! Pwscf input file created with ciftopw.py ! Compound: MnBiAsO5 &control calculation = 'bands' prefix = 'MnBiAsO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1289313010399997 celldm(2) = 1.2813432835820895 celldm(3) = 1.2882462686567167 celldm(4) = -0.3308438212522162 celldm(5) = -0.3333132475682373 celldm(6) = -0.1029661436131211 nat = 16 ntyp = 4 ecutwfc = 80.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 230 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 -0.00000000 1.0 0.00000000 -0.44000000 -0.00000000 1.0 0.00000000 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