! Pwscf input file created with ciftopw.py ! Compound: LiHF2 &control calculation = 'bands' prefix = 'LiHF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9289552980249969 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.7981100233340115 celldm(5) = 0.7981100233340115 celldm(6) = 0.7981100233340116 nat = 4 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 413 0.00000000 0.00000000 0.00000000 1.0 0.00806452 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.02419355 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04032258 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.05645161 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.07258065 -0.00000000 0.00000000 1.0 0.08064516 0.00000000 0.00000000 1.0 0.08870968 0.00000000 0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 0.10483871 0.00000000 0.00000000 1.0 0.11290323 0.00000000 0.00000000 1.0 0.12096774 0.00000000 0.00000000 1.0 0.12903226 0.00000000 0.00000000 1.0 0.13709677 0.00000000 0.00000000 1.0 0.14516129 -0.00000000 0.00000000 1.0 0.15322581 0.00000000 0.00000000 1.0 0.16129032 0.00000000 0.00000000 1.0 0.16935484 0.00000000 0.00000000 1.0 0.17741935 0.00000000 0.00000000 1.0 0.18548387 0.00000000 0.00000000 1.0 0.19354839 0.00000000 0.00000000 1.0 0.20161290 0.00000000 0.00000000 1.0 0.20967742 0.00000000 0.00000000 1.0 0.21774194 0.00000000 0.00000000 1.0 0.22580645 0.00000000 0.00000000 1.0 0.23387097 0.00000000 0.00000000 1.0 0.24193548 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.25806452 0.00000000 0.00000000 1.0 0.26612903 0.00000000 0.00000000 1.0 0.27419355 0.00000000 0.00000000 1.0 0.28225806 0.00000000 0.00000000 1.0 0.29032258 -0.00000000 0.00000000 1.0 0.29838710 0.00000000 0.00000000 1.0 0.30645161 0.00000000 0.00000000 1.0 0.31451613 0.00000000 0.00000000 1.0 0.32258065 0.00000000 0.00000000 1.0 0.33064516 0.00000000 0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.34677419 0.00000000 0.00000000 1.0 0.35483871 0.00000000 0.00000000 1.0 0.36290323 0.00000000 0.00000000 1.0 0.37096774 0.00000000 0.00000000 1.0 0.37903226 0.00000000 0.00000000 1.0 0.38709677 0.00000000 0.00000000 1.0 0.39516129 0.00000000 0.00000000 1.0 0.40322581 0.00000000 0.00000000 1.0 0.41129032 0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 0.42741935 0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.44354839 0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.45967742 0.00000000 0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.47580645 0.00000000 0.00000000 1.0 0.48387097 0.00000000 0.00000000 1.0 0.49193548 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00469726 -0.00469726 1.0 0.50000000 0.00939452 -0.00939452 1.0 0.50000000 0.01409178 -0.01409178 1.0 0.50000000 0.01878904 -0.01878904 1.0 0.50000000 0.02348630 -0.02348630 1.0 0.50000000 0.02818356 -0.02818356 1.0 0.50000000 0.03288082 -0.03288082 1.0 0.50000000 0.03757808 -0.03757808 1.0 0.50000000 0.04227534 -0.04227534 1.0 0.50000000 0.04697261 -0.04697261 1.0 0.50000000 0.05166987 -0.05166987 1.0 0.50000000 0.05636713 -0.05636713 1.0 0.50000000 0.06106439 -0.06106439 1.0 