! Pwscf input file created with ciftopw.py ! Compound: K(Sn3Au2)2 &control calculation = 'scf' prefix = 'KxSn3Au2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.7135673036500769 celldm(2) = 0.9817763840696812 celldm(3) = 0.5078090745325305 celldm(4) = 0.2223976728988173 celldm(5) = 0.2894642914084183 celldm(6) = 0.8688408276167444 nat = 22 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 424.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 4 4 0 0 0