! Pwscf input file created with ciftopw.py ! Compound: CuPtF6 &control calculation = 'bands' prefix = 'CuPtF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3391737520476639 celldm(2) = 1.0019266645596772 celldm(3) = 1.9472779402731457 celldm(4) = 0.2458149526276181 celldm(5) = 0.2459364581206575 celldm(6) = 0.4922574364699723 nat = 16 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 433.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.50000000 0.00000000 0.00000000 1.0 0.48648649 0.00000000 0.00000000 1.0 0.47297297 0.00000000 0.00000000 1.0 0.45945946 0.00000000 0.00000000 1.0 0.44594595 0.00000000 0.00000000 1.0 0.43243243 0.00000000 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