! Pwscf input file created with pymatgen.py ! Compound: ZnTe &control calculation = 'bands' prefix = 'ZnTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1390843318115316 celldm(2) = 1.0000000000000002 celldm(3) = 1.2054743426775929 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1057446518186088 nat = 4 ntyp = 2 ecutwfc = 45.00000000 ecutrho = 276.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 414 0.00000000 0.00000000 0.00000000 1.0 0.00904368 0.00904368 0.00000000 1.0 0.01808736 0.01808736 0.00000000 1.0 0.02713104 0.02713104 0.00000000 1.0 0.03617472 0.03617472 0.00000000 1.0 0.04521840 0.04521840 0.00000000 1.0 0.05426208 0.05426208 0.00000000 1.0 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