! Pwscf input file created with ciftopw.py ! Compound: Na2MoO4 &control calculation = 'bands' prefix = 'Na2MoO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8460545700712068 celldm(2) = 0.8537511382137912 celldm(3) = 0.7529485973786135 celldm(4) = 0.2300936981996520 celldm(5) = 0.5565058406448402 celldm(6) = 0.6805024108887057 nat = 14 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 311 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.03448276 -0.00000000 0.03448276 1.0 0.05172414 -0.00000000 0.05172414 1.0 0.06896552 -0.00000000 0.06896552 1.0 0.08620690 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