! Pwscf input file created with pymatgen.py ! Compound: SiCu2Se3 &control calculation = 'bands' prefix = 'SiCu2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8043672677361133 celldm(2) = 1.0000000000000000 celldm(3) = 0.9789279097469362 celldm(4) = 0.1493753982722096 celldm(5) = 0.1493753982722096 celldm(6) = -0.5156348748728320 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 Se 78.9600 Se_MT_PBE.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.01030921 0.01030921 0.00150749 1.0 0.02061842 0.02061842 0.00301499 1.0 0.03092763 0.03092763 0.00452248 1.0 0.04123684 0.04123684 0.00602997 1.0 0.05154606 0.05154606 0.00753746 1.0 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