! Pwscf input file created with ciftopw.py ! Compound: CdPSe3 &control calculation = 'bands' prefix = 'CdPSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4991600634026216 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.6398273167846049 celldm(5) = 0.6398273167846049 celldm(6) = 0.6398273167846051 nat = 10 ntyp = 3 ecutwfc = 38.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.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 211 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 0.00000000 -0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 -0.00000000 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