! Pwscf input file created with pymatgen.py ! Compound: Bi(BO2)3 &control calculation = 'bands' prefix = 'BixBO2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2186924366860428 celldm(2) = 1.0000000000000000 celldm(3) = 1.4957882343870235 celldm(4) = 0.2187033304578007 celldm(5) = 0.2187033304578007 celldm(6) = 0.3478191742979865 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 325.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 335 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.01086957 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.03260870 0.03260870 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.05434783 0.05434783 0.00000000 1.0 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