! Pwscf input file created with ciftopw.py ! Compound: SbTe2F6 &control calculation = 'scf' prefix = 'SbTe2F6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7714381373000023 celldm(2) = 1.4168421052631577 celldm(3) = 1.4710758356478113 celldm(4) = 0.3039651395903440 celldm(5) = 0.2316139513491312 celldm(6) = 0.2193353855473709 nat = 18 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 3 3 0 0 0