162 |
+
sys.stdout = sys.stdout.terminal
|
| 163 |
+
sys.stderr = sys.stderr.terminal
|
| 164 |
+
|
| 165 |
+
if restore_blocks_py:
|
| 166 |
+
for hamiltonian in hoppings_pred.values():
|
| 167 |
+
assert np.all(np.isnan(hamiltonian) == False)
|
| 168 |
+
write_ham_h5(hoppings_pred, path=os.path.join(output_dir, 'rh_pred.h5'))
|
| 169 |
+
else:
|
| 170 |
+
block_without_restoration['num_model'] = index_model
|
| 171 |
+
write_ham_h5(block_without_restoration, path=os.path.join(output_dir, 'block_without_restoration', 'block_without_restoration.h5'))
|
| 172 |
+
with open(os.path.join(output_dir, "info.json"), 'w') as info_f:
|
| 173 |
+
json.dump({
|
| 174 |
+
"isspinful": predict_spinful
|
| 175 |
+
}, info_f)
|
| 176 |
+
|
| 177 |
+
|
| 178 |
+
def predict_with_grad(input_dir: str, output_dir: str, disable_cuda: bool, device: str,
|
| 179 |
+
huge_structure: bool, trained_model_dirs: Union[str, List[str]]):
|
| 180 |
+
atom_num_orbital, orbital_types = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'), return_orbital_types=True)
|
| 181 |
+
|
| 182 |
+
if isinstance(trained_model_dirs, str):
|
| 183 |
+
trained_model_dirs = [trained_model_dirs]
|
| 184 |
+
assert isinstance(trained_model_dirs, list)
|
| 185 |
+
os.makedirs(output_dir, exist_ok=True)
|
| 186 |
+
predict_spinful = None
|
| 187 |
+
|
| 188 |
+
read_structure_flag = False
|
| 189 |
+
rh_dict = {}
|
| 190 |
+
hamiltonians_pred = {}
|
| 191 |
+
hamiltonians_grad_pred = {}
|
| 192 |
+
|
| 193 |
+
for trained_model_dir in tqdm.tqdm(trained_model_dirs):
|
| 194 |
+
old_version = False
|
| 195 |
+
assert os.path.exists(os.path.join(trained_model_dir, 'config.ini'))
|
| 196 |
+
if os.path.exists(os.path.join(trained_model_dir, 'best_model.pt')) is False:
|
| 197 |
+
old_version = True
|
| 198 |
+
assert os.path.exists(os.path.join(trained_model_dir, 'best_model.pkl'))
|
| 199 |
+
assert os.path.exists(os.path.join(trained_model_dir, 'src'))
|
| 200 |
+
|
| 201 |
+
config = ConfigParser()
|
| 202 |
+
config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini'))
|
| 203 |
+
config.read(os.path.join(trained_model_dir, 'config.ini'))
|
| 204 |
+
config.set('basic', 'save_dir', os.path.join(output_dir, 'pred_ham_std'))
|
| 205 |
+
config.set('basic', 'disable_cuda', str(disable_cuda))
|
| 206 |
+
config.set('basic', 'device', str(device))
|
| 207 |
+
config.set('basic', 'save_to_time_folder', 'False')
|
| 208 |
+
config.set('basic', 'tb_writer', 'False')
|
| 209 |
+
config.set('train', 'pretrained', '')
|
| 210 |
+
config.set('train', 'resume', '')
|
| 211 |
+
|
| 212 |
+
kernel = DeepHKernel(config)
|
| 213 |
+
if old_version is False:
|
| 214 |
+
checkpoint = kernel.build_model(trained_model_dir, old_version)
|
| 215 |
+
else:
|
| 216 |
+
warnings.warn('You are using the trained model with an old version')
|
| 217 |
+
checkpoint = torch.load(
|
| 218 |
+
os.path.join(trained_model_dir, 'best_model.pkl'),
|
| 219 |
+
map_location=kernel.device
|
| 220 |
+
)
|
| 221 |
+
for key in ['index_to_Z', 'Z_to_index', 'spinful']:
|
| 222 |
+
if key in checkpoint:
|
| 223 |
+
setattr(kernel, key, checkpoint[key])
|
| 224 |
+
if hasattr(kernel, 'index_to_Z') is False:
|
| 225 |
+
kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1)
|
| 226 |
+
if hasattr(kernel, 'Z_to_index') is False:
|
| 227 |
+
kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1)
|
| 228 |
+
if hasattr(kernel, 'spinful') is False:
|
| 229 |
+
kernel.spinful = False
|
| 230 |
+
kernel.num_species = len(kernel.index_to_Z)
|
| 231 |
+
print("=> load best checkpoint (epoch {})".format(checkpoint['epoch']))
|
| 232 |
+
print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, "
|
| 233 |
+
f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.")
