! Pwscf input file created with ciftopw.py ! Compound: Cs2SiP2 &control calculation = 'bands' prefix = 'Cs2SiP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1912134350106882 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7385240806001989 celldm(5) = -0.6207554311625967 celldm(6) = 0.3592795117627965 nat = 10 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 -0.00961584 0.00961584 0.00961584 1.0 -0.01923167 0.01923167 0.01923167 1.0 -0.02884751 0.02884751 0.02884751 1.0 -0.03846334 0.03846334 0.03846334 1.0 -0.04807918 0.04807918 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