! Pwscf input file created with ciftopw.py ! Compound: Cr3PC &control calculation = 'bands' prefix = 'Cr3PC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6123050028049164 celldm(2) = 1.0000000000000002 celldm(3) = 1.4349430224785944 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8197602168972561 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF C 12.0107 C.rel-pbe-n-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 408 0.00000000 0.00000000 0.00000000 1.0 0.00482038 0.00482038 0.00000000 1.0 0.00964075 0.00964075 0.00000000 1.0 0.01446113 0.01446113 0.00000000 1.0 0.01928151 0.01928151 0.00000000 1.0 0.02410188 0.02410188 0.00000000 1.0 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