|
| 234 |
+
kernel.build_model(trained_model_dir, old_version)
|
| 235 |
+
kernel.model.load_state_dict(checkpoint['state_dict'])
|
| 236 |
+
|
| 237 |
+
if predict_spinful is None:
|
| 238 |
+
predict_spinful = kernel.spinful
|
| 239 |
+
else:
|
| 240 |
+
assert predict_spinful == kernel.spinful, "Different models' spinful are not compatible"
|
| 241 |
+
|
| 242 |
+
if read_structure_flag is False:
|
| 243 |
+
read_structure_flag = True
|
| 244 |
+
structure = Structure(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T,
|
| 245 |
+
np.loadtxt(os.path.join(input_dir, 'element.dat')),
|
| 246 |
+
np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T,
|
| 247 |
+
coords_are_cartesian=True,
|
| 248 |
+
to_unit_cell=False)
|
| 249 |
+
cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype(), requires_grad=True, device=kernel.device)
|
| 250 |
+
num_atom = cart_coords.shape[0]
|
| 251 |
+
frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype())
|
| 252 |
+
numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)]
|
| 253 |
+
structure.lattice.matrix.setflags(write=True)
|
| 254 |
+
lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype())
|
| 255 |
+
inv_lattice = torch.inverse(lattice)
|
| 256 |
+
|
| 257 |
+
fid_rc = get_rc(input_dir, None, radius=-1, create_from_DFT=True, if_require_grad=True, cart_coords=cart_coords)
|
| 258 |
+
|
| 259 |
+
assert kernel.config.getboolean('graph', 'new_sp', fallback=False)
|
| 260 |
+
data = get_graph(cart_coords.to(kernel.device), frac_coords, numbers, 0,
|
| 261 |
+
r=kernel.config.getfloat('graph', 'radius'),
|
| 262 |
+
max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'),
|
| 263 |
+
numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(),
|
| 264 |
+
tb_folder=input_dir, interface="h5_rc_only",
|
| 265 |
+
num_l=kernel.config.getint('network', 'num_l'),
|
| 266 |
+
create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', fallback=True),
|
| 267 |
+
if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True),
|
| 268 |
+
separate_onsite=kernel.separate_onsite,
|
| 269 |
+
target=kernel.config.get('basic', 'target'), huge_structure=huge_structure,
|
| 270 |
+
if_new_sp=True, if_require_grad=True, fid_rc=fid_rc)
|
| 271 |
+
batch, subgraph = collate_fn([data])
|
| 272 |
+
sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph
|
| 273 |
+
|
| 274 |
+
torch_dtype, torch_dtype_real, torch_dtype_complex = dtype_dict[torch.get_default_dtype()]
|
| 275 |
+
rotate_kernel = Rotate(torch_dtype, torch_dtype_real=torch_dtype_real,
|
| 276 |
+
torch_dtype_complex=torch_dtype_complex,
|
| 277 |
+
device=kernel.device, spinful=kernel.spinful)
|
| 278 |
+
|
| 279 |
+
output = kernel.model(batch.x, batch.edge_index.to(kernel.device),
|
| 280 |
+
batch.edge_attr,
|
| 281 |
+
batch.batch.to(kernel.device),
|
| 282 |
+
sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device),
|
| 283 |
+
sub_edge_ang, sub_index.to(kernel.device),
|
| 284 |
+
huge_structure=huge_structure)
|
| 285 |
+
|
| 286 |
+
index_for_matrix_block_real_dict = {} # key is atomic number pair
|
| 287 |
+
if kernel.spinful:
|
| 288 |
+
index_for_matrix_block_imag_dict = {} # key is atomic number pair
|
| 289 |
+
|
| 290 |
+
for index in range(batch.edge_attr.shape[0]):
|
| 291 |
+
R = torch.round(batch.edge_attr[index, 4:7].cpu() @ inv_lattice - batch.edge_attr[index, 7:10].cpu() @ inv_lattice).int().tolist()
|
| 292 |
+
i, j = batch.edge_index[:, index]
|
| 293 |
+
key_tensor = torch.tensor([*R, i, j])
|
| 294 |
+
numbers_pair = (kernel.index_to_Z[numbers[i]].item(), kernel.index_to_Z[numbers[j]].item())
|
| 295 |
+
if numbers_pair not in index_for_matrix_block_real_dict:
|
| 296 |
+
if not kernel.spinful:
|
| 297 |
+
index_for_matrix_block_real = torch.full((atom_num_orbital[i], atom_num_orbital[j]), -1)
|
| 298 |
+
else:
|
| 299 |
+
index_for_matrix_block_real = torch.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), -1)
|
| 300 |
+
index_for_matrix_block_imag = torch.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), -1)
|
| 301 |
+
for index_orbital, orbital_dict in enumerate(kernel.orbital):
