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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ESPRESSO/07-wannier/reference/
H A Dsilicon.wout_bands124 | Write xyz WF centres to file : F |
319 WF centre and spread 1 ( -0.437962, -0.437962, -0.437962 ) 3.11288346
320 WF centre and spread 2 ( -0.437962, -0.919536, -0.919536 ) 3.11288348
321 WF centre and spread 3 ( -0.919536, -0.437962, -0.919536 ) 3.11288342
322 WF centre and spread 4 ( -0.919536, -0.919536, -0.437962 ) 3.11288347
323 WF centre and spread 5 ( 1.105834, 1.105834, 1.105834 ) 2.82202219
324 WF centre and spread 6 ( 1.105834, 0.251664, 0.251664 ) 2.82202251
325 WF centre and spread 7 ( 0.251664, 1.105834, 0.251664 ) 2.82202220
326 WF centre and spread 8 ( 0.251664, 0.251664, 1.105834 ) 2.82202247
333 WF centre and spread 1 ( -0.443333, -0.443333, -0.443333 ) 3.07133284
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_benzene_gamma_val/
H A Dbenchmark.out.default.inp=benzene.win176 | Write xyz WF centres to file : F |
278 WF centre and spread 1 ( 5.503647, 7.895643, -7.936627 ) 1.93658768
279 WF centre and spread 2 ( -7.182905, 7.746974, 7.933066 ) 1.55203655
280 WF centre and spread 3 ( 5.955711, -6.647464, 7.895418 ) 1.51576156
281 WF centre and spread 4 ( 6.136356, 7.044429, 7.865280 ) 2.00458118
282 WF centre and spread 5 ( 7.016607, 7.658442, 7.935242 ) 2.70716918
283 WF centre and spread 6 ( 6.580950, 7.362727, 7.923972 ) 1.98099759
284 WF centre and spread 7 ( 7.032212, 7.833834, -7.884500 ) 2.89712710
285 WF centre and spread 8 ( 7.749624, -7.627512, -7.907087 ) 1.73347394
286 WF centre and spread 9 ( 7.607747, -6.901011, 7.835279 ) 1.98174161
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example04/
H A Dbenchmark.out.default.inp=copper.win135 | Write xyz WF centres to file : F |
264 WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 0.41665762
265 WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 0.35080350
266 WF centre and spread 3 ( -0.000000, 0.000000, -0.000000 ) 0.35080360
267 WF centre and spread 4 ( -0.000000, -0.000000, 0.000000 ) 0.41667716
268 WF centre and spread 5 ( -0.000000, 0.000000, 0.000000 ) 0.35079728
269 WF centre and spread 6 ( -0.902512, 0.902512, 0.902512 ) 1.30069382
270 WF centre and spread 7 ( 0.902512, -0.902512, -0.902512 ) 1.30069385
277 WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 0.41156074
278 WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.31198967
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_benzene_gamma_val_hexcell/
H A Dbenchmark.out.default.inp=benzene.win164 | Write xyz WF centres to file : F |
266 WF centre and spread 1 ( 7.856344, 8.540917, 8.367552 ) 1.16683162
267 WF centre and spread 2 ( 6.793370, 2.427088, 7.841216 ) 20.41433270
268 WF centre and spread 3 ( 2.203127, 0.018153, 7.859230 ) 1.63997306
269 WF centre and spread 4 ( 0.722077, 3.312014, -2.696563 ) 20.36222730
270 WF centre and spread 5 ( 6.083730, 3.155483, 7.889899 ) 20.65178847
271 WF centre and spread 6 ( 7.805909, 0.485374, 7.852849 ) 20.40241101
272 WF centre and spread 7 ( 7.538964, 1.508533, 7.907647 ) 20.50550435
273 WF centre and spread 8 ( 0.715996, -1.053333, 7.874516 ) 2.51593758
274 WF centre and spread 9 ( 6.068470, 9.005076, 8.225172 ) 1.89911521
[all …]
/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/11-sig2wan/reference/
