! Pwscf input file created with ciftopw.py ! Compound: K2NbCuS4 &control calculation = 'scf' prefix = 'K2NbCuS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.1280500076659941 celldm(2) = 0.8945813532841334 celldm(3) = 0.5365909640472331 celldm(4) = 0.0918762505466229 celldm(5) = 0.4544001834985635 celldm(6) = 0.8452813874302763 nat = 16 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 278.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 5 0 0 0