! Pwscf input file created with ciftopw.py ! Compound: H6Pt(NO)4 &control calculation = 'bands' prefix = 'H6PtxNOx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1183218267195283 celldm(2) = 1.0000000000000000 celldm(3) = 0.7622422047994284 celldm(4) = 0.1030913928167999 celldm(5) = 0.1030913928167999 celldm(6) = -0.2040118173402599 nat = 15 ntyp = 4 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 307 0.00000000 0.00000000 0.00000000 1.0 0.01153551 0.01153551 0.00090647 1.0 0.02307102 0.02307102 0.00181293 1.0 0.03460653 0.03460653 0.00271940 1.0 0.04614204 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