! Pwscf input file created with pymatgen.py ! Compound: ZrGeTe4 &control calculation = 'bands' prefix = 'ZrGeTe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5138269164251454 celldm(2) = 1.0000000000000000 celldm(3) = 1.3393768132895592 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8825197171069467 nat = 12 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 200.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zr 91.2240 Zr.rel-pbe-n-nc.UPF Te 127.6000 Te_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 0.00632384 0.00632384 0.00000000 1.0 0.01264769 0.01264769 0.00000000 1.0 0.01897153 0.01897153 0.00000000 1.0 0.02529538 0.02529538 0.00000000 1.0 0.03161922 0.03161922 0.00000000 1.0 0.03794307 0.03794307 0.00000000 1.0 0.04426691 0.04426691 0.00000000 1.0 0.05059076 0.05059076 0.00000000 1.0 0.05691460 0.05691460 0.00000000 1.0 0.06323844 0.06323844 0.00000000 1.0 0.06956229 0.06956229 0.00000000 1.0 0.07588613 0.07588613 0.00000000 1.0 0.08220998 0.08220998 0.00000000 1.0 0.08853382 0.08853382 0.00000000 1.0 0.09485767 0.09485767 0.00000000 1.0 0.10118151 0.10118151 0.00000000 1.0 0.10750536 0.10750536 0.00000000 1.0 0.11382920 0.11382920 0.00000000 1.0 0.12015304 0.12015304 0.00000000 1.0 0.12647689 0.12647689 0.00000000 1.0 0.13280073 0.13280073 0.00000000 1.0 0.13912458 0.13912458 0.00000000 1.0 0.14544842 0.14544842 0.00000000 1.0 0.15177227 0.15177227 0.00000000 1.0 0.15809611 0.15809611 0.00000000 1.0 0.16441996 0.16441996 0.00000000 1.0 0.17074380 0.17074380 0.00000000 1.0 0.17706765 0.17706765 0.00000000 1.0 0.18339149 0.18339149 0.00000000 1.0 0.18971533 0.18971533 0.00000000 1.0 0.19603918 0.19603918 0.00000000 1.0 0.20236302 0.20236302 0.00000000 1.0 0.20868687 0.20868687 0.00000000 1.0 0.21501071 0.21501071 0.00000000 1.0 0.22133456 0.22133456 0.00000000 1.0 0.22765840 0.22765840 0.00000000 1.0 0.23398225 0.23398225 0.00000000 1.0 0.24030609 0.24030609 0.00000000 1.0 0.24662993 0.24662993 0.00000000 1.0 0.25295378 0.25295378 0.00000000 1.0 0.25927762 0.25927762 0.00000000 1.0 0.26560147 0.26560147 0.00000000 1.0 0.26560147 0.26560147 0.00000000 1.0 0.24145588 0.28691043 0.00000000 1.0 0.21731029 0.30821938 0.00000000 1.0 0.19316470 0.32952834 0.00000000 1.0 0.16901912 0.35083730 0.00000000 1.0 0.14487353 0.37214626 0.00000000 1.0 0.12072794 0.39345521 0.00000000 1.0 0.09658235 0.41476417 0.00000000 1.0 0.07243676 0.43607313 0.00000000 1.0 0.04829118 0.45738209 0.00000000 1.0 0.02414559 0.47869104 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.03333333 1.0 -0.00000000 0.50000000 0.06666667 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.13333333 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.23333333 1.0 -0.00000000 0.50000000 0.26666667 1.0 -0.00000000 0.50000000 0.30000000 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.36666667 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.43333333 1.0 -0.00000000 0.50000000 0.46666667 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02414559 0.47869104 0.50000000 1.0 0.04829118 0.45738209 0.50000000 1.0 0.07243676 0.43607313 0.50000000 1.0 0.09658235 0.41476417 0.50000000 1.0 0.12072794 0.39345521 0.50000000 1.0 0.14487353 0.37214626 0.50000000 1.0 0.16901912 0.35083730 0.50000000 1.0 0.19316470 0.32952834 0.50000000 1.0 0.21731029 0.30821938 0.50000000 1.0 0.24145588 0.28691043 0.50000000 1.0 0.26560147 0.26560147 0.50000000 1.0 0.26560147 0.26560147 0.50000000 1.0 0.25927762 0.25927762 0.50000000 1.0 0.25295378 0.25295378 0.50000000 1.0 0.24662993 0.24662993 0.50000000 1.0 0.24030609 0.24030609 