! Pwscf input file created with ciftopw.py ! Compound: K2GeSe3 &control calculation = 'bands' prefix = 'K2GeSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0239915161880013 celldm(2) = 1.0798026697620429 celldm(3) = 1.2426001160766105 celldm(4) = 0.2655561174868090 celldm(5) = 0.3123349185122326 celldm(6) = 0.4003490325568949 nat = 12 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 192 0.50000000 0.00000000 0.00000000 1.0 0.48076923 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.44230769 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.40384615 0.00000000 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