! Pwscf input file created with pymatgen.py ! Compound: Zn(GaS2)2 &control calculation = 'bands' prefix = 'ZnxGaS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0926241198783870 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6581763622616273 celldm(5) = -0.6581763622616273 celldm(6) = 0.3163527245232547 nat = 7 ntyp = 3 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 291 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01190476 1.0 0.00000000 -0.00000000 0.02380952 1.0 0.00000000 -0.00000000 0.03571429 1.0 0.00000000 -0.00000000 0.04761905 1.0 0.00000000 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