! Pwscf input file created with ciftopw.py ! Compound: K4P3 &control calculation = 'bands' prefix = 'K4P3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6054875767887182 celldm(2) = 1.0000000000000002 celldm(3) = 2.4079357063139057 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6620506344703327 nat = 14 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 272 0.00000000 0.00000000 0.00000000 1.0 0.00791666 0.00791666 0.00000000 1.0 0.01583333 0.01583333 0.00000000 1.0 0.02374999 0.02374999 0.00000000 1.0 0.03166665 0.03166665 0.00000000 1.0 0.03958331 0.03958331 0.00000000 1.0 0.04749998 0.04749998 0.00000000 1.0 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