H A Dsilicon.wout136 | Write xyz WF centres to file : F |
333 WF centre and spread 1 ( -0.437962, -0.437962, -0.437962 ) 3.11288340
334 WF centre and spread 2 ( -0.437962, -0.919536, -0.919536 ) 3.11288339
335 WF centre and spread 3 ( -0.919536, -0.437962, -0.919536 ) 3.11288340
336 WF centre and spread 4 ( -0.919536, -0.919536, -0.437962 ) 3.11288338
337 WF centre and spread 5 ( 1.105834, 1.105834, 1.105834 ) 2.82202224
338 WF centre and spread 6 ( 1.105834, 0.251664, 0.251664 ) 2.82202224
339 WF centre and spread 7 ( 0.251664, 1.105834, 0.251664 ) 2.82202242
340 WF centre and spread 8 ( 0.251664, 0.251664, 1.105834 ) 2.82202241
347 WF centre and spread 1 ( -0.443333, -0.443333, -0.443333 ) 3.07133278
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/examples/diamond/epw/out.ref/
H A Ddiam.wout365 | Write xyz WF centres to file : F |
716 | Write xyz WF centres to file : F |
783 WF centre and spread 1 ( 0.435864, 0.435864, 0.435864 ) 0.80001123
784 WF centre and spread 2 ( 0.435864, -0.435864, -0.435864 ) 0.80001124
785 WF centre and spread 3 ( -0.435864, 0.435864, -0.435864 ) 0.80001121
786 WF centre and spread 4 ( -0.435864, -0.435864, 0.435864 ) 0.80001123
793 WF centre and spread 1 ( 0.437627, 0.437627, 0.437627 ) 0.73568908
794 WF centre and spread 2 ( 0.437627, -0.437627, -0.437627 ) 0.73568909
795 WF centre and spread 3 ( -0.437627, 0.437627, -0.437627 ) 0.73568908
796 WF centre and spread 4 ( -0.437627, -0.437627, 0.437627 ) 0.73568908
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/examples/sic/epw/out.ref/
H A Dsic.wout358 | Write xyz WF centres to file : F |
706 | Write xyz WF centres to file : F |
773 WF centre and spread 1 ( 0.706184, 0.706184, 0.706184 ) 1.54687138
774 WF centre and spread 2 ( 0.706184, -0.706184, -0.706184 ) 1.54687139
775 WF centre and spread 3 ( -0.706184, 0.706184, -0.706184 ) 1.54687138
776 WF centre and spread 4 ( -0.706184, -0.706184, 0.706184 ) 1.54687138
783 WF centre and spread 1 ( 0.709091, 0.709091, 0.709091 ) 1.22831986
784 WF centre and spread 2 ( 0.709091, -0.709091, -0.709091 ) 1.22831986
785 WF centre and spread 3 ( -0.709091, 0.709091, -0.709091 ) 1.22831986
786 WF centre and spread 4 ( -0.709091, -0.709091, 0.709091 ) 1.22831986
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example21_As_sp/
H A Dbenchmark.out.default.inp=GaAs.win140 | Using symmetry-adapted WF mode : T |
152 | Write xyz WF centres to file : F |
238 WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.64917159
239 WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.85541273
240 WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.85541273
241 WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.85541273
248 WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.64333838
249 WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.84058205
250 WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.84058205
251 WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.84058205
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example26/
H A Dbenchmark.out.default.inp=gaas.win160 | Write xyz WF centres to file : F |
249 WF centre and spread 1 ( -0.857524, 0.857524, 0.857524 ) 1.80463310
250 WF centre and spread 2 ( 0.857524, -0.857524, 0.857524 ) 1.80463311
251 WF centre and spread 3 ( 0.857524, 0.857524, -0.857524 ) 1.80463311