0.50000000 0.06576165 -0.06576165 1.0 0.50000000 0.07045891 -0.07045891 1.0 0.50000000 0.07515617 -0.07515617 1.0 0.50000000 0.07985343 -0.07985343 1.0 0.50000000 0.08455069 -0.08455069 1.0 0.50000000 0.08924795 -0.08924795 1.0 0.50000000 0.09394521 -0.09394521 1.0 0.50000000 0.09864247 -0.09864247 1.0 0.50000000 0.10333973 -0.10333973 1.0 0.50000000 0.10803699 -0.10803699 1.0 0.50000000 0.11273425 -0.11273425 1.0 0.50000000 0.11743151 -0.11743151 1.0 0.50000000 0.12212877 -0.12212877 1.0 0.50000000 0.12682603 -0.12682603 1.0 0.50000000 0.13152329 -0.13152329 1.0 0.50000000 0.13622056 -0.13622056 1.0 0.50000000 0.14091782 -0.14091782 1.0 0.50000000 0.14561508 -0.14561508 1.0 0.50000000 0.15031234 -0.15031234 1.0 0.50000000 0.15500960 -0.15500960 1.0 0.50000000 0.15970686 -0.15970686 1.0 0.50000000 0.16440412 -0.16440412 1.0 0.50000000 0.16910138 -0.16910138 1.0 0.50000000 0.17379864 -0.17379864 1.0 0.50000000 0.17849590 -0.17849590 1.0 0.50000000 0.18319316 -0.18319316 1.0 0.50000000 0.18789042 -0.18789042 1.0 0.50000000 0.19258768 -0.19258768 1.0 0.80741232 0.50000000 0.19258768 1.0 0.80268290 0.50000000 0.19731710 1.0 0.79795348 0.50000000 0.20204652 1.0 0.79322406 0.50000000 0.20677594 1.0 0.78849464 0.50000000 0.21150536 1.0 0.78376522 0.50000000 0.21623478 1.0 0.77903580 0.50000000 0.22096420 1.0 0.77430638 0.50000000 0.22569362 1.0 0.76957696 0.50000000 0.23042304 1.0 0.76484754 0.50000000 0.23515246 1.0 0.76011812 0.50000000 0.23988188 1.0 0.75538870 0.50000000 0.24461130 1.0 0.75065927 0.50000000 0.24934073 1.0 0.74592985 0.50000000 0.25407015 1.0 0.74120043 0.50000000 0.25879957 1.0 0.73647101 0.50000000 0.26352899 1.0 0.73174159 0.50000000 0.26825841 1.0 0.72701217 0.50000000 0.27298783 1.0 0.72228275 0.50000000 0.27771725 1.0 0.71755333 0.50000000 0.28244667 1.0 0.71282391 0.50000000 0.28717609 1.0 0.70809449 0.50000000 0.29190551 1.0 0.70336507 0.50000000 0.29663493 1.0 0.69863565 0.50000000 0.30136435 1.0 0.69390623 0.50000000 0.30609377 1.0 0.68917681 0.50000000 0.31082319 1.0 0.68444739 0.50000000 0.31555261 1.0 0.67971797 0.50000000 0.32028203 1.0 0.67498855 0.50000000 0.32501145 1.0 0.67025913 0.50000000 0.32974087 1.0 0.66552971 0.50000000 0.33447029 1.0 0.66080029 0.50000000 0.33919971 1.0 0.65607087 0.50000000 0.34392913 1.0 0.65134145 0.50000000 0.34865855 1.0 0.64661203 0.50000000 0.35338797 1.0 0.64188261 0.50000000 0.35811739 1.0 0.63715319 0.50000000 0.36284681 1.0 0.63242377 0.50000000 0.36757623 1.0 0.62769435 0.50000000 0.37230565 1.0 0.62296493 0.50000000 0.37703507 1.0 0.61823551 0.50000000 0.38176449 1.0 0.61350609 0.50000000 0.38649391 1.0 0.60877667 0.50000000 0.39122333 1.0 0.60404725 0.50000000 0.39595275 1.0 0.59931783 0.50000000 0.40068217 1.0 0.59458841 0.50000000 0.40541159 1.0 0.58985899 0.50000000 0.41014101 1.0 0.58512957 0.50000000 0.41487043 1.0 0.58040014 0.50000000 0.41959986 1.0 0.57567072 0.50000000 0.42432928 1.0 0.57094130 0.50000000 0.42905870 1.0 0.56621188 0.50000000 0.43378812 1.0 0.56148246 0.50000000 0.43851754 1.0 0.55675304 0.50000000 0.44324696 1.0 0.55202362 0.50000000 0.44797638 1.0 0.54729420 