! Pwscf input file created with ciftopw.py ! Compound: Na3Mo(OF)3 &control calculation = 'bands' prefix = 'Na3MoxOFx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0318423785841961 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5348243492904898 celldm(5) = 0.5348243492904898 celldm(6) = 0.5348243492904898 nat = 10 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 251 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.04411765 0.00000000 -0.00000000 1.0 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