! Pwscf input file created with ciftopw.py ! Compound: Ag2Mo2O7 &control calculation = 'bands' prefix = 'Ag2Mo2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5178799029550003 celldm(2) = 1.2306808859721079 celldm(3) = 1.2602132895816243 celldm(4) = -0.3485720473218152 celldm(5) = -0.0575640269595672 celldm(6) = -0.3987490689252460 nat = 22 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 216 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 -0.00000000 1.0 0.00000000 -0.44000000 0.00000000 1.0 0.00000000 -0.42000000 0.00000000 1.0 0.00000000 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