! Pwscf input file created with ciftopw.py ! Compound: CaBi2 &control calculation = 'bands' prefix = 'CaBi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7137746924172141 celldm(2) = 1.0000000000000000 celldm(3) = 0.5215641677407504 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8587465409941272 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 344 0.00000000 0.00000000 0.00000000 1.0 0.00747218 0.00747218 0.00000000 1.0 0.01494436 0.01494436 0.00000000 1.0 0.02241654 0.02241654 0.00000000 1.0 0.02988872 0.02988872 0.00000000 1.0 0.03736090 0.03736090 0.00000000 1.0 0.04483308 0.04483308 0.00000000 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