! Pwscf input file created with ciftopw.py ! Compound: K2P3 &control calculation = 'bands' prefix = 'K2P3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1047017255645812 celldm(2) = 0.9773821014494739 celldm(3) = 0.7461473231365713 celldm(4) = 0.3510434206915266 celldm(5) = 0.4030437669210755 celldm(6) = 0.7154519927957864 nat = 10 ntyp = 2 ecutwfc = 41.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.00000000 0.01470588 1.0 0.02941176 0.00000000 0.02941176 1.0 0.04411765 0.00000000 0.04411765 1.0 0.05882353 0.00000000 0.05882353 1.0 0.07352941 0.00000000 0.07352941 1.0 0.08823529 0.00000000 0.08823529 1.0 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