! Pwscf input file created with ciftopw.py ! Compound: CuMoO4 &control calculation = 'bands' prefix = 'CuMoO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0031615369301985 celldm(2) = 1.0997984823199725 celldm(3) = 1.1724550521112127 celldm(4) = 0.2835634800302794 celldm(5) = 0.2927338712111654 celldm(6) = 0.0879555109364702 nat = 24 ntyp = 3 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 208 0.50000000 0.00000000 0.00000000 1.0 0.48076923 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.44230769 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.40384615 0.00000000 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