! Pwscf input file created with ciftopw.py ! Compound: K3GeSe3 &control calculation = 'bands' prefix = 'K3GeSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8653699825481134 celldm(2) = 1.0000000000000000 celldm(3) = 1.0780005075913444 celldm(4) = 0.2597439630751738 celldm(5) = 0.2597439630751738 celldm(6) = -0.3344124267397881 nat = 14 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.00000000 0.00000000 0.00000000 1.0 0.01338203 0.01338203 0.00374702 1.0 0.02676405 0.02676405 0.00749405 1.0 0.04014608 0.04014608 0.01124107 1.0 0.05352811 0.05352811 0.01498809 1.0 0.06691013 0.06691013 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