! Pwscf input file created with ciftopw.py ! Compound: Te &control calculation = 'bands' prefix = 'Te' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.5692800472304995 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2196957558586258 celldm(5) = -0.2196957558586258 celldm(6) = -0.2196957558586258 nat = 1 ntyp = 1 ecutwfc = 32.00000000 ecutrho = 152.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 541 0.00000000 0.00000000 0.00000000 1.0 0.00499925 -0.00719587 0.00499925 1.0 0.00999850 -0.01439175 0.00999850 1.0 0.01499774 -0.02158762 0.01499774 1.0 0.01999699 -0.02878350 0.01999699 1.0 0.02499624 -0.03597937 0.02499624 1.0 0.02999549 -0.04317525 0.02999549 1.0 0.03499473 -0.05037112 0.03499473 1.0 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