! Pwscf input file created with ciftopw.py ! Compound: Ca5P8 &control calculation = 'bands' prefix = 'Ca5P8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9829088776430943 celldm(2) = 1.0000000000000000 celldm(3) = 1.0893328633023152 celldm(4) = 0.1572369240894715 celldm(5) = 0.1572369240894715 celldm(6) = -0.4958080027694635 nat = 13 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.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 260 0.00000000 0.00000000 0.00000000 1.0 0.01044586 0.01044586 0.00178920 1.0 0.02089172 0.02089172 0.00357840 1.0 0.03133758 0.03133758 0.00536761 1.0 0.04178344 0.04178344 0.00715681 1.0 0.05222930 0.05222930 0.00894601 1.0 0.06267516 0.06267516 0.01073521 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