! Pwscf input file created with ciftopw.py ! Compound: Sr2InPt2 &control calculation = 'bands' prefix = 'Sr2InPt2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2320297460956571 celldm(2) = 1.0000000000000000 celldm(3) = 1.3969331671438197 celldm(4) = 0.1968015318862038 celldm(5) = 0.1968015318862038 celldm(6) = 0.4921858115809109 nat = 10 ntyp = 3 ecutwfc = 41.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.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 263 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07812500 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