! Pwscf input file created with ciftopw.py ! Compound: MoO3 &control calculation = 'bands' prefix = 'MoO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.9674197214430000 celldm(2) = 1.0724165988608625 celldm(3) = 1.9243287225386490 celldm(4) = 0.2376858923261729 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 310 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 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