! Pwscf input file created with ciftopw.py ! Compound: NaHf2CuSe5 &control calculation = 'bands' prefix = 'NaHf2CuSe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3067056720611561 celldm(2) = 1.0000000000000000 celldm(3) = 2.3016056609734146 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8557958520444935 nat = 18 ntyp = 4 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 0.00598725 0.00598725 0.00000000 1.0 0.01197450 0.01197450 0.00000000 1.0 0.01796175 0.01796175 0.00000000 1.0 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