! Pwscf input file created with ciftopw.py ! Compound: MoSeCl7O &control calculation = 'bands' prefix = 'MoSeCl7O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2239675192030006 celldm(2) = 1.0798458881360435 celldm(3) = 1.2712900225853596 celldm(4) = -0.0444912046882886 celldm(5) = -0.3686113320303076 celldm(6) = -0.2988742413464012 nat = 20 ntyp = 4 ecutwfc = 50.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 180 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47619048 0.00000000 1.0 0.00000000 -0.45238095 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 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