252 WF centre and spread 4 ( -0.857524, -0.857524, -0.857524 ) 1.80463311
259 WF centre and spread 1 ( -0.853260, 0.853260, 0.853260 ) 1.70201498
260 WF centre and spread 2 ( 0.857352, -0.857352, 0.862454 ) 1.84658331
261 WF centre and spread 3 ( 0.857352, 0.862454, -0.857352 ) 1.84658331
262 WF centre and spread 4 ( -0.862454, -0.857352, -0.857352 ) 1.84658331
270 WF centre and spread 1 ( -0.846141, 0.846141, 0.846141 ) 1.61013956
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_benzene_gamma_valcond/
H A Dbenchmark.out.default.inp=benzene.win179 | Write xyz WF centres to file : F |
1192 WF centre and spread 1 ( -1.236854, -7.880696, -2.750304 ) 10.67796060
1193 WF centre and spread 2 ( -7.179444, 7.748161, 7.934057 ) 1.54679599
1194 WF centre and spread 3 ( 5.984394, -6.883538, 7.639805 ) 8.50620927
1195 WF centre and spread 4 ( 6.350176, 6.634789, -7.852236 ) 9.17105746
1196 WF centre and spread 5 ( 6.962469, 7.751526, 7.930629 ) 2.79747334
1197 WF centre and spread 6 ( 6.316274, 7.231630, 7.936817 ) 1.54917862
1198 WF centre and spread 7 ( 6.741545, 7.821601, -7.904281 ) 3.91777889
1199 WF centre and spread 8 ( 6.540941, 4.687198, -0.070888 ) 11.76855801
1200 WF centre and spread 9 ( 7.610704, -6.903439, 7.835215 ) 1.98722996
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_precond_1/
H A Dbenchmark.out.default.inp=gaas1.win152 | Write xyz WF centres to file : F |
238 WF centre and spread 1 ( -0.701746, 0.570379, 0.499030 ) 5.16549856
239 WF centre and spread 2 ( -0.379603, 0.450691, 0.341350 ) 8.86569691
240 WF centre and spread 3 ( -0.614397, -0.007629, 0.610481 ) 8.41724875
241 WF centre and spread 4 ( -0.242415, 0.139555, 0.457778 ) 7.90593178
248 WF centre and spread 1 ( -0.740978, 0.646848, 0.601418 ) 4.48036126
249 WF centre and spread 2 ( -0.264054, 0.458471, 0.422332 ) 6.63092487
250 WF centre and spread 3 ( -0.599261, 0.035697, 0.645145 ) 6.84139266
251 WF centre and spread 4 ( -0.264720, 0.124706, 0.419258 ) 6.63671571
259 WF centre and spread 1 ( 0.036985, -0.042785, 0.510853 ) 4.53409441
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_precond_2/
H A Dbenchmark.out.default.inp=gaas2.win152 | Write xyz WF centres to file : F |
238 WF centre and spread 1 ( -0.701746, 0.570379, 0.499030 ) 5.16549856
239 WF centre and spread 2 ( -0.379603, 0.450691, 0.341350 ) 8.86569691
240 WF centre and spread 3 ( -0.614397, -0.007629, 0.610481 ) 8.41724875
241 WF centre and spread 4 ( -0.242415, 0.139555, 0.457778 ) 7.90593178
248 WF centre and spread 1 ( -0.740978, 0.646848, 0.601418 ) 4.48036126
249 WF centre and spread 2 ( -0.264054, 0.458471, 0.422332 ) 6.63092487
250 WF centre and spread 3 ( -0.599261, 0.035697, 0.645145 ) 6.84139266
251 WF centre and spread 4 ( -0.264720, 0.124706, 0.419258 ) 6.63671571
259 WF centre and spread 1 ( 0.036985, -0.042785, 0.510853 ) 4.53409441
[all …]
/dports/science/wannier90/wannier90-3.1.0/utility/w90vdw/examples/benzene_s_val/ref/
H A Dbenzene_s_val.wout191 | Write xyz WF centres to file : T |
297 WF centre and spread 1 ( 27.990372, 43.306950, 15.001891 ) 2.22044942
298 WF centre and spread 2 ( 14.762893, 16.023392, 15.524730 ) 4.30653108
299 WF centre and spread 3 ( 29.829128, 39.919112, 23.505626 ) 2.96273453
300 WF centre and spread 4 ( 25.976067, 39.817740, 15.001860 ) 2.22062610
