! Pwscf input file created with ciftopw.py ! Compound: Y6PtI10 &control calculation = 'scf' prefix = 'Y6PtI10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3707992285483002 celldm(2) = 1.2557628834799530 celldm(3) = 1.2584848843478373 celldm(4) = -0.3026360600061078 celldm(5) = -0.1237053928201146 celldm(6) = -0.2613132495918339 nat = 17 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 433.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.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 3 3 0 0 0