! Pwscf input file created with ciftopw.py ! Compound: PRuS &control calculation = 'bands' prefix = 'PRuS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9037189565299997 celldm(2) = 1.0000000000000000 celldm(3) = 1.0069324090121317 celldm(4) = 0.3616245700820922 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.03448276 1.0 0.00000000 0.00000000 0.05172414 1.0 0.00000000 0.00000000 0.06896552 1.0 0.00000000 0.00000000 0.08620690 1.0 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