! Pwscf input file created with ciftopw.py ! Compound: Cs2P3 &control calculation = 'bands' prefix = 'Cs2P3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.0183120287286336 celldm(2) = 0.9838952954811725 celldm(3) = 0.7623022287755139 celldm(4) = 0.3660906091601016 celldm(5) = 0.4021074007030535 celldm(6) = 0.7048236081846415 nat = 10 ntyp = 2 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.01562500 1.0 0.03125000 0.00000000 0.03125000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.07812500 0.00000000 0.07812500 1.0 0.09375000 0.00000000 0.09375000 1.0 0.10937500 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