! Pwscf input file created with ciftopw.py ! Compound: Y2Ge5Rh3 &control calculation = 'bands' prefix = 'Y2Ge5Rh3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6511547156418516 celldm(2) = 1.0000000000000000 celldm(3) = 0.7027088707383572 celldm(4) = 0.3317585158961940 celldm(5) = 0.3317585158961940 celldm(6) = -0.0575198198556021 nat = 20 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 229 0.00000000 0.00000000 0.00000000 1.0 0.01563674 0.01563674 0.00011188 1.0 0.03127348 0.03127348 0.00022377 1.0 0.04691022 0.04691022 0.00033565 1.0 0.06254696 0.06254696 0.00044754 1.0 0.07818370 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