301 WF centre and spread 5 ( 30.004674, 39.817753, 15.001870 ) 2.22067100
302 WF centre and spread 6 ( 26.151588, 22.598601, 23.505624 ) 152.90227748
303 WF centre and spread 7 ( 26.221797, 24.681355, 14.467069 ) 154.50022563
304 WF centre and spread 8 ( 27.990394, 38.938467, 14.467026 ) 4.33604093
305 WF centre and spread 9 ( 14.758918, 16.021117, 14.467079 ) 4.33624625
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic/reference/
H A DTe.wout155 | Write xyz WF centres to file : F |
302 WF centre and spread 1 ( 0.593580, 1.062356, -0.010413 ) 2.85523291
303 WF centre and spread 2 ( 0.660660, 1.065092, 0.000886 ) 2.71835721
304 WF centre and spread 3 ( 0.599167, 1.071386, 0.009561 ) 2.52598507
305 WF centre and spread 4 ( -1.252716, -0.021618, 1.974110 ) 2.93581441
306 WF centre and spread 5 ( -1.263090, 0.042972, 1.986958 ) 2.69608965
307 WF centre and spread 6 ( -1.177078, -0.015576, 1.991583 ) 2.48746074
308 WF centre and spread 7 ( 0.600141, -1.079410, 3.934985 ) 2.90244599
309 WF centre and spread 8 ( 0.640897, -1.082725, 3.971781 ) 2.70733559
310 WF centre and spread 9 ( 0.616332, -1.030024, 4.024744 ) 2.51361172
[all …]
/dports/science/wannier90/wannier90-3.1.0/utility/w90vdw/examples/benzene_s_cond/ref/
H A Dbenzene_s_cond.wout197 | Write xyz WF centres to file : T |
450 WF centre and spread 1 ( 12.990388, 17.271607, 14.999991 ) 2.19374812
451 WF centre and spread 2 ( 11.023347, 13.864273, 14.999990 ) 2.19404948
452 WF centre and spread 3 ( 14.957412, 13.864292, 14.999990 ) 2.19406825
453 WF centre and spread 4 ( 11.023345, 16.135723, 14.999990 ) 2.19404675
454 WF centre and spread 5 ( 12.990385, 12.728390, 14.999991 ) 2.19374531
455 WF centre and spread 6 ( 14.957411, 16.135706, 14.999990 ) 2.19407151
456 WF centre and spread 7 ( 10.975778, 11.511343, 15.000885 ) 2.24043742
457 WF centre and spread 8 ( 15.004976, 11.511338, 15.000885 ) 2.24041998
458 WF centre and spread 9 ( 17.018601, 14.999999, 15.000885 ) 2.23970606
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example01/
H A Dbenchmark.out.default.inp=gaas.win136 | Write xyz WF centres to file : F |
222 WF centre and spread 1 ( -0.866632, 1.973462, 1.973462 ) 1.11720303
223 WF centre and spread 2 ( -0.866632, 0.866632, 0.866632 ) 1.11720303
224 WF centre and spread 3 ( -1.973462, 1.973462, 0.866632 ) 1.11720303
225 WF centre and spread 4 ( -1.973462, 0.866632, 1.973462 ) 1.11720303
232 WF centre and spread 1 ( -0.866253, 1.973841, 1.973841 ) 1.11672024
233 WF centre and spread 2 ( -0.866253, 0.866253, 0.866253 ) 1.11672024
234 WF centre and spread 3 ( -1.973841, 1.973841, 0.866253 ) 1.11672024
235 WF centre and spread 4 ( -1.973841, 0.866253, 1.973841 ) 1.11672024
243 WF centre and spread 1 ( -0.866253, 1.973841, 1.973841 ) 1.11672024
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example07/
H A Dbenchmark.out.default.inp=silane.win139 | Write xyz WF centres to file : F |
234 WF centre and spread 1 ( 0.762491, 0.762491, 0.762491 ) 1.01124496
235 WF centre and spread 2 ( 0.762490, -0.762490, -0.762491 ) 1.01124496
236 WF centre and spread 3 ( -0.762491, 0.762491, -0.762491 ) 1.01124409
237 WF centre and spread 4 ( -0.762489, -0.762489, 0.762489 ) 1.01124678
244 WF centre and spread 1 ( 0.762491, 0.762491, 0.762490 ) 1.01124507