|
| 302 |
+
if f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}' not in orbital_dict:
|
| 303 |
+
continue
|
| 304 |
+
orbital_i, orbital_j = orbital_dict[f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}']
|
| 305 |
+
if not kernel.spinful:
|
| 306 |
+
index_for_matrix_block_real[orbital_i, orbital_j] = index_orbital
|
| 307 |
+
else:
|
| 308 |
+
index_for_matrix_block_real[orbital_i, orbital_j] = index_orbital * 8 + 0
|
| 309 |
+
index_for_matrix_block_imag[orbital_i, orbital_j] = index_orbital * 8 + 1
|
| 310 |
+
index_for_matrix_block_real[atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 2
|
| 311 |
+
index_for_matrix_block_imag[atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 3
|
| 312 |
+
index_for_matrix_block_real[orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 4
|
| 313 |
+
index_for_matrix_block_imag[orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 5
|
| 314 |
+
index_for_matrix_block_real[atom_num_orbital[i] + orbital_i, orbital_j] = index_orbital * 8 + 6
|
| 315 |
+
index_for_matrix_block_imag[atom_num_orbital[i] + orbital_i, orbital_j] = index_orbital * 8 + 7
|
| 316 |
+
assert torch.all(index_for_matrix_block_real != -1), 'json string "orbital" should be complete for Hamiltonian grad'
|
| 317 |
+
if kernel.spinful:
|
| 318 |
+
assert torch.all(index_for_matrix_block_imag != -1), 'json string "orbital" should be complete for Hamiltonian grad'
|
| 319 |
+
|
| 320 |
+
index_for_matrix_block_real_dict[numbers_pair] = index_for_matrix_block_real
|
| 321 |
+
if kernel.spinful:
|
| 322 |
+
index_for_matrix_block_imag_dict[numbers_pair] = index_for_matrix_block_imag
|
| 323 |
+
else:
|
| 324 |
+
index_for_matrix_block_real = index_for_matrix_block_real_dict[numbers_pair]
|
| 325 |
+
if kernel.spinful:
|
| 326 |
+
index_for_matrix_block_imag = index_for_matrix_block_imag_dict[numbers_pair]
|
| 327 |
+
|
| 328 |
+
if not kernel.spinful:
|
| 329 |
+
rh_dict[key_tensor] = output[index][index_for_matrix_block_real]
|
| 330 |
+
else:
|
| 331 |
+
rh_dict[key_tensor] = output[index][index_for_matrix_block_real] + 1j * output[index][index_for_matrix_block_imag]
|
| 332 |
+
|
| 333 |
+
sys.stdout = sys.stdout.terminal
|
| 334 |
+
sys.stderr = sys.stderr.terminal
|
| 335 |
+
|
| 336 |
+
print("=> Hamiltonian has been predicted, calculate the grad...")
|
| 337 |
+
for key_tensor, rotated_hamiltonian in tqdm.tqdm(rh_dict.items()):
|
| 338 |
+
atom_i = key_tensor[3]
|
| 339 |
+
atom_j = key_tensor[4]
|
| 340 |
+
assert atom_i >= 0
|
| 341 |
+
assert atom_i < num_atom
|
| 342 |
+
assert atom_j >= 0
|
| 343 |
+
assert atom_j < num_atom
|
| 344 |
+
key_str = str(list([key_tensor[0].item(), key_tensor[1].item(), key_tensor[2].item(), atom_i.item() + 1, atom_j.item() + 1]))
|
| 345 |
+
assert key_str in fid_rc, f'Can not found the key "{key_str}" in rc.h5'
|
| 346 |
+
# rotation_matrix = torch.tensor(fid_rc[key_str], dtype=torch_dtype_real, device=kernel.device).T
|
| 347 |
+
rotation_matrix = fid_rc[key_str].T
|
| 348 |
+
hamiltonian = rotate_kernel.rotate_openmx_H(rotated_hamiltonian, rotation_matrix, orbital_types[atom_i], orbital_types[atom_j])
|
| 349 |
+
hamiltonians_pred[key_str] = hamiltonian.detach().cpu()
|
| 350 |
+
assert kernel.spinful is False # 检查soc时是否正确
|
| 351 |
+
assert len(hamiltonian.shape) == 2
|
| 352 |
+
dim_1, dim_2 = hamiltonian.shape[:]
|
| 353 |
+
assert key_str not in hamiltonians_grad_pred
|
| 354 |
+
if not kernel.spinful:
|
| 355 |
+
hamiltonians_grad_pred[key_str] = np.full((dim_1, dim_2, num_atom, 3), np.nan)
|
| 356 |
+
else:
|
| 357 |
+
hamiltonians_grad_pred[key_str] = np.full((2 * dim_1, 2 * dim_2, num_atom, 3), np.nan + 1j * np.nan)
|
| 358 |
+
|
| 359 |
+
write_ham_h5(hamiltonians_pred, path=os.path.join(output_dir, 'hamiltonians_pred.h5'))
|
| 360 |
+
write_ham_h5(hamiltonians_grad_pred, path=os.path.join(output_dir, 'hamiltonians_grad_pred.h5'))
|
| 361 |
+
with open(os.path.join(output_dir, "info.json"), 'w') as info_f:
|
| 362 |
+
json.dump({
|
| 363 |
+
"isspinful": predict_spinful
|
| 364 |
+
}, info_f)
|
| 365 |
+
fid_rc.close()
|