! Pwscf input file created with ciftopw.py ! Compound: Sn4Pt &control calculation = 'bands' prefix = 'Sn4Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3492052456867043 celldm(2) = 1.0000000000000002 celldm(3) = 0.9788951524516336 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5165282517943075 nat = 10 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 433.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.00999092 0.00999092 0.00000000 1.0 0.01998184 0.01998184 0.00000000 1.0 0.02997277 0.02997277 0.00000000 1.0 0.03996369 0.03996369 0.00000000 1.0 0.04995461 0.04995461 0.00000000 1.0 0.05994553 0.05994553 0.00000000 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