! Pwscf input file created with pymatgen.py ! Compound: P2W &control calculation = 'bands' prefix = 'P2W' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9604091079402881 celldm(2) = 1.0000000000000000 celldm(3) = 0.8574484032431247 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8511207641781227 nat = 6 ntyp = 2 ecutwfc = 56.00000000 ecutrho = 374.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 428 0.00000000 0.00000000 0.00000000 1.0 0.00500197 0.00500197 0.00000000 1.0 0.01000395 0.01000395 0.00000000 1.0 0.01500592 0.01500592 0.00000000 1.0 0.02000790 0.02000790 0.00000000 1.0 0.02500987 0.02500987 0.00000000 1.0 0.03001185 0.03001185 0.00000000 1.0 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