! Pwscf input file created with ciftopw.py ! Compound: MgH2SeO5 &control calculation = 'bands' prefix = 'MgH2SeO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0964741995228096 celldm(2) = 1.0000000000000000 celldm(3) = 1.4289015363493902 celldm(4) = 0.2947180642639322 celldm(5) = 0.2947180642639322 celldm(6) = -0.1333715853482055 nat = 18 ntyp = 4 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.01076004 0.01076004 0.00453130 1.0 0.02152008 0.02152008 0.00906260 1.0 0.03228012 0.03228012 0.01359390 1.0 0.04304015 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