! Pwscf input file created with ciftopw.py ! Compound: K2SiP2 &control calculation = 'bands' prefix = 'K2SiP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9853189950804904 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7034543679492791 celldm(5) = -0.6250530835734883 celldm(6) = 0.3285074515227674 nat = 10 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-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 273 0.00000000 0.00000000 0.00000000 1.0 -0.00955638 0.00955638 0.00955638 1.0 -0.01911277 0.01911277 0.01911277 1.0 -0.02866915 0.02866915 0.02866915 1.0 -0.03822554 0.03822554 0.03822554 1.0 -0.04778192 0.04778192 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