/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ESPRESSO/07-wannier/reference/ |
H A D | silicon.wout_bands | 124 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_benzene_gamma_val/ |
H A D | benchmark.out.default.inp=benzene.win | 176 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example04/ |
H A D | benchmark.out.default.inp=copper.win | 135 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_benzene_gamma_val_hexcell/ |
H A D | benchmark.out.default.inp=benzene.win | 164 | 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 …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/11-sig2wan/reference/ |
H A D | silicon.wout | 136 | 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/examples/diamond/epw/out.ref/ |
H A D | diam.wout | 365 | 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/examples/sic/epw/out.ref/ |
H A D | sic.wout | 358 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example21_As_sp/ |
H A D | benchmark.out.default.inp=GaAs.win | 140 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example26/ |
H A D | benchmark.out.default.inp=gaas.win | 160 | 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 D | benchmark.out.default.inp=benzene.win | 179 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_precond_1/ |
H A D | benchmark.out.default.inp=gaas1.win | 152 | 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 D | benchmark.out.default.inp=gaas2.win | 152 | 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 D | benzene_s_val.wout | 191 | 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 D | Te.wout | 155 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/utility/w90vdw/examples/benzene_s_cond/ref/ |
H A D | benzene_s_cond.wout | 197 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example01/ |
H A D | benchmark.out.default.inp=gaas.win | 136 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example07/ |
H A D | benchmark.out.default.inp=silane.win | 139 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example02/ |
H A D | benchmark.out.default.inp=lead.win | 135 | 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 D | diamond.sa.wout | 136 | 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 D | benchmark.out.default.inp=Na_chain.win | 190 | 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 D | benchmark.out.default.inp=silicon.win | 257 | 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 D | example01_gaas.wout | 154 | 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 D | benchmark.out.default.inp=diamond.win | 138 | 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 …]
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_example02_restart/ |
H A D | benchmark.out.default.inp=lead.win | 153 | 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/W90_open_grid_example/reference/ |
H A D | diamond.sa.wout | 152 | 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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