! Pwscf input file created with ciftopw.py ! Compound: MnH2SO5 &control calculation = 'bands' prefix = 'MnH2SO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8836618871825550 celldm(2) = 1.0000000000000000 celldm(3) = 1.4841520619432638 celldm(4) = 0.2965970690217123 celldm(5) = 0.2965970690217123 celldm(6) = -0.0744416680462852 nat = 18 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 295 0.00000000 0.00000000 0.00000000 1.0 0.01073961 0.01073961 0.00317431 1.0 0.02147923 0.02147923 0.00634863 1.0 0.03221884 0.03221884 0.00952294 1.0 0.04295846 0.04295846 0.01269725 1.0 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