! Pwscf input file created with ciftopw.py ! Compound: Y2Si5Rh3 &control calculation = 'scf' prefix = 'Y2Si5Rh3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2247743415320542 celldm(2) = 1.0000000000000000 celldm(3) = 0.7020327496498346 celldm(4) = 0.3281571059812692 celldm(5) = 0.3281571059812692 celldm(6) = -0.0546586187939604 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-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 3 3 5 0 0 0