! Pwscf input file created with ciftopw.py ! Compound: Sr(GeRu)2 &control calculation = 'bands' prefix = 'SrxGeRux2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3082015170480616 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7411020279312716 celldm(5) = -0.7411020279312716 celldm(6) = 0.4822040558625439 nat = 5 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00961538 1.0 0.00000000 -0.00000000 0.01923077 1.0 0.00000000 -0.00000000 0.02884615 1.0 0.00000000 -0.00000000 0.03846154 1.0 0.00000000 -0.00000000 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