! Pwscf input file created with ciftopw.py ! Compound: KC8 &control calculation = 'scf' prefix = 'KC8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.7601783523345489 celldm(2) = 0.9534652318561727 celldm(3) = 0.4268295847771828 celldm(4) = 0.1121459539611782 celldm(5) = 0.3199023167818561 celldm(6) = 0.9055980208924822 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 K 39.0983 K.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