! Pwscf input file created with ciftopw.py ! Compound: Li2WO4 &control calculation = 'bands' prefix = 'Li2WO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7967342847422199 celldm(2) = 1.0000000000000000 celldm(3) = 0.8740876028043625 celldm(4) = 0.0086399771732057 celldm(5) = 0.0086399771732057 celldm(6) = 0.4569991489312817 nat = 14 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 291 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 -0.00000000 1.0 0.03030303 0.03030303 -0.00000000 1.0 0.04545455 0.04545455 -0.00000000 1.0 0.06060606 0.06060606 -0.00000000 1.0 0.07575758 0.07575758 -0.00000000 1.0 0.09090909 0.09090909 -0.00000000 1.0 0.10606061 0.10606061 -0.00000000 1.0 0.12121212 0.12121212 -0.00000000 1.0 0.13636364 0.13636364 -0.00000000 1.0 0.15151515 0.15151515 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.18181818 0.18181818 -0.00000000 1.0 0.19696970 0.19696970 0.00000000 1.0 0.21212121 0.21212121 -0.00000000 1.0 0.22727273 0.22727273 -0.00000000 1.0 0.24242424 0.24242424 -0.00000000 1.0 0.25757576 0.25757576 -0.00000000 1.0 0.27272727 0.27272727 -0.00000000 1.0 0.28787879 0.28787879 -0.00000000 1.0 0.30303030 0.30303030 -0.00000000 1.0 0.31818182 0.31818182 -0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.34848485 0.34848485 -0.00000000 1.0 0.36363636 0.36363636 -0.00000000 1.0 0.37878788 0.37878788 -0.00000000 1.0 0.39393939 0.39393939 0.00000000 1.0 0.40909091 0.40909091 -0.00000000 1.0 0.42424242 0.42424242 -0.00000000 1.0 0.43939394 0.43939394 -0.00000000 1.0 0.45454545 0.45454545 -0.00000000 1.0 0.46969697 0.46969697 -0.00000000 1.0 0.48484848 0.48484848 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50015286 0.50015286 0.01546461 1.0 0.50030572 0.50030572 0.03092921 1.0 0.50045858 0.50045858 0.04639382 1.0 0.50061144 0.50061144 0.06185842 1.0 0.50076430 0.50076430 0.07732303 1.0 0.50091717 0.50091717 0.09278763 1.0 0.50107003 0.50107003 0.10825224 1.0 0.50122289 0.50122289 0.12371685 1.0 0.50137575 0.50137575 0.13918145 1.0 0.50152861 0.50152861 0.15464606 1.0 0.50168147 0.50168147 0.17011066 1.0 0.50183433 0.50183433 0.18557527 1.0 0.50198719 0.50198719 0.20103988 1.0 0.50214005 0.50214005 0.21650448 1.0 0.50229291 0.50229291 0.23196909 1.0 0.50244577 0.50244577 0.24743369 1.0 0.50259864 0.50259864 0.26289830 1.0 0.50275150 0.50275150 0.27836290 1.0 0.50290436 0.50290436 0.29382751 1.0 0.50305722 0.50305722 0.30929212 1.0 0.50321008 0.50321008 0.32475672 1.0 0.50336294 0.50336294 0.34022133 1.0 0.50351580 0.50351580 0.35568593 1.0 0.50366866 0.50366866 0.37115054 1.0 0.50382152 0.50382152 0.38661515 1.0 0.50397438 0.50397438 0.40207975 1.0 0.50412725 0.50412725 0.41754436 1.0 0.50428011 0.50428011 0.43300896 1.0 0.50443297 0.50443297 0.44847357 1.0 0.50458583 0.50458583 0.46393817 1.0 0.50473869 0.50473869 0.47940278 1.0 0.50489155 0.50489155 0.49486739 1.0 0.50489155 0.50489155 0.49486739 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50933303 0.49066697 0.50000000 1.0 0.51866605 0.48133395 0.50000000 1.0 0.52799908 0.47200092 0.50000000 1.0 0.53733211 0.46266789 0.50000000 1.0 0.54666513 0.45333487 0.50000000 1.0 0.55599816 0.44400184 0.50000000 1.0 0.56533119 0.43466881 0.50000000 1.0 0.57466421 0.42533579 0.50000000 1.0 0.58399724 0.41600276 0.50000000 1.0 0.59333027 0.40666973 0.50000000 1.0 0.60266329 0.39733671 0.50000000 1.0 0.61199632 0.38800368 0.50000000 1.0 0.62132935 0.37867065 0.50000000 1.0 0.63066237 0.36933763 0.50000000 1.0 0.63999540 0.36000460 0.50000000 1.0 0.64932843 0.35067157 0.50000000 1.0 0.65866145 0.34133855 0.50000000 1.0 0.34133855 -0.34133855 0.50000000 1.0 0.33211318 -0.33211318 0.50000000 1.0 0.32288781 -0.32288781 0.50000000 1.0 0.31366245 -0.31366245 0.50000000 1.0 