! Pwscf input file created with ciftopw.py ! Compound: Tc2Pt(NO2)4 &control calculation = 'bands' prefix = 'Tc2PtxNO2x4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7850011710419995 celldm(2) = 1.4918887601390498 celldm(3) = 1.5324449594438005 celldm(4) = 0.3529849979988874 celldm(5) = 0.1781152902642101 celldm(6) = 0.2179729084676836 nat = 15 ntyp = 4 ecutwfc = 59.00000000 ecutrho = 448.00000000 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 Tc 98.0000 Tc.rel-pbe-spn-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 218 0.50000000 0.00000000 -0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.46875000 -0.00000000 -0.00000000 1.0 0.45312500 -0.00000000 -0.00000000 1.0 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