! Pwscf input file created with ciftopw.py ! Compound: RePCl9 &control calculation = 'bands' prefix = 'RePCl9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9848741882156986 celldm(2) = 1.3058809832200613 celldm(3) = 1.3767118303668886 celldm(4) = -0.1920423934943968 celldm(5) = -0.0973397169193745 celldm(6) = -0.1009868411606002 nat = 22 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 290.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.rel-pbe-spn-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 179 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47222222 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.38888889 0.00000000 1.0 0.00000000 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