! Pwscf input file created with ciftopw.py ! Compound: MgH4(ClO)2 &control calculation = 'bands' prefix = 'MgH4xClOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6773624272768899 celldm(2) = 1.0000000000000000 celldm(3) = 0.6457804758081750 celldm(4) = 0.1018367028633039 celldm(5) = 0.1018367028633039 celldm(6) = -0.1449115500326346 nat = 9 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 338 0.00000000 0.00000000 0.00000000 1.0 0.01149250 0.01149250 0.00075579 1.0 0.02298500 0.02298500 0.00151159 1.0 0.03447750 0.03447750 0.00226738 1.0 0.04597000 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