0.50000000 1.0 0.23398225 0.23398225 0.50000000 1.0 0.22765840 0.22765840 0.50000000 1.0 0.22133456 0.22133456 0.50000000 1.0 0.21501071 0.21501071 0.50000000 1.0 0.20868687 0.20868687 0.50000000 1.0 0.20236302 0.20236302 0.50000000 1.0 0.19603918 0.19603918 0.50000000 1.0 0.18971533 0.18971533 0.50000000 1.0 0.18339149 0.18339149 0.50000000 1.0 0.17706765 0.17706765 0.50000000 1.0 0.17074380 0.17074380 0.50000000 1.0 0.16441996 0.16441996 0.50000000 1.0 0.15809611 0.15809611 0.50000000 1.0 0.15177227 0.15177227 0.50000000 1.0 0.14544842 0.14544842 0.50000000 1.0 0.13912458 0.13912458 0.50000000 1.0 0.13280073 0.13280073 0.50000000 1.0 0.12647689 0.12647689 0.50000000 1.0 0.12015304 0.12015304 0.50000000 1.0 0.11382920 0.11382920 0.50000000 1.0 0.10750536 0.10750536 0.50000000 1.0 0.10118151 0.10118151 0.50000000 1.0 0.09485767 0.09485767 0.50000000 1.0 0.08853382 0.08853382 0.50000000 1.0 0.08220998 0.08220998 0.50000000 1.0 0.07588613 0.07588613 0.50000000 1.0 0.06956229 0.06956229 0.50000000 1.0 0.06323844 0.06323844 0.50000000 1.0 0.05691460 0.05691460 0.50000000 1.0 0.05059076 0.05059076 0.50000000 1.0 0.04426691 0.04426691 0.50000000 1.0 0.03794307 0.03794307 0.50000000 1.0 0.03161922 0.03161922 0.50000000 1.0 0.02529538 0.02529538 0.50000000 1.0 0.01897153 0.01897153 0.50000000 1.0 0.01264769 0.01264769 0.50000000 1.0 0.00632384 0.00632384 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.43333333 1.0 -0.00000000 -0.00000000 0.40000000 1.0 0.00000000 -0.00000000 0.36666667 1.0 -0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 -0.00000000 0.26666667 1.0 0.00000000 -0.00000000 0.23333333 1.0 0.00000000 -0.00000000 0.20000000 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.13333333 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.06666667 1.0 0.00000000 -0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02500000 0.02500000 0.00000000 1.0 -0.05000000 0.05000000 0.00000000 1.0 -0.07500000 0.07500000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.15000000 0.15000000 0.00000000 1.0 -0.17500000 0.17500000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22500000 0.22500000 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27500000 0.27500000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32500000 0.32500000 0.00000000 1.0 -0.35000000 0.35000000 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42500000 0.42500000 0.00000000 1.0 -0.45000000 0.45000000 0.00000000 1.0 -0.47500000 0.47500000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49383162 0.50616838 0.00000000 1.0 -0.48766324 0.51233676 0.00000000 1.0 -0.48149485 0.51850515 0.00000000 1.0 -0.47532647 0.52467353 0.00000000 1.0 -0.46915809 0.53084191 0.00000000 1.0 -0.46298971 0.53701029 0.00000000 1.0 -0.45682132 0.54317868 0.00000000 1.0 -0.45065294 0.54934706 0.00000000 1.0 -0.44448456 0.55551544 0.00000000 1.0 -0.43831618 0.56168382 0.00000000 1.0 -0.43214779 0.56785221 0.00000000 1.0 -0.42597941 0.57402059 0.00000000 1.0 -0.41981103 0.58018897 0.00000000 1.0 -0.41364265 0.58635735 0.00000000 1.0 -0.40747426 0.59252574 0.00000000 1.0 -0.40130588 0.59869412 0.00000000 1.0 -0.39513750 0.60486250 0.00000000 1.0 -0.38896912 0.61103088 0.00000000 1.0 -0.38280073 0.61719927 0.00000000 1.0 -0.37663235 0.62336765 0.00000000 1.0 -0.37046397 0.62953603 0.00000000 1.0 -0.36429559 0.63570441 0.00000000 1.0 -0.35812720 0.64187280 0.00000000 1.0 -0.35195882 0.64804118 0.00000000 1.0 -0.34579044 0.65420956 0.00000000 1.0 -0.33962206 0.66037794 0.00000000 1.0 -0.33345367 0.66654633 0.00000000 1.0 -0.32728529 0.67271471 