! Pwscf input file created with ciftopw.py ! Compound: PH2C3 &control calculation = 'bands' prefix = 'PH2C3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7389340112199214 celldm(2) = 1.0000000000000002 celldm(3) = 0.7228143782249757 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2444814763543351 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.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 296 0.00000000 0.00000000 0.00000000 1.0 0.01385427 0.01385427 0.00000000 1.0 0.02770854 0.02770854 0.00000000 1.0 0.04156280 0.04156280 0.00000000 1.0 0.05541707 0.05541707 0.00000000 1.0 0.06927134 0.06927134 0.00000000 1.0 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