! Pwscf input file created with ciftopw.py ! Compound: RbTaGeS5 &control calculation = 'bands' prefix = 'RbTaGeS5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2205230190440002 celldm(2) = 1.0052887364208118 celldm(3) = 1.2843053173241856 celldm(4) = 0.3366022594127925 celldm(5) = 0.2058626087698814 celldm(6) = 0.2481827041409242 nat = 16 ntyp = 4 ecutwfc = 44.00000000 ecutrho = 265.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 190 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 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