0.00000000 1.0 -0.32111691 0.67888309 0.00000000 1.0 -0.31494853 0.68505147 0.00000000 1.0 -0.30878014 0.69121986 0.00000000 1.0 -0.30261176 0.69738824 0.00000000 1.0 -0.29644338 0.70355662 0.00000000 1.0 -0.29027500 0.70972500 0.00000000 1.0 -0.28410662 0.71589338 0.00000000 1.0 -0.27793823 0.72206177 0.00000000 1.0 -0.27176985 0.72823015 0.00000000 1.0 -0.26560147 0.73439853 0.00000000 1.0 -0.26560147 0.73439853 0.00000000 1.0 -0.26560147 0.73439853 0.03333333 1.0 -0.26560147 0.73439853 0.06666667 1.0 -0.26560147 0.73439853 0.10000000 1.0 -0.26560147 0.73439853 0.13333333 1.0 -0.26560147 0.73439853 0.16666667 1.0 -0.26560147 0.73439853 0.20000000 1.0 -0.26560147 0.73439853 0.23333333 1.0 -0.26560147 0.73439853 0.26666667 1.0 -0.26560147 0.73439853 0.30000000 1.0 -0.26560147 0.73439853 0.33333333 1.0 -0.26560147 0.73439853 0.36666667 1.0 -0.26560147 0.73439853 0.40000000 1.0 -0.26560147 0.73439853 0.43333333 1.0 -0.26560147 0.73439853 0.46666667 1.0 -0.26560147 0.73439853 0.50000000 1.0 -0.26560147 0.73439853 0.50000000 1.0 -0.27176985 0.72823015 0.50000000 1.0 -0.27793823 0.72206177 0.50000000 1.0 -0.28410662 0.71589338 0.50000000 1.0 -0.29027500 0.70972500 0.50000000 1.0 -0.29644338 0.70355662 0.50000000 1.0 -0.30261176 0.69738824 0.50000000 1.0 -0.30878014 0.69121986 0.50000000 1.0 -0.31494853 0.68505147 0.50000000 1.0 -0.32111691 0.67888309 0.50000000 1.0 -0.32728529 0.67271471 0.50000000 1.0 -0.33345367 0.66654633 0.50000000 1.0 -0.33962206 0.66037794 0.50000000 1.0 -0.34579044 0.65420956 0.50000000 1.0 -0.35195882 0.64804118 0.50000000 1.0 -0.35812720 0.64187280 0.50000000 1.0 -0.36429559 0.63570441 0.50000000 1.0 -0.37046397 0.62953603 0.50000000 1.0 -0.37663235 0.62336765 0.50000000 1.0 -0.38280073 0.61719927 0.50000000 1.0 -0.38896912 0.61103088 0.50000000 1.0 -0.39513750 0.60486250 0.50000000 1.0 -0.40130588 0.59869412 0.50000000 1.0 -0.40747426 0.59252574 0.50000000 1.0 -0.41364265 0.58635735 0.50000000 1.0 -0.41981103 0.58018897 0.50000000 1.0 -0.42597941 0.57402059 0.50000000 1.0 -0.43214779 0.56785221 0.50000000 1.0 -0.43831618 0.56168382 0.50000000 1.0 -0.44448456 0.55551544 0.50000000 1.0 -0.45065294 0.54934706 0.50000000 1.0 -0.45682132 0.54317868 0.50000000 1.0 -0.46298971 0.53701029 0.50000000 1.0 -0.46915809 0.53084191 0.50000000 1.0 -0.47532647 0.52467353 0.50000000 1.0 -0.48149485 0.51850515 0.50000000 1.0 -0.48766324 0.51233676 0.50000000 1.0 -0.49383162 0.50616838 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46666667 1.0 -0.50000000 0.50000000 0.43333333 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.36666667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.26666667 1.0 -0.50000000 0.50000000 0.23333333 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.13333333 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.06666667 1.0 -0.50000000 0.50000000 0.03333333 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.02500000 0.02500000 0.50000000 1.0 -0.05000000 0.05000000 0.50000000 1.0 -0.07500000 0.07500000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.15000000 0.15000000 0.50000000 1.0 -0.17500000 0.17500000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22500000 0.22500000 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27500000 0.27500000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32500000 0.32500000 0.50000000 1.0 -0.35000000 0.35000000 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42500000 0.42500000 0.50000000 1.0 -0.45000000 0.45000000 0.50000000 1.0 -0.47500000 0.47500000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0