! Pwscf input file created with ciftopw.py ! Compound: NaHF2 &control calculation = 'bands' prefix = 'NaHF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5431162444499975 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.7657077753212405 celldm(5) = 0.7657077753212405 celldm(6) = 0.7657077753212402 nat = 4 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 365 0.00000000 0.00000000 0.00000000 1.0 0.00925926 -0.00000000 0.00000000 1.0 0.01851852 -0.00000000 0.00000000 1.0 0.02777778 -0.00000000 0.00000000 1.0 0.03703704 -0.00000000 0.00000000 1.0 0.04629630 -0.00000000 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