! Pwscf input file created with ciftopw.py ! Compound: Ga5Rh3 &control calculation = 'bands' prefix = 'Ga5Rh3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3749306314289989 celldm(2) = 1.3414634146341466 celldm(3) = 1.5863737149768191 celldm(4) = -0.1866955031087190 celldm(5) = -0.2532514496123283 celldm(6) = -0.1993679344171971 nat = 16 ntyp = 2 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 Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 0.00000000 1.0 0.00000000 -0.44000000 0.00000000 1.0 0.00000000 -0.42000000 0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 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