! Pwscf input file created with ciftopw.py ! Compound: P4Ru &control calculation = 'scf' prefix = 'P4Ru' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9062785861570006 celldm(2) = 1.5160195204752813 celldm(3) = 1.5953744960746872 celldm(4) = -0.3596711239753888 celldm(5) = -0.0061086143906781 celldm(6) = -0.1818922936862269 nat = 15 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 4 4 0 0 0