0.30443708 -0.30443708 0.50000000 1.0 0.29521172 -0.29521172 0.50000000 1.0 0.28598635 -0.28598635 0.50000000 1.0 0.27676098 -0.27676098 0.50000000 1.0 0.26753562 -0.26753562 0.50000000 1.0 0.25831025 -0.25831025 0.50000000 1.0 0.24908489 -0.24908489 0.50000000 1.0 0.23985952 -0.23985952 0.50000000 1.0 0.23063415 -0.23063415 0.50000000 1.0 0.22140879 -0.22140879 0.50000000 1.0 0.21218342 -0.21218342 0.50000000 1.0 0.20295806 -0.20295806 0.50000000 1.0 0.19373269 -0.19373269 0.50000000 1.0 0.18450732 -0.18450732 0.50000000 1.0 0.17528196 -0.17528196 0.50000000 1.0 0.16605659 -0.16605659 0.50000000 1.0 0.15683122 -0.15683122 0.50000000 1.0 0.14760586 -0.14760586 0.50000000 1.0 0.13838049 -0.13838049 0.50000000 1.0 0.12915513 -0.12915513 0.50000000 1.0 0.11992976 -0.11992976 0.50000000 1.0 0.11070439 -0.11070439 0.50000000 1.0 0.10147903 -0.10147903 0.50000000 1.0 0.09225366 -0.09225366 0.50000000 1.0 0.08302830 -0.08302830 0.50000000 1.0 0.07380293 -0.07380293 0.50000000 1.0 0.06457756 -0.06457756 0.50000000 1.0 0.05535220 -0.05535220 0.50000000 1.0 0.04612683 -0.04612683 0.50000000 1.0 0.03690146 -0.03690146 0.50000000 1.0 0.02767610 -0.02767610 0.50000000 1.0 0.01845073 -0.01845073 0.50000000 1.0 0.00922537 -0.00922537 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01547214 0.01547214 0.50016039 1.0 0.03094428 0.03094428 0.50032079 1.0 0.04641642 0.04641642 0.50048118 1.0 0.06188856 0.06188856 0.50064158 1.0 0.07736070 0.07736070 0.50080197 1.0 0.09283283 0.09283283 0.50096237 1.0 0.10830497 0.10830497 0.50112276 1.0 0.12377711 0.12377711 0.50128315 1.0 0.13924925 0.13924925 0.50144355 1.0 0.15472139 0.15472139 0.50160394 1.0 0.17019353 0.17019353 0.50176434 1.0 0.18566567 0.18566567 0.50192473 1.0 0.20113781 0.20113781 0.50208512 1.0 0.21660995 0.21660995 0.50224552 1.0 0.23208209 0.23208209 0.50240591 1.0 0.24755423 0.24755423 0.50256631 1.0 0.26302636 0.26302636 0.50272670 1.0 0.27849850 0.27849850 0.50288710 1.0 0.29397064 0.29397064 0.50304749 1.0 0.30944278 0.30944278 0.50320788 1.0 0.32491492 0.32491492 0.50336828 1.0 0.34038706 0.34038706 0.50352867 1.0 0.35585920 0.35585920 0.50368907 1.0 0.37133134 0.37133134 0.50384946 1.0 0.38680348 0.38680348 0.50400985 1.0 0.40227562 0.40227562 0.50417025 1.0 0.41774775 0.41774775 0.50433064 1.0 0.43321989 0.43321989 0.50449104 1.0 0.44869203 0.44869203 0.50465143 1.0 0.46416417 0.46416417 0.50481183 1.0 0.47963631 0.47963631 0.50497222 1.0 0.49510845 0.49510845 0.50513261 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50922467 0.49077533 -0.00000000 1.0 0.51844934 0.48155066 -0.00000000 1.0 0.52767400 0.47232600 -0.00000000 1.0 0.53689867 0.46310133 -0.00000000 1.0 0.54612334 0.45387666 -0.00000000 1.0 0.55534801 0.44465199 -0.00000000 1.0 0.56457267 0.43542733 -0.00000000 1.0 0.57379734 0.42620266 -0.00000000 1.0 0.58302201 0.41697799 0.00000000 1.0 0.59224668 0.40775332 0.00000000 1.0 0.60147135 0.39852865 0.00000000 1.0 0.61069601 0.38930399 0.00000000 1.0 0.61992068 0.38007932 0.00000000 1.0 0.62914535 0.37085465 0.00000000 1.0 0.63837002 0.36162998 0.00000000 1.0 0.64759468 0.35240532 0.00000000 1.0 0.65681935 0.34318065 0.00000000 1.0 0.34318065 -0.34318065 -0.00000000 1.0 0.33390550 -0.33390550 -0.00000000 1.0 0.32463034 -0.32463034 -0.00000000 1.0 0.31535519 -0.31535519 -0.00000000 1.0 0.30608004 -0.30608004 -0.00000000 1.0 0.29680488 -0.29680488 -0.00000000 1.0 0.28752973 -0.28752973 -0.00000000 1.0 0.27825458 -0.27825458 -0.00000000 1.0 0.26897943 -0.26897943 -0.00000000 1.0 0.25970427 -0.25970427 -0.00000000 1.0 0.25042912 -0.25042912 -0.00000000 1.0 0.24115397 -0.24115397 -0.00000000 1.0 0.23187882 -0.23187882 -0.00000000 1.0 0.22260366 -0.22260366 -0.00000000 1.0 0.21332851 -0.21332851 -0.00000000 