! Pwscf input file created with ciftopw.py ! Compound: CoAsRh &control calculation = 'bands' prefix = 'CoAsRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.0789135547940001 celldm(2) = 1.5798184730379070 celldm(3) = 1.8764014949279231 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 364.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 380 0.00000000 0.00000000 0.00000000 1.0 0.01190476 -0.00000000 0.00000000 1.0 0.02380952 -0.00000000 0.00000000 1.0 0.03571429 -0.00000000 0.00000000 1.0 0.04761905 -0.00000000 0.00000000 1.0 0.05952381 -0.00000000 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