! Pwscf input file created with ciftopw.py ! Compound: KInP2S7 &control calculation = 'bands' prefix = 'KInP2S7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5330294939475397 celldm(2) = 1.0000000000000000 celldm(3) = 0.9521886626770477 celldm(4) = 0.1021316635693170 celldm(5) = 0.1021316635693170 celldm(6) = -0.1295752787680242 nat = 11 ntyp = 4 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 255 0.00000000 0.00000000 0.00000000 1.0 0.01383263 0.01383263 0.00134520 1.0 0.02766527 0.02766527 0.00269041 1.0 0.04149790 0.04149790 0.00403561 1.0 0.05533053 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