! Pwscf input file created with ciftopw.py ! Compound: Zr3Te &control calculation = 'bands' prefix = 'Zr3Te' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8258637597409475 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.7956429784194138 celldm(5) = 0.7956429784194138 celldm(6) = 0.7956429784194138 nat = 12 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 239 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 -0.00000000 1.0 0.02857143 0.00000000 -0.00000000 1.0 0.04285714 0.00000000 -0.00000000 1.0 0.05714286 0.00000000 -0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.08571429 0.00000000 -0.00000000 1.0 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