! Pwscf input file created with ciftopw.py ! Compound: Cs2GeSe3 &control calculation = 'bands' prefix = 'Cs2GeSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1732024793548739 celldm(2) = 1.0000000000000000 celldm(3) = 1.2871586023378092 celldm(4) = 0.4971811445487462 celldm(5) = 0.4971811445487462 celldm(6) = 0.5753055271891635 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 218 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.05555556 0.05555556 -0.00000000 1.0 0.07407407 0.07407407 0.00000000 1.0 0.09259259 0.09259259 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