! Pwscf input file created with ciftopw.py ! Compound: C &control calculation = 'scf' prefix = 'C' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.4956245171641598 celldm(2) = 0.8990520819820627 celldm(3) = 0.6191925853041963 celldm(4) = 0.1721742346119353 celldm(5) = 0.4643989812126676 celldm(6) = 0.7924430725299272 nat = 2 ntyp = 1 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 12 12 12 0 0 0