! Pwscf input file created with pymatgen.py ! Compound: SnSe &control calculation = 'bands' prefix = 'SnSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7046464316436563 celldm(2) = 1.0000000000000000 celldm(3) = 0.6913328593183046 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7598000821730262 nat = 4 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 394 0.00000000 0.00000000 0.00000000 1.0 0.00676484 0.00676484 0.00000000 1.0 0.01352968 0.01352968 0.00000000 1.0 0.02029451 0.02029451 0.00000000 1.0 0.02705935 0.02705935 0.00000000 1.0 0.03382419 0.03382419 0.00000000 1.0 0.04058903 0.04058903 0.00000000 1.0 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