! Pwscf input file created with ciftopw.py ! Compound: PH2F3 &control calculation = 'bands' prefix = 'PH2F3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3898809143412532 celldm(2) = 1.0000000000000002 celldm(3) = 1.2376956575242497 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3299838639647986 nat = 12 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-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 354 0.00000000 0.00000000 0.00000000 1.0 0.00895106 0.00895106 0.00000000 1.0 0.01790211 0.01790211 0.00000000 1.0 0.02685317 0.02685317 0.00000000 1.0 0.03580423 0.03580423 0.00000000 1.0 0.04475529 0.04475529 0.00000000 1.0 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