! Pwscf input file created with ciftopw.py ! Compound: BaBePO4F &control calculation = 'bands' prefix = 'BaBePO4F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2132295363382131 celldm(2) = 1.0001745478476167 celldm(3) = 1.8598264804569711 celldm(4) = -0.2646100604416434 celldm(5) = -0.2647914717213089 celldm(6) = -0.0018852858598368 nat = 16 ntyp = 5 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48529412 -0.00000000 1.0 0.00000000 -0.47058824 -0.00000000 1.0 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