! Pwscf input file created with ciftopw.py ! Compound: Cs(SbSe2)2 &control calculation = 'scf' prefix = 'CsxSbSe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3266826262469991 celldm(2) = 1.0809443507588536 celldm(3) = 1.5032960294343101 celldm(4) = 0.1650476058606774 celldm(5) = 0.0624421386622913 celldm(6) = 0.2662291182820112 nat = 14 ntyp = 3 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 4 3 0 0 0