! 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) = 8.9508761194973978 celldm(2) = 1.0285859055018369 celldm(3) = 1.2379554955031036 celldm(4) = 0.0180282744425811 celldm(5) = 0.1567102735535364 celldm(6) = 0.0445435126568338 nat = 12 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 281 0.50000000 0.00000000 0.00000000 1.0 0.48529412 0.00000000 0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.45588235 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.42647059 0.00000000 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