! Pwscf input file created with ciftopw.py ! Compound: RbC8 &control calculation = 'scf' prefix = 'RbC8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.7109543252440886 celldm(2) = 0.9570795082249814 celldm(3) = 0.4098781038637120 celldm(4) = 0.1070663485405101 celldm(5) = 0.3074070956551162 celldm(6) = 0.9131953562975861 nat = 18 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 327.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 6 0 0 0