! Pwscf input file created with ciftopw.py ! Compound: MgH4(CO)2 &control calculation = 'bands' prefix = 'MgH4xCOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7182750719039852 celldm(2) = 1.0000000000000000 celldm(3) = 0.6436416434046012 celldm(4) = 0.0976900352972131 celldm(5) = 0.0976900352972131 celldm(6) = -0.1424687101308902 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 337 0.00000000 0.00000000 0.00000000 1.0 0.01151707 0.01151707 0.00072416 1.0 0.02303414 0.02303414 0.00144833 1.0 0.03455122 0.03455122 0.00217249 1.0 0.04606829 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