! Pwscf input file created with ciftopw.py ! Compound: Mn3WO6 &control calculation = 'bands' prefix = 'Mn3WO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7348172970160878 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.0254662302013722 celldm(5) = -0.0254662302013722 celldm(6) = -0.0254662302013724 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 374.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.01108143 -0.01164584 0.01108143 1.0 0.02216287 -0.02329168 0.02216287 1.0 0.03324430 -0.03493752 0.03324430 1.0 0.04432574 -0.04658335 0.04432574 1.0 0.05540717 -0.05822919 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