! Pwscf input file created with ciftopw.py ! Compound: Cd2P3Cl &control calculation = 'bands' prefix = 'Cd2P3Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3469043908600664 celldm(2) = 1.0000000000000000 celldm(3) = 1.2580515027873600 celldm(4) = 0.1243430606032605 celldm(5) = 0.1243430606032605 celldm(6) = -0.1193151231035060 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.01240838 0.01240838 0.00194104 1.0 0.02481676 0.02481676 0.00388209 1.0 0.03722514 0.03722514 0.00582313 1.0 0.04963353 0.04963353 0.00776417 1.0 0.06204191 0.06204191 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