! Pwscf input file created with ciftopw.py ! Compound: SrGe &control calculation = 'bands' prefix = 'SrGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6859538248133692 celldm(2) = 1.0000000000000002 celldm(3) = 0.6738421453833495 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6962380160102511 nat = 4 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 263.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 382 0.00000000 0.00000000 0.00000000 1.0 0.00755820 0.00755820 0.00000000 1.0 0.01511641 0.01511641 0.00000000 1.0 0.02267461 0.02267461 0.00000000 1.0 0.03023282 0.03023282 0.00000000 1.0 0.03779102 0.03779102 0.00000000 1.0 0.04534922 0.04534922 0.00000000 1.0 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