! Pwscf input file created with ciftopw.py ! Compound: BaP10 &control calculation = 'bands' prefix = 'BaP10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3660956745853330 celldm(2) = 1.0000000000000000 celldm(3) = 1.6862636943156730 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5839483367312355 nat = 22 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.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 246 0.00000000 0.00000000 0.00000000 1.0 0.01018280 0.01018280 0.00000000 1.0 0.02036560 0.02036560 0.00000000 1.0 0.03054841 0.03054841 0.00000000 1.0 0.04073121 0.04073121 0.00000000 1.0 0.05091401 0.05091401 0.00000000 1.0 0.06109681 0.06109681 0.00000000 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