! Pwscf input file created with pymatgen.py ! Compound: Bi2CO5 &control calculation = 'bands' prefix = 'Bi2CO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9141749434607078 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8624447102455479 celldm(5) = -0.8622309214580792 celldm(6) = 0.7246756317036274 nat = 8 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 399 0.00000000 0.00000000 0.00000000 1.0 -0.00613498 0.00613498 0.00613498 1.0 -0.01226997 0.01226997 0.01226997 1.0 -0.01840495 0.01840495 0.01840495 1.0 -0.02453994 0.02453994 0.02453994 1.0 -0.03067492 0.03067492 0.03067492 1.0 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