! Pwscf input file created with ciftopw.py ! Compound: Te2O5 &control calculation = 'bands' prefix = 'Te2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0801333771449997 celldm(2) = 1.1650364203954213 celldm(3) = 1.6982310093652446 celldm(4) = 0.2239305732413474 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 2 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 246 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01713575 0.50559337 1.0 0.00000000 0.03427150 0.51118675 1.0 0.00000000 0.05140726 0.51678012 1.0 0.00000000 0.06854301 0.52237349 1.0 0.00000000 0.08567876 0.52796687 1.0 0.00000000 0.10281451 0.53356024 1.0 0.00000000 0.11995027 0.53915362 1.0 0.00000000 0.13708602 0.54474699 1.0 0.00000000 0.15422177 0.55034036 1.0 0.00000000 0.17135752 0.55593374 1.0 0.00000000 0.18849327 0.56152711 1.0 0.00000000 0.20562903 0.56712048 1.0 0.00000000 0.22276478 0.57271386 1.0 0.00000000 0.23990053 0.57830723 1.0 0.00000000 0.25703628 0.58390060 1.0 0.00000000 0.27417203 0.58949398 1.0 0.00000000 0.29130779 0.59508735 1.0 0.00000000 0.30844354 0.60068072 1.0 0.00000000 0.32557929 0.60627410 1.0 0.00000000 0.34271504 0.61186747 1.0 0.00000000 0.35985080 0.61746085 1.0 0.00000000 0.37698655 0.62305422 1.0 0.00000000 0.39412230 0.62864759 1.0 0.00000000 0.41125805 0.63424097 1.0 0.00000000 0.42839380 0.63983434 1.0 0.00000000 0.44552956 0.64542771 1.0 0.00000000 0.44552956 0.64542771 1.0 0.00000000 0.45233836 0.62724925 1.0 0.00000000 0.45914717 0.60907079 1.0 0.00000000 0.46595597 0.59089232 1.0 0.00000000 0.47276478 0.57271386 1.0 0.00000000 0.47957358 0.55453539 1.0 0.00000000 0.48638239 0.53635693 1.0 0.00000000 0.49319119 0.51817846 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01515152 0.50000000 0.50000000 1.0 0.03030303 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06060606 0.50000000 0.50000000 1.0 0.07575758 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.10606061 0.50000000 0.50000000 1.0 0.12121212 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15151515 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.19696970 0.50000000 0.50000000 1.0 0.21212121 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.24242424 0.50000000 0.50000000 1.0 0.25757576 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.28787879 0.50000000 0.50000000 1.0 0.30303030 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.34848485 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.37878788 0.50000000 0.50000000 1.0 0.39393939 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.42424242 0.50000000 0.50000000 1.0 0.43939394 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.46969697 0.50000000 0.50000000 1.0 0.48484848 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50680881 0.48182154 1.0 0.50000000 0.51361761 0.46364307 1.0 0.50000000 0.52042642 0.44546461 1.0 0.50000000 0.52723522 0.42728614 1.0 0.50000000 0.53404403 0.40910768 1.0 0.50000000 0.54085283 0.39092921 1.0 0.50000000 0.54766164 0.37275075 1.0 0.50000000 0.55447044 0.35457229 1.0 0.50000000 0.55447044 0.35457229 1.0 0.50000000 0.55057970 0.32924569 1.0 0.50000000 0.54668895 0.30391910 1.0 0.50000000 0.54279821 0.27859251 1.0 0.50000000 0.53890746 0.25326592 1.0 0.50000000 0.53501671 0.22793933 1.0 0.50000000 0.53112597 0.20261274 1.0 0.50000000 0.52723522 0.17728614 1.0 0.50000000 0.52334448 0.15195955 1.0 0.50000000 0.51945373 0.12663296 1.0 0.50000000 0.51556298 0.10130637 1.0 0.50000000 0.51167224 0.07597978 1.0 0.50000000 0.50778149 0.05065318 1.0 0.50000000 0.50389075 0.02532659 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48484848 0.50000000 0.00000000 1.0 0.46969697 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43939394 0.50000000 0.00000000 1.0 0.42424242 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.39393939 0.50000000 0.00000000 1.0 0.37878788 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34848485 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.30303030 0.50000000 0.00000000 1.0 0.28787879 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25757576 0.50000000 0.00000000 1.0 0.24242424 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.21212121 0.50000000 0.00000000 1.0 0.19696970 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15151515 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.12121212 0.50000000 0.00000000 1.0 0.10606061 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.07575758 0.50000000 0.00000000 1.0 0.06060606 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.03030303 0.50000000 0.00000000 1.0 0.01515152 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50389075 0.02532659 1.0 0.00000000 0.50778149 0.05065318 1.0 0.00000000 0.51167224 0.07597978 1.0 0.00000000 0.51556298 0.10130637 1.0 0.00000000 0.51945373 0.12663296 1.0 0.00000000 0.52334448 0.15195955 1.0 0.00000000 0.52723522 0.17728614 1.0 0.00000000 0.53112597 0.20261274 1.0 0.00000000 0.53501671 0.22793933 1.0 0.00000000 0.53890746 0.25326592 1.0 0.00000000 0.54279821 0.27859251 1.0 0.00000000 0.54668895 0.30391910 1.0 0.00000000 0.55057970 0.32924569 1.0 0.00000000 0.55447044 0.35457229 1.0 0.50000000 0.44552956 0.64542771 1.0 0.50000000 0.42839380 0.63983434 1.0 0.50000000 0.41125805 0.63424097 1.0 0.50000000 0.39412230 0.62864759 1.0 0.50000000 0.37698655 0.62305422 1.0 0.50000000 0.35985080 0.61746085 1.0 0.50000000 0.34271504 0.61186747 1.0 0.50000000 0.32557929 0.60627410 1.0 0.50000000 0.30844354 0.60068072 1.0 0.50000000 0.29130779 0.59508735 1.0 0.50000000 0.27417203 0.58949398 1.0 0.50000000 0.25703628 0.58390060 1.0 0.50000000 0.23990053 0.57830723 1.0 0.50000000 0.22276478 0.57271386 1.0 0.50000000 0.20562903 0.56712048 1.0 0.50000000 0.18849327 0.56152711 1.0 0.50000000 0.17135752 0.55593374 1.0 0.50000000 0.15422177 0.55034036 1.0 0.50000000 0.13708602 0.54474699 1.0 0.50000000 0.11995027 0.53915362 1.0 0.50000000 0.10281451 0.53356024 1.0 0.50000000 0.08567876 0.52796687 1.0 0.50000000 0.06854301 0.52237349 1.0 0.50000000 0.05140726 0.51678012 1.0 0.50000000 0.03427150 0.51118675 1.0 0.50000000 0.01713575 0.50559337 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47500000 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.42500000 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.32500000 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.27500000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22500000 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.17500000 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.07500000 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.02500000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01515152 0.00000000 0.50000000 1.0 0.03030303 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06060606 0.00000000 0.50000000 1.0 0.07575758 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.10606061 0.00000000 0.50000000 1.0 0.12121212 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15151515 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.19696970 0.00000000 0.50000000 1.0 0.21212121 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.24242424 0.00000000 0.50000000 1.0 0.25757576 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.28787879 0.00000000 0.50000000 1.0 0.30303030 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34848485 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.37878788 0.00000000 0.50000000 1.0 0.39393939 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.42424242 0.00000000 0.50000000 1.0 0.43939394 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.46969697 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0