0.50000000 0.45270580 1.0 0.54256478 0.50000000 0.45743522 1.0 0.53783536 0.50000000 0.46216464 1.0 0.53310594 0.50000000 0.46689406 1.0 0.52837652 0.50000000 0.47162348 1.0 0.52364710 0.50000000 0.47635290 1.0 0.51891768 0.50000000 0.48108232 1.0 0.51418826 0.50000000 0.48581174 1.0 0.50945884 0.50000000 0.49054116 1.0 0.50472942 0.50000000 0.49527058 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48611111 0.48611111 0.48611111 1.0 0.47222222 0.47222222 0.47222222 1.0 0.45833333 0.45833333 0.45833333 1.0 0.44444444 0.44444444 0.44444444 1.0 0.43055556 0.43055556 0.43055556 1.0 0.41666667 0.41666667 0.41666667 1.0 0.40277778 0.40277778 0.40277778 1.0 0.38888889 0.38888889 0.38888889 1.0 0.37500000 0.37500000 0.37500000 1.0 0.36111111 0.36111111 0.36111111 1.0 0.34722222 0.34722222 0.34722222 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31944444 0.31944444 0.31944444 1.0 0.30555556 0.30555556 0.30555556 1.0 0.29166667 0.29166667 0.29166667 1.0 0.27777778 0.27777778 0.27777778 1.0 0.26388889 0.26388889 0.26388889 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23611111 0.23611111 0.23611111 1.0 0.22222222 0.22222222 0.22222222 1.0 0.20833333 0.20833333 0.20833333 1.0 0.19444444 0.19444444 0.19444444 1.0 0.18055556 0.18055556 0.18055556 1.0 0.16666667 0.16666667 0.16666667 1.0 0.15277778 0.15277778 0.15277778 1.0 0.13888889 0.13888889 0.13888889 1.0 0.12500000 0.12500000 0.12500000 1.0 0.11111111 0.11111111 0.11111111 1.0 0.09722222 0.09722222 0.09722222 1.0 0.08333333 0.08333333 0.08333333 1.0 0.06944444 0.06944444 0.06944444 1.0 0.05555556 0.05555556 0.05555556 1.0 0.04166667 0.04166667 0.04166667 1.0 0.02777778 0.02777778 0.02777778 1.0 0.01388889 0.01388889 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00474375 0.00000000 -0.00474375 1.0 0.00948750 0.00000000 -0.00948750 1.0 0.01423125 0.00000000 -0.01423125 1.0 0.01897500 0.00000000 -0.01897500 1.0 0.02371876 0.00000000 -0.02371876 1.0 0.02846251 0.00000000 -0.02846251 1.0 0.03320626 -0.00000000 -0.03320626 1.0 0.03795001 0.00000000 -0.03795001 1.0 0.04269376 0.00000000 -0.04269376 1.0 0.04743751 0.00000000 -0.04743751 1.0 0.05218126 0.00000000 -0.05218126 1.0 0.05692501 0.00000000 -0.05692501 1.0 0.06166877 0.00000000 -0.06166877 1.0 0.06641252 -0.00000000 -0.06641252 1.0 0.07115627 0.00000000 -0.07115627 1.0 0.07590002 0.00000000 -0.07590002 1.0 0.08064377 0.00000000 -0.08064377 1.0 0.08538752 0.00000000 -0.08538752 1.0 0.09013127 0.00000000 -0.09013127 1.0 0.09487502 0.00000000 -0.09487502 1.0 0.09961878 0.00000000 -0.09961878 1.0 0.10436253 0.00000000 -0.10436253 1.0 0.10910628 0.00000000 -0.10910628 1.0 0.11385003 0.00000000 -0.11385003 1.0 0.11859378 0.00000000 -0.11859378 1.0 0.12333753 0.00000000 -0.12333753 1.0 0.12808128 0.00000000 -0.12808128 1.0 0.13282503 -0.00000000 -0.13282503 1.0 0.13756879 0.00000000 -0.13756879 1.0 0.14231254 0.00000000 -0.14231254 1.0 0.14705629 0.00000000 -0.14705629 1.0 0.15180004 0.00000000 -0.15180004 1.0 0.15654379 0.00000000 -0.15654379 1.0 0.16128754 0.00000000 -0.16128754 1.0 0.16603129 0.00000000 -0.16603129 1.0 0.17077504 