! Pwscf input file created with ciftopw.py ! Compound: Rb2SnSe3 &control calculation = 'scf' prefix = 'Rb2SnSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6457113665689995 celldm(2) = 1.0940312976042099 celldm(3) = 1.2440105248580531 celldm(4) = 0.2751340026092020 celldm(5) = 0.3277126281955836 celldm(6) = 0.4051415867798626 nat = 12 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 259.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 4 3 0 0 0