245 WF centre and spread 2 ( 0.762490, -0.762490, -0.762491 ) 1.01124503
246 WF centre and spread 3 ( -0.762491, 0.762491, -0.762491 ) 1.01124452
247 WF centre and spread 4 ( -0.762489, -0.762489, 0.762489 ) 1.01124616
255 WF centre and spread 1 ( 0.762491, 0.762491, 0.762490 ) 1.01124507
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example02/
H A Dbenchmark.out.default.inp=lead.win135 | Write xyz WF centres to file : F |
221 WF centre and spread 1 ( 0.397918, 0.397918, 0.397918 ) 1.99617142
222 WF centre and spread 2 ( 0.397918, -0.397918, -0.397918 ) 1.99617142
223 WF centre and spread 3 ( -0.397918, 0.397918, -0.397918 ) 1.99617142
224 WF centre and spread 4 ( -0.397918, -0.397918, 0.397918 ) 1.99617142
231 WF centre and spread 1 ( 0.397237, 0.397237, 0.397237 ) 1.94037821
232 WF centre and spread 2 ( 0.397237, -0.397237, -0.397237 ) 1.94037821
233 WF centre and spread 3 ( -0.397237, 0.397237, -0.397237 ) 1.94037822
234 WF centre and spread 4 ( -0.397237, -0.397237, 0.397237 ) 1.94037822
242 WF centre and spread 1 ( 0.397116, 0.397116, 0.397116 ) 1.93788029
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/WAN90_example/reference/
H A Ddiamond.sa.wout136 | Write xyz WF centres to file : F |
246 WF centre and spread 1 ( -0.000151, 0.000151, 0.000151 ) 4.43516037
247 WF centre and spread 2 ( -0.549699, 0.549699, -0.292073 ) 1.31831922
248 WF centre and spread 3 ( 0.292073, 0.549699, 0.549699 ) 1.31831922
249 WF centre and spread 4 ( -0.549699, -0.292073, 0.549699 ) 1.31831920
256 WF centre and spread 1 ( 0.204804, -0.204804, -0.204804 ) 3.53879720
257 WF centre and spread 2 ( -0.505450, 0.505450, -0.286677 ) 1.72955947
258 WF centre and spread 3 ( 0.286677, 0.505450, 0.505450 ) 1.72955951
259 WF centre and spread 4 ( -0.505450, -0.286677, 0.505450 ) 1.72955950
267 WF centre and spread 1 ( 0.125259, -0.125259, -0.125259 ) 2.97567424
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_na_chain_gamma/
H A Dbenchmark.out.default.inp=Na_chain.win190 | Write xyz WF centres to file : F |
229 | Plotting Hamiltonian in WF basis : F |
237 | Centre of the unit cell to which WF are translated (fract. coords): |
967 WF centre and spread 1 ( -0.977997, 5.000001, 5.000000 ) 9.15745787
968 WF centre and spread 2 ( 2.022002, 4.999999, 4.999999 ) 9.15745259
969 WF centre and spread 3 ( 5.022002, 4.999997, 5.000000 ) 9.15747253
970 WF centre and spread 4 ( 8.022001, 4.999997, 4.999999 ) 9.15749049
971 WF centre and spread 5 ( 11.022002, 5.000000, 4.999999 ) 9.15749617
972 WF centre and spread 6 ( 14.022004, 5.000000, 5.000001 ) 9.15748291
973 WF centre and spread 7 ( 17.021996, 4.999999, 5.000002 ) 9.15750702
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example11_2/
H A Dbenchmark.out.default.inp=silicon.win257 | Write xyz WF centres to file : F |
547 WF centre and spread 1 ( 3.367924, 3.367924, 3.367924 ) 7.52334384
548 WF centre and spread 2 ( 3.367924, 1.732076, 1.732076 ) 7.52334383
549 WF centre and spread 3 ( 1.732076, 3.367924, 1.732076 ) 7.52334385
550 WF centre and spread 4 ( 1.732076, 1.732076, 3.367924 ) 7.52334386
551 WF centre and spread 5 ( 0.438091, 0.438091, 0.438091 ) 8.65287753
552 WF centre and spread 6 ( 0.438091, -0.438091, -0.438091 ) 8.65287754
553 WF centre and spread 7 ( -0.438091, 0.438091, -0.438091 ) 8.65287755
554 WF centre and spread 8 ( -0.438091, -0.438091, 0.438091 ) 8.65287756
