! Pwscf input file created with pymatgen.py ! Compound: BeSO4 &control calculation = 'bands' prefix = 'BeSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8600846398199824 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5414521973110491 celldm(5) = -0.5414521973110491 celldm(6) = 0.0829043946220976 nat = 6 ntyp = 3 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01000000 1.0 0.00000000 -0.00000000 0.02000000 1.0 0.00000000 -0.00000000 0.03000000 1.0 0.00000000 -0.00000000 0.04000000 1.0 0.00000000 -0.00000000 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