! Pwscf input file created with ciftopw.py ! Compound: SrF2 &control calculation = 'bands' prefix = 'SrF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.8880512299049999 celldm(2) = 1.6883401920438958 celldm(3) = 2.0060356652949247 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 380 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.00000000 0.00000000 1.0 0.02272727 0.00000000 0.00000000 1.0 0.03409091 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.05681818 0.00000000 0.00000000 1.0 0.06818182 0.00000000 0.00000000 1.0 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