0.00000000 -0.17077504 1.0 0.17551880 0.00000000 -0.17551880 1.0 0.18026255 0.00000000 -0.18026255 1.0 0.18500630 0.00000000 -0.18500630 1.0 0.18975005 0.00000000 -0.18975005 1.0 0.19449380 0.00000000 -0.19449380 1.0 0.19923755 0.00000000 -0.19923755 1.0 0.20398130 0.00000000 -0.20398130 1.0 0.20872505 0.00000000 -0.20872505 1.0 0.21346881 0.00000000 -0.21346881 1.0 0.21821256 0.00000000 -0.21821256 1.0 0.22295631 0.00000000 -0.22295631 1.0 0.22770006 0.00000000 -0.22770006 1.0 0.23244381 0.00000000 -0.23244381 1.0 0.23718756 0.00000000 -0.23718756 1.0 0.24193131 0.00000000 -0.24193131 1.0 0.24667506 0.00000000 -0.24667506 1.0 0.25141882 0.00000000 -0.25141882 1.0 0.25616257 0.00000000 -0.25616257 1.0 0.26090632 0.00000000 -0.26090632 1.0 0.26565007 -0.00000000 -0.26565007 1.0 0.27039382 0.00000000 -0.27039382 1.0 0.27513757 0.00000000 -0.27513757 1.0 0.27988132 0.00000000 -0.27988132 1.0 0.28462507 0.00000000 -0.28462507 1.0 0.28936883 0.00000000 -0.28936883 1.0 0.29411258 0.00000000 -0.29411258 1.0 0.29885633 0.00000000 -0.29885633 1.0 0.30360008 0.00000000 -0.30360008 1.0 0.30834383 0.00000000 -0.30834383 1.0 0.31308758 0.00000000 -0.31308758 1.0 0.31783133 0.00000000 -0.31783133 1.0 0.32257508 0.00000000 -0.32257508 1.0 0.32731884 0.00000000 -0.32731884 1.0 0.33206259 0.00000000 -0.33206259 1.0 0.33680634 0.00000000 -0.33680634 1.0 0.34155009 0.00000000 -0.34155009 1.0 0.34629384 0.00000000 -0.34629384 1.0 0.65370616 0.34629384 0.00000000 1.0 0.64904840 0.35095160 0.00000000 1.0 0.64439063 0.35560937 0.00000000 1.0 0.63973287 0.36026713 0.00000000 1.0 0.63507511 0.36492489 0.00000000 1.0 0.63041735 0.36958265 0.00000000 1.0 0.62575958 0.37424042 0.00000000 1.0 0.62110182 0.37889818 0.00000000 1.0 0.61644406 0.38355594 0.00000000 1.0 0.61178630 0.38821370 0.00000000 1.0 0.60712854 0.39287146 0.00000000 1.0 0.60247077 0.39752923 0.00000000 1.0 0.59781301 0.40218699 0.00000000 1.0 0.59315525 0.40684475 0.00000000 1.0 0.58849749 0.41150251 0.00000000 1.0 0.58383972 0.41616028 0.00000000 1.0 0.57918196 0.42081804 0.00000000 1.0 0.57452420 0.42547580 0.00000000 1.0 0.56986644 0.43013356 0.00000000 1.0 0.56520867 0.43479133 0.00000000 1.0 0.56055091 0.43944909 0.00000000 1.0 0.55589315 0.44410685 0.00000000 1.0 0.55123539 0.44876461 0.00000000 1.0 0.54657762 0.45342238 0.00000000 1.0 0.54191986 0.45808014 0.00000000 1.0 0.53726210 0.46273790 0.00000000 1.0 0.53260434 0.46739566 0.00000000 1.0 0.52794657 0.47205343 0.00000000 1.0 0.52328881 0.47671119 0.00000000 1.0 0.51863105 0.48136895 0.00000000 1.0 0.51397329 0.48602671 0.00000000 1.0 0.50931552 0.49068448 0.00000000 1.0 0.50465776 0.49534224 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51182355 0.51182355 0.01481444 1.0 0.52364710 0.52364710 0.02962887 1.0 0.53547065 0.53547065 0.04444331 1.0 0.54729420 0.54729420 0.05925775 1.0 0.55911775 0.55911775 0.07407219 1.0 0.57094130 0.57094130 0.08888662 1.0 0.58276485 0.58276485 0.10370106 1.0 0.59458841 0.59458841 0.11851550 1.0 0.60641196 0.60641196 0.13332993 1.0 0.61823551 0.61823551 0.14814437 1.0 0.63005906 0.63005906 0.16295881 1.0 0.64188261 