! Pwscf input file created with ciftopw.py ! Compound: KHfCuS3 &control calculation = 'bands' prefix = 'KHfCuS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6964143823648765 celldm(2) = 1.0000000000000002 celldm(3) = 1.3474376207787804 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8684959814958971 nat = 12 ntyp = 4 ecutwfc = 48.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.00581728 0.00581728 0.00000000 1.0 0.01163456 0.01163456 0.00000000 1.0 0.01745184 0.01745184 0.00000000 1.0 0.02326912 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