! Pwscf input file created with ciftopw.py ! Compound: Fe(Mo3Se4)2 &control calculation = 'bands' prefix = 'FexMo3Se4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5855750867400005 celldm(2) = 0.9999999999999999 celldm(3) = 1.0210210210210211 celldm(4) = -0.0579125104806940 celldm(5) = -0.1053963074338796 celldm(6) = -0.0197209420269165 nat = 15 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 217 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 -0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 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