! Pwscf input file created with ciftopw.py ! Compound: K2HfF6 &control calculation = 'bands' prefix = 'K2HfF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5122013192594732 celldm(2) = 1.0000000000000000 celldm(3) = 1.0436218416571024 celldm(4) = 0.0048653131172820 celldm(5) = 0.0048653131172820 celldm(6) = -0.5043962013413470 nat = 18 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 274 0.00000000 0.00000000 0.00000000 1.0 0.01038623 0.01038623 0.00005274 1.0 0.02077245 0.02077245 0.00010547 1.0 0.03115868 0.03115868 0.00015821 1.0 0.04154491 0.04154491 0.00021095 1.0 0.05193113 0.05193113 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