! Pwscf input file created with pymatgen.py ! Compound: GeH4 &control calculation = 'bands' prefix = 'GeH4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6005483910851739 celldm(2) = 1.0000000000000002 celldm(3) = 0.7151732311966147 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0155876753588632 nat = 5 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 222.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 612 0.00000000 0.00000000 0.00000000 1.0 0.00769259 0.00769259 0.00000000 1.0 0.01538518 0.01538518 0.00000000 1.0 0.02307777 0.02307777 0.00000000 1.0 0.03077036 0.03077036 0.00000000 1.0 0.03846295 0.03846295 0.00000000 1.0 0.04615554 0.04615554 0.00000000 1.0 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