1.0 0.20405336 -0.20405336 -0.00000000 1.0 0.19477821 -0.19477821 -0.00000000 1.0 0.18550305 -0.18550305 -0.00000000 1.0 0.17622790 -0.17622790 -0.00000000 1.0 0.16695275 -0.16695275 -0.00000000 1.0 0.15767759 -0.15767759 -0.00000000 1.0 0.14840244 -0.14840244 -0.00000000 1.0 0.13912729 -0.13912729 -0.00000000 1.0 0.12985214 -0.12985214 -0.00000000 1.0 0.12057698 -0.12057698 -0.00000000 1.0 0.11130183 -0.11130183 -0.00000000 1.0 0.10202668 -0.10202668 -0.00000000 1.0 0.09275153 -0.09275153 -0.00000000 1.0 0.08347637 -0.08347637 -0.00000000 1.0 0.07420122 -0.07420122 -0.00000000 1.0 0.06492607 -0.06492607 -0.00000000 1.0 0.05565092 -0.05565092 -0.00000000 1.0 0.04637576 -0.04637576 -0.00000000 1.0 0.03710061 -0.03710061 -0.00000000 1.0 0.02782546 -0.02782546 -0.00000000 1.0 0.01855031 -0.01855031 -0.00000000 1.0 0.00927515 -0.00927515 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 -0.00000000 1.0 0.03225806 0.00000000 -0.00000000 1.0 0.04838710 0.00000000 -0.00000000 1.0 0.06451613 0.00000000 -0.00000000 1.0 0.08064516 0.00000000 -0.00000000 1.0 0.09677419 0.00000000 -0.00000000 1.0 0.11290323 0.00000000 -0.00000000 1.0 0.12903226 0.00000000 -0.00000000 1.0 0.14516129 0.00000000 -0.00000000 1.0 0.16129032 0.00000000 -0.00000000 1.0 0.17741935 0.00000000 -0.00000000 1.0 0.19354839 0.00000000 -0.00000000 1.0 0.20967742 -0.00000000 -0.00000000 1.0 0.22580645 0.00000000 -0.00000000 1.0 0.24193548 0.00000000 -0.00000000 1.0 0.25806452 0.00000000 -0.00000000 1.0 0.27419355 0.00000000 -0.00000000 1.0 0.29032258 0.00000000 -0.00000000 1.0 0.30645161 0.00000000 -0.00000000 1.0 0.32258065 0.00000000 -0.00000000 1.0 0.33870968 -0.00000000 -0.00000000 1.0 0.35483871 0.00000000 -0.00000000 1.0 0.37096774 0.00000000 -0.00000000 1.0 0.38709677 0.00000000 -0.00000000 1.0 0.40322581 0.00000000 -0.00000000 1.0 0.41935484 -0.00000000 -0.00000000 1.0 0.43548387 -0.00000000 -0.00000000 1.0 0.45161290 0.00000000 -0.00000000 1.0 0.46774194 -0.00000000 -0.00000000 1.0 0.48387097 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48863636 -0.00000000 0.48863636 1.0 0.47727273 -0.00000000 0.47727273 1.0 0.46590909 0.00000000 0.46590909 1.0 0.45454545 0.00000000 0.45454545 1.0 0.44318182 -0.00000000 0.44318182 1.0 0.43181818 0.00000000 0.43181818 1.0 0.42045455 -0.00000000 0.42045455 1.0 0.40909091 -0.00000000 0.40909091 1.0 0.39772727 -0.00000000 0.39772727 1.0 0.38636364 0.00000000 0.38636364 1.0 0.37500000 -0.00000000 0.37500000 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35227273 -0.00000000 0.35227273 1.0 0.34090909 0.00000000 0.34090909 1.0 0.32954545 -0.00000000 0.32954545 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30681818 0.00000000 0.30681818 1.0 0.29545455 -0.00000000 0.29545455 1.0 0.28409091 -0.00000000 0.28409091 1.0 0.27272727 0.00000000 0.27272727 1.0 0.26136364 -0.00000000 0.26136364 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23863636 -0.00000000 0.23863636 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21590909 0.00000000 0.21590909 1.0 0.20454545 -0.00000000 0.20454545 1.0 0.19318182 0.00000000 0.19318182 1.0 0.18181818 0.00000000 0.18181818 1.0 0.17045455 0.00000000 0.17045455 1.0 0.15909091 -0.00000000 0.15909091 1.0 0.14772727 -0.00000000 0.14772727 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11363636 0.00000000 0.11363636 1.0 0.10227273 0.00000000 0.10227273 1.0 0.09090909 -0.00000000 0.09090909 1.0 0.07954545 0.00000000 0.07954545 1.0 0.06818182 0.00000000 0.06818182 1.0 0.05681818 0.00000000 0.05681818 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.03409091 0.00000000 0.03409091 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.01136364 0.00000000 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0