! Pwscf input file created with ciftopw.py ! Compound: Y3Ga8Rh3 &control calculation = 'bands' prefix = 'Y3Ga8Rh3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6541331418313838 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8642710462000579 celldm(5) = -0.3137210012371260 celldm(6) = 0.1779920474371842 nat = 14 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 Ga 69.7230 Ga.rel-pbe-dnl-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 293 0.00000000 0.00000000 0.00000000 1.0 -0.00680013 0.00680013 0.00680013 1.0 -0.01360025 0.01360025 0.01360025 1.0 -0.02040038 0.02040038 0.02040038 1.0 -0.02720050 0.02720050 0.02720050 1.0 -0.03400063 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