561 WF centre and spread 1 ( 3.404275, 3.404275, 3.404275 ) 7.28660908
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/data/refs/wannier90/
H A Dexample01_gaas.wout154 | Write xyz WF centres to file : F |
240 WF centre and spread 1 ( -0.866632, 1.973462, 1.973462 ) 1.11720303
241 WF centre and spread 2 ( -0.866632, 0.866632, 0.866632 ) 1.11720303
242 WF centre and spread 3 ( -1.973462, 1.973462, 0.866632 ) 1.11720303
243 WF centre and spread 4 ( -1.973462, 0.866632, 1.973462 ) 1.11720303
250 WF centre and spread 1 ( -0.866253, 1.973841, 1.973841 ) 1.11672024
251 WF centre and spread 2 ( -0.866253, 0.866253, 0.866253 ) 1.11672024
252 WF centre and spread 3 ( -1.973841, 1.973841, 0.866253 ) 1.11672024
253 WF centre and spread 4 ( -1.973841, 0.866253, 1.973841 ) 1.11672024
261 WF centre and spread 1 ( -0.866253, 1.973841, 1.973841 ) 1.11672024
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example05/
H A Dbenchmark.out.default.inp=diamond.win138 | Write xyz WF centres to file : F |
230 WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.58137959
231 WF centre and spread 2 ( -0.806995, 0.806995, -0.000000 ) 0.58137959
232 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58137959
233 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58137959
240 WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.58023201
241 WF centre and spread 2 ( -0.806995, 0.806995, -0.000000 ) 0.58023201
242 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58023201
243 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58023201
251 WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.58022631
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example02_restart/
H A Dbenchmark.out.default.inp=lead.win153 | Write xyz WF centres to file : F |
233 WF centre and spread 1 ( 0.397070, 0.397070, 0.397070 ) 1.93781315
234 WF centre and spread 2 ( 0.397070, -0.397070, -0.397070 ) 1.93781315
235 WF centre and spread 3 ( -0.397070, 0.397070, -0.397070 ) 1.93781315
236 WF centre and spread 4 ( -0.397070, -0.397070, 0.397070 ) 1.93781315
243 WF centre and spread 1 ( 0.397070, 0.397070, 0.397070 ) 1.93781315
244 WF centre and spread 2 ( 0.397070, -0.397070, -0.397070 ) 1.93781315
245 WF centre and spread 3 ( -0.397070, 0.397070, -0.397070 ) 1.93781315
246 WF centre and spread 4 ( -0.397070, -0.397070, 0.397070 ) 1.93781315
254 WF centre and spread 1 ( 0.397070, 0.397070, 0.397070 ) 1.93781315
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/W90_open_grid_example/reference/
H A Ddiamond.sa.wout152 | Write xyz WF centres to file : F |
238 WF centre and spread 1 ( 0.000027, -0.000027, -0.000027 ) 4.43725787
239 WF centre and spread 2 ( -0.549747, 0.549747, -0.291910 ) 1.31867548
240 WF centre and spread 3 ( 0.291910, 0.549747, 0.549747 ) 1.31867547
241 WF centre and spread 4 ( -0.549747, -0.291910, 0.549747 ) 1.31867549
248 WF centre and spread 1 ( 0.204771, -0.204771, -0.204771 ) 3.53852648
249 WF centre and spread 2 ( -0.505483, 0.505483, -0.286522 ) 1.72972542
250 WF centre and spread 3 ( 0.286522, 0.505483, 0.505483 ) 1.72972542
251 WF centre and spread 4 ( -0.505483, -0.286522, 0.505483 ) 1.72972542
259 WF centre and spread 1 ( 0.125268, -0.125268, -0.125268 ) 2.97793820
[all …]

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