! Pwscf input file created with ciftopw.py ! Compound: BaSn2(HO2)2 &control calculation = 'bands' prefix = 'BaSn2xHO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8886011486179992 celldm(2) = 1.2450538007636238 celldm(3) = 1.3179451579312740 celldm(4) = 0.3027025986333062 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 4 ecutwfc = 48.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 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