! Pwscf input file created with ciftopw.py ! Compound: NaH3SO5 &control calculation = 'bands' prefix = 'NaH3SO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4153093053954198 celldm(2) = 1.0000000000000000 celldm(3) = 1.4568025399027056 celldm(4) = 0.3251726305194542 celldm(5) = 0.3251726305194542 celldm(6) = 0.0011546599525579 nat = 20 ntyp = 4 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 303 0.00000000 0.00000000 0.00000000 1.0 0.01191852 0.01191852 0.00564595 1.0 0.02383705 0.02383705 0.01129190 1.0 0.03575557 0.03575557 0.01693785 1.0 0.04767409 0.04767409 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