! Pwscf input file created with ciftopw.py ! Compound: Rb2SnSe3 &control calculation = 'bands' 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-05 mixing_beta = 3.00000000e-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 crystal 182 0.50000000 0.00000000 -0.00000000 1.0 0.48000000 0.00000000 -0.00000000 1.0 0.46000000 0.00000000 -0.00000000 1.0 0.44000000 0.00000000 -0.00000000 1.0 0.42000000 0.00000000 -0.00000000 1.0 0.40000000 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