! Pwscf input file created with ciftopw.py ! Compound: HfO2 &control calculation = 'bands' prefix = 'HfO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7740407603057999 celldm(2) = 0.9890568810177488 celldm(3) = 1.0237036464173854 celldm(4) = 0.1595366023984864 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 286 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.03225806 1.0 0.00000000 0.00000000 0.04838710 1.0 0.00000000 0.00000000 0.06451613 1.0 0.00000000 0.00000000 0.08064516 1.0 0.00000000 0.00000000 0.09677419 1.0 0.00000000 0.00000000 0.11290323 1.0 0.00000000 0.00000000 0.12903226 1.0 0.00000000 0.00000000 0.14516129 1.0 0.00000000 0.00000000 0.16129032 1.0 0.00000000 0.00000000 0.17741935 1.0 0.00000000 0.00000000 0.19354839 1.0 0.00000000 0.00000000 0.20967742 1.0 0.00000000 0.00000000 0.22580645 1.0 0.00000000 0.00000000 0.24193548 1.0 0.00000000 0.00000000 0.25806452 1.0 0.00000000 0.00000000 0.27419355 1.0 0.00000000 0.00000000 0.29032258 1.0 0.00000000 0.00000000 0.30645161 1.0 0.00000000 0.00000000 0.32258065 1.0 0.00000000 0.00000000 0.33870968 1.0 0.00000000 0.00000000 0.35483871 1.0 0.00000000 0.00000000 0.37096774 1.0 0.00000000 0.00000000 0.38709677 1.0 0.00000000 0.00000000 0.40322581 1.0 0.00000000 0.00000000 0.41935484 1.0 0.00000000 0.00000000 0.43548387 1.0 0.00000000 0.00000000 0.45161290 1.0 0.00000000 0.00000000 0.46774194 1.0 0.00000000 0.00000000 0.48387097 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01607322 0.50265409 1.0 0.00000000 0.03214644 0.50530819 1.0 0.00000000 0.04821966 0.50796228 1.0 0.00000000 0.06429288 0.51061637 1.0 0.00000000 0.08036611 0.51327047 1.0 0.00000000 0.09643933 0.51592456 1.0 0.00000000 0.11251255 0.51857866 1.0 0.00000000 0.12858577 0.52123275 1.0 0.00000000 0.14465899 0.52388684 1.0 0.00000000 0.16073221 0.52654094 1.0 0.00000000 0.17680543 0.52919503 1.0 0.00000000 0.19287865 0.53184912 1.0 0.00000000 0.20895187 0.53450322 1.0 0.00000000 0.22502510 0.53715731 1.0 0.00000000 0.24109832 0.53981140 1.0 0.00000000 0.25717154 0.54246550 1.0 0.00000000 0.27324476 0.54511959 1.0 0.00000000 0.28931798 0.54777369 1.0 0.00000000 0.30539120 0.55042778 1.0 0.00000000 0.32146442 0.55308187 1.0 0.00000000 0.33753764 0.55573597 1.0 0.00000000 0.35361086 0.55839006 1.0 0.00000000 0.36968409 0.56104415 1.0 0.00000000 0.38575731 0.56369825 1.0 0.00000000 0.40183053 0.56635234 1.0 0.00000000 0.41790375 0.56900643 1.0 0.00000000 0.43397697 0.57166053 1.0 0.00000000 0.43397697 0.57166053 1.0 0.00000000 0.44340883 0.56142331 1.0 0.00000000 0.45284069 0.55118609 1.0 0.00000000 0.46227255 0.54094887 1.0 0.00000000 0.47170442 0.53071165 1.0 0.00000000 0.48113628 0.52047444 1.0 0.00000000 0.49056814 0.51023722 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01612903 0.50000000 0.50000000 1.0 0.03225806 0.50000000 0.50000000 1.0 0.04838710 0.50000000 0.50000000 1.0 0.06451613 0.50000000 0.50000000 1.0 0.08064516 0.50000000 0.50000000 1.0 0.09677419 0.50000000 0.50000000 1.0 0.11290323 0.50000000 0.50000000 1.0 0.12903226 0.50000000 0.50000000 1.0 0.14516129 0.50000000 0.50000000 1.0 0.16129032 0.50000000 0.50000000 1.0 0.17741935 0.50000000 0.50000000 1.0 0.19354839 0.50000000 0.50000000 1.0 0.20967742 0.50000000 0.50000000 1.0 0.22580645 0.50000000 0.50000000 1.0 0.24193548 0.50000000 0.50000000 1.0 0.25806452 0.50000000 0.50000000 1.0 0.27419355 0.50000000 0.50000000 1.0 0.29032258 0.50000000 0.50000000 1.0 0.30645161 0.50000000 0.50000000 1.0 0.32258065 0.50000000 0.50000000 1.0 0.33870968 