! Pwscf input file created with ciftopw.py ! Compound: CsYZnTe3 &control calculation = 'bands' prefix = 'CsYZnTe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3249450619677958 celldm(2) = 1.0000000000000000 celldm(3) = 1.3439614402502105 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8710917582171858 nat = 12 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.00685189 0.00685189 0.00000000 1.0 0.01370378 0.01370378 0.00000000 1.0 0.02055567 0.02055567 0.00000000 1.0 0.02740756 0.02740756 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