! Pwscf input file created with ciftopw.py ! Compound: YSi3 &control calculation = 'scf' prefix = 'YSi3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0477324503833607 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5269010928991564 celldm(5) = -0.5269010928991564 celldm(6) = 0.0538021857983127 nat = 16 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 258.00000000 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 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 4 4 5 0 0 0