0.50000000 0.50000000 1.0 0.35483871 0.50000000 0.50000000 1.0 0.37096774 0.50000000 0.50000000 1.0 0.38709677 0.50000000 0.50000000 1.0 0.40322581 0.50000000 0.50000000 1.0 0.41935484 0.50000000 0.50000000 1.0 0.43548387 0.50000000 0.50000000 1.0 0.45161290 0.50000000 0.50000000 1.0 0.46774194 0.50000000 0.50000000 1.0 0.48387097 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50943186 0.48976278 1.0 0.50000000 0.51886372 0.47952556 1.0 0.50000000 0.52829558 0.46928835 1.0 0.50000000 0.53772745 0.45905113 1.0 0.50000000 0.54715931 0.44881391 1.0 0.50000000 0.55659117 0.43857669 1.0 0.50000000 0.56602303 0.42833947 1.0 0.50000000 0.56602303 0.42833947 1.0 0.50000000 0.56348368 0.41186488 1.0 0.50000000 0.56094434 0.39539028 1.0 0.50000000 0.55840499 0.37891569 1.0 0.50000000 0.55586564 0.36244109 1.0 0.50000000 0.55332629 0.34596650 1.0 0.50000000 0.55078695 0.32949190 1.0 0.50000000 0.54824760 0.31301731 1.0 0.50000000 0.54570825 0.29654271 1.0 0.50000000 0.54316890 0.28006812 1.0 0.50000000 0.54062956 0.26359352 1.0 0.50000000 0.53809021 0.24711893 1.0 0.50000000 0.53555086 0.23064433 1.0 0.50000000 0.53301152 0.21416974 1.0 0.50000000 0.53047217 0.19769514 1.0 0.50000000 0.52793282 0.18122055 1.0 0.50000000 0.52539347 0.16474595 1.0 0.50000000 0.52285413 0.14827136 1.0 0.50000000 0.52031478 0.13179676 1.0 0.50000000 0.51777543 0.11532217 1.0 0.50000000 0.51523608 0.09884757 1.0 0.50000000 0.51269674 0.08237298 1.0 0.50000000 0.51015739 0.06589838 1.0 0.50000000 0.50761804 0.04942379 1.0 0.50000000 0.50507869 0.03294919 1.0 0.50000000 0.50253935 0.01647460 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48387097 0.50000000 0.00000000 1.0 0.46774194 0.50000000 0.00000000 1.0 0.45161290 0.50000000 0.00000000 1.0 0.43548387 0.50000000 0.00000000 1.0 0.41935484 0.50000000 0.00000000 1.0 0.40322581 0.50000000 0.00000000 1.0 0.38709677 0.50000000 0.00000000 1.0 0.37096774 0.50000000 0.00000000 1.0 0.35483871 0.50000000 0.00000000 1.0 0.33870968 0.50000000 0.00000000 1.0 0.32258065 0.50000000 0.00000000 1.0 0.30645161 0.50000000 0.00000000 1.0 0.29032258 0.50000000 0.00000000 1.0 0.27419355 0.50000000 0.00000000 1.0 0.25806452 0.50000000 0.00000000 1.0 0.24193548 0.50000000 0.00000000 1.0 0.22580645 0.50000000 0.00000000 1.0 0.20967742 0.50000000 0.00000000 1.0 0.19354839 0.50000000 0.00000000 1.0 0.17741935 0.50000000 0.00000000 1.0 0.16129032 0.50000000 0.00000000 1.0 0.14516129 0.50000000 0.00000000 1.0 0.12903226 0.50000000 0.00000000 1.0 0.11290323 0.50000000 0.00000000 1.0 0.09677419 0.50000000 0.00000000 1.0 0.08064516 0.50000000 0.00000000 1.0 0.06451613 0.50000000 0.00000000 1.0 0.04838710 0.50000000 0.00000000 1.0 0.03225806 0.50000000 0.00000000 1.0 0.01612903 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50253935 0.01647460 1.0 0.00000000 0.50507869 0.03294919 1.0 0.00000000 0.50761804 0.04942379 1.0 0.00000000 0.51015739 0.06589838 1.0 0.00000000 0.51269674 0.08237298 1.0 0.00000000 0.51523608 0.09884757 1.0 0.00000000 0.51777543 0.11532217 1.0 0.00000000 0.52031478 0.13179676 1.0 0.00000000 0.52285413 0.14827136 1.0 0.00000000 0.52539347 0.16474595 1.0 0.00000000 0.52793282 0.18122055 1.0 0.00000000 0.53047217 0.19769514 1.0 0.00000000 0.53301152 0.21416974 1.0 0.00000000 0.53555086 0.23064433 1.0 0.00000000 0.53809021 0.24711893 1.0 0.00000000 0.54062956 0.26359352 1.0 0.00000000 0.54316890 0.28006812 1.0 0.00000000 0.54570825 0.29654271 1.0 0.00000000 0.54824760 0.31301731 1.0 0.00000000 0.55078695 0.32949190 1.0 0.00000000 0.55332629 