! 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) = 8.8633115487446030 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5975359362828750 celldm(5) = 0.5975359362828750 celldm(6) = 0.5975359362828750 nat = 2 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 327 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.03260870 -0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.05434783 -0.00000000 -0.00000000 1.0 0.06521739 -0.00000000 0.00000000 1.0 0.07608696 0.00000000 0.00000000 1.0 0.08695652 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