0.64188261 0.17777324 1.0 0.65370616 0.65370616 0.19258768 1.0 0.65370616 0.65370616 0.19258768 1.0 0.65096141 0.65096141 0.19807719 1.0 0.64821665 0.64821665 0.20356669 1.0 0.64547190 0.64547190 0.20905620 1.0 0.64272715 0.64272715 0.21454570 1.0 0.63998239 0.63998239 0.22003521 1.0 0.63723764 0.63723764 0.22552472 1.0 0.63449289 0.63449289 0.23101422 1.0 0.63174814 0.63174814 0.23650373 1.0 0.62900338 0.62900338 0.24199323 1.0 0.62625863 0.62625863 0.24748274 1.0 0.62351388 0.62351388 0.25297224 1.0 0.62076913 0.62076913 0.25846175 1.0 0.61802437 0.61802437 0.26395126 1.0 0.61527962 0.61527962 0.26944076 1.0 0.61253487 0.61253487 0.27493027 1.0 0.60979011 0.60979011 0.28041977 1.0 0.60704536 0.60704536 0.28590928 1.0 0.60430061 0.60430061 0.29139878 1.0 0.60155586 0.60155586 0.29688829 1.0 0.59881110 0.59881110 0.30237780 1.0 0.59606635 0.59606635 0.30786730 1.0 0.59332160 0.59332160 0.31335681 1.0 0.59057684 0.59057684 0.31884631 1.0 0.58783209 0.58783209 0.32433582 1.0 0.58508734 0.58508734 0.32982532 1.0 0.58234259 0.58234259 0.33531483 1.0 0.57959783 0.57959783 0.34080434 1.0 0.57685308 0.57685308 0.34629384 1.0 0.57410833 0.57410833 0.35178335 1.0 0.57136357 0.57136357 0.35727285 1.0 0.56861882 0.56861882 0.36276236 1.0 0.56587407 0.56587407 0.36825186 1.0 0.56312932 0.56312932 0.37374137 1.0 0.56038456 0.56038456 0.37923087 1.0 0.55763981 0.55763981 0.38472038 1.0 0.55489506 0.55489506 0.39020989 1.0 0.55215030 0.55215030 0.39569939 1.0 0.54940555 0.54940555 0.40118890 1.0 0.54666080 0.54666080 0.40667840 1.0 0.54391605 0.54391605 0.41216791 1.0 0.54117129 0.54117129 0.41765741 1.0 0.53842654 0.53842654 0.42314692 1.0 0.53568179 0.53568179 0.42863643 1.0 0.53293703 0.53293703 0.43412593 1.0 0.53019228 0.53019228 0.43961544 1.0 0.52744753 0.52744753 0.44510494 1.0 0.52470278 0.52470278 0.45059445 1.0 0.52195802 0.52195802 0.45608395 1.0 0.51921327 0.51921327 0.46157346 1.0 0.51646852 0.51646852 0.46706297 1.0 0.51372376 0.51372376 0.47255247 1.0 0.51097901 0.51097901 0.47804198 1.0 0.50823426 0.50823426 0.48353148 1.0 0.50548951 0.50548951 0.48902099 1.0 0.50274475 0.50274475 0.49451049 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51229649 0.01385175 0.01385175 1.0 0.52459299 0.02770351 0.02770351 1.0 0.53688948 0.04155526 0.04155526 1.0 0.54918597 0.05540701 0.05540701 1.0 0.56148246 0.06925877 0.06925877 1.0 0.57377896 0.08311052 0.08311052 1.0 0.58607545 0.09696228 0.09696228 1.0 0.59837194 0.11081403 0.11081403 1.0 0.61066843 0.12466578 0.12466578 1.0 0.62296493 0.13851754 0.13851754 1.0 0.63526142 0.15236929 0.15236929 1.0 0.64755791 0.16622104 0.16622104 1.0 0.65985441 0.18007280 0.18007280 1.0 0.67215090 0.19392455 0.19392455 1.0 0.68444739 0.20777630 0.20777630 1.0 0.69674388 0.22162806 0.22162806 1.0 0.70904038 0.23547981 0.23547981 1.0 0.72133687 0.24933157 0.24933157 1.0 0.73363336 0.26318332 0.26318332 1.0 0.74592985 0.27703507 0.27703507 1.0 0.75822635 0.29088683 0.29088683 1.0 0.77052284 0.30473858 0.30473858 1.0 0.78281933 0.31859033 0.31859033 1.0 0.79511583 0.33244209 0.33244209 1.0 0.80741232 0.34629384 0.34629384 1.0