! Pwscf input file created with ciftopw.py ! Compound: K2SrIn7 &control calculation = 'bands' prefix = 'K2SrIn7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2649866306727073 celldm(2) = 1.0000000000000000 celldm(3) = 3.0448272076567053 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6978365442026391 nat = 20 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-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 254 0.00000000 0.00000000 0.00000000 1.0 0.00795925 0.00795925 0.00000000 1.0 0.01591851 0.01591851 0.00000000 1.0 0.02387776 0.02387776 0.00000000 1.0 0.03183702 0.03183702 0.00000000 1.0 0.03979627 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