! Pwscf input file created with ciftopw.py ! Compound: Cs3BP2 &control calculation = 'bands' prefix = 'Cs3BP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0341088185357243 celldm(2) = 1.0000000000000000 celldm(3) = 1.4294177477061956 celldm(4) = 0.2411387730906145 celldm(5) = 0.2411387730906145 celldm(6) = 0.0164844243859605 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 325.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 221 0.00000000 0.00000000 0.00000000 1.0 0.01467252 0.01467252 0.00096532 1.0 0.02934503 0.02934503 0.00193064 1.0 0.04401755 0.04401755 0.00289595 1.0 0.05869006 0.05869006 0.00386127 1.0 0.07336258 0.07336258 0.00482659 1.0 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