! Pwscf input file created with pymatgen.py ! Compound: SrCd2 &control calculation = 'bands' prefix = 'SrCd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0659957159104305 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6869829268483577 celldm(5) = -0.2044552884877149 celldm(6) = -0.1085617846639278 nat = 6 ntyp = 2 ecutwfc = 40.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 318 0.00000000 0.00000000 0.00000000 1.0 -0.00785545 0.00785545 0.00785545 1.0 -0.01571090 0.01571090 0.01571090 1.0 -0.02356635 0.02356635 0.02356635 1.0 -0.03142179 0.03142179 0.03142179 1.0 -0.03927724 0.03927724 0.03927724 1.0 -0.04713269 0.04713269 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