! Pwscf input file created with ciftopw.py ! Compound: K2PdN2(ClO2)2 &control calculation = 'bands' prefix = 'K2PdN2xClO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7742999610115362 celldm(2) = 1.0000000000000000 celldm(3) = 0.5246716275785751 celldm(4) = 0.1503015610047536 celldm(5) = 0.1503015610047536 celldm(6) = -0.5196569594879551 nat = 11 ntyp = 5 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-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 289 0.00000000 0.00000000 0.00000000 1.0 0.01175077 0.01175077 0.00092665 1.0 0.02350154 0.02350154 0.00185331 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