0.34596650 1.0 0.00000000 0.55586564 0.36244109 1.0 0.00000000 0.55840499 0.37891569 1.0 0.00000000 0.56094434 0.39539028 1.0 0.00000000 0.56348368 0.41186488 1.0 0.00000000 0.56602303 0.42833947 1.0 0.50000000 0.43397697 0.57166053 1.0 0.50000000 0.41790375 0.56900643 1.0 0.50000000 0.40183053 0.56635234 1.0 0.50000000 0.38575731 0.56369825 1.0 0.50000000 0.36968409 0.56104415 1.0 0.50000000 0.35361086 0.55839006 1.0 0.50000000 0.33753764 0.55573597 1.0 0.50000000 0.32146442 0.55308187 1.0 0.50000000 0.30539120 0.55042778 1.0 0.50000000 0.28931798 0.54777369 1.0 0.50000000 0.27324476 0.54511959 1.0 0.50000000 0.25717154 0.54246550 1.0 0.50000000 0.24109832 0.53981140 1.0 0.50000000 0.22502510 0.53715731 1.0 0.50000000 0.20895187 0.53450322 1.0 0.50000000 0.19287865 0.53184912 1.0 0.50000000 0.17680543 0.52919503 1.0 0.50000000 0.16073221 0.52654094 1.0 0.50000000 0.14465899 0.52388684 1.0 0.50000000 0.12858577 0.52123275 1.0 0.50000000 0.11251255 0.51857866 1.0 0.50000000 0.09643933 0.51592456 1.0 0.50000000 0.08036611 0.51327047 1.0 0.50000000 0.06429288 0.51061637 1.0 0.50000000 0.04821966 0.50796228 1.0 0.50000000 0.03214644 0.50530819 1.0 0.50000000 0.01607322 0.50265409 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48387097 1.0 0.50000000 0.00000000 0.46774194 1.0 0.50000000 0.00000000 0.45161290 1.0 0.50000000 0.00000000 0.43548387 1.0 0.50000000 0.00000000 0.41935484 1.0 0.50000000 0.00000000 0.40322581 1.0 0.50000000 0.00000000 0.38709677 1.0 0.50000000 0.00000000 0.37096774 1.0 0.50000000 0.00000000 0.35483871 1.0 0.50000000 0.00000000 0.33870968 1.0 0.50000000 0.00000000 0.32258065 1.0 0.50000000 0.00000000 0.30645161 1.0 0.50000000 0.00000000 0.29032258 1.0 0.50000000 0.00000000 0.27419355 1.0 0.50000000 0.00000000 0.25806452 1.0 0.50000000 0.00000000 0.24193548 1.0 0.50000000 0.00000000 0.22580645 1.0 0.50000000 0.00000000 0.20967742 1.0 0.50000000 0.00000000 0.19354839 1.0 0.50000000 0.00000000 0.17741935 1.0 0.50000000 0.00000000 0.16129032 1.0 0.50000000 0.00000000 0.14516129 1.0 0.50000000 0.00000000 0.12903226 1.0 0.50000000 0.00000000 0.11290323 1.0 0.50000000 0.00000000 0.09677419 1.0 0.50000000 0.00000000 0.08064516 1.0 0.50000000 0.00000000 0.06451613 1.0 0.50000000 0.00000000 0.04838710 1.0 0.50000000 0.00000000 0.03225806 1.0 0.50000000 0.00000000 0.01612903 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01612903 0.00000000 0.50000000 1.0 0.03225806 0.00000000 0.50000000 1.0 0.04838710 0.00000000 0.50000000 1.0 0.06451613 0.00000000 0.50000000 1.0 0.08064516 0.00000000 0.50000000 1.0 0.09677419 0.00000000 0.50000000 1.0 0.11290323 0.00000000 0.50000000 1.0 0.12903226 0.00000000 0.50000000 1.0 0.14516129 0.00000000 0.50000000 1.0 0.16129032 0.00000000 0.50000000 1.0 0.17741935 0.00000000 0.50000000 1.0 0.19354839 0.00000000 0.50000000 1.0 0.20967742 0.00000000 0.50000000 1.0 0.22580645 0.00000000 0.50000000 1.0 0.24193548 0.00000000 0.50000000 1.0 0.25806452 0.00000000 0.50000000 1.0 0.27419355 0.00000000 0.50000000 1.0 0.29032258 0.00000000 0.50000000 1.0 0.30645161 0.00000000 0.50000000 1.0 0.32258065 0.00000000 0.50000000 1.0 0.33870968 0.00000000 0.50000000 1.0 0.35483871 0.00000000 0.50000000 1.0 0.37096774 0.00000000 0.50000000 1.0 0.38709677 0.00000000 0.50000000 1.0 0.40322581 0.00000000 0.50000000 1.0 0.41935484 0.00000000 0.50000000 1.0 0.43548387 0.00000000 0.50000000 1.0 0.45161290 0.00000000 0.50000000 1.0 0.46774194 0.00000000 0.50000000 1.0 0.48387097 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0