! Pwscf input file created with ciftopw.py ! Compound: Na4Ge2Se5 &control calculation = 'bands' prefix = 'Na4Ge2Se5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3679216461859998 celldm(2) = 1.1447554424653654 celldm(3) = 1.5065026858919988 celldm(4) = 0.2850192624699762 celldm(5) = 0.3282072675677876 celldm(6) = 0.1438380667450321 nat = 22 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 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 176 0.50000000 0.00000000 0.00000000 1.0 0.47916667 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.39583333 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