! Pwscf input file created with ciftopw.py ! Compound: Cu2SnSe3 &control calculation = 'bands' prefix = 'Cu2SnSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0566330077575170 celldm(2) = 1.0000000000000000 celldm(3) = 1.0095128480247308 celldm(4) = 0.1694378127598979 celldm(5) = 0.1694378127598979 celldm(6) = -0.4956882852910101 nat = 12 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 250.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 263 0.00000000 0.00000000 0.00000000 1.0 0.01044670 0.01044670 0.00178690 1.0 0.02089339 0.02089339 0.00357381 1.0 0.03134009 0.03134009 0.00536071 1.0 0.04178678 0.04178678 0.00714761 1.0 0.05223348 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