! Pwscf input file created with ciftopw.py ! Compound: P3Rh &control calculation = 'bands' prefix = 'P3Rh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0858594984747185 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 16 ntyp = 2 ecutwfc = 55.00000000 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 Rh 102.9055 Rh.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 192 0.00000000 0.00000000 0.00000000 1.0 0.01250000 -0.01250000 0.01250000 1.0 0.02500000 -0.02500000 0.02500000 1.0 0.03750000 -0.03750000 0.03750000 1.0 0.05000000 -0.05000000 0.05000000 1.0 0.06250000 -0.06250000 0.06250000 1.0 0.07500000 -0.07500000 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