! Pwscf input file created with ciftopw.py ! Compound: ZnTe &control calculation = 'bands' prefix = 'ZnTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8404716480982755 celldm(2) = 1.0000000000000000 celldm(3) = 1.2321043540934329 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1140006870492836 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-05 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 422 0.00000000 0.00000000 0.00000000 1.0 0.00863140 0.00863140 0.00000000 1.0 0.01726280 0.01726280 0.00000000 1.0 0.02589420 0.02589420 0.00000000 1.0 0.03452560 0.03452560 0.00000000 1.0 0.04315700 0.04315700 0.00000000 1.0 0.05178840 0.05178840 0.00000000 1.0 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