! Pwscf input file created with ciftopw.py ! Compound: Ge3W5 &control calculation = 'bands' prefix = 'Ge3W5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9052344490983248 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1113125247310119 celldm(5) = -0.1113125247310119 celldm(6) = -0.7773749505379759 nat = 16 ntyp = 2 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 W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 245 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02173913 1.0 0.00000000 -0.00000000 0.04347826 1.0 0.00000000 -0.00000000 0.06521739 1.0 0.00000000 -0.00000000 0.08695652 1.0 0.00000000 -0.00000000 0.10869565 1.0 0.00000000 -0.00000000 0.13043478 1.0 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