! Pwscf input file created with ciftopw.py ! Compound: SnSe &control calculation = 'bands' prefix = 'SnSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 4.1573971757999999 celldm(2) = 1.9190909090909094 celldm(3) = 5.2636363636363637 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 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-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 ATOMIC_POSITIONS crystal K_POINTS crystal 508 0.00000000 0.00000000 0.00000000 1.0 0.00694444 -0.00000000 0.00000000 1.0 0.01388889 -0.00000000 0.00000000 1.0 0.02083333 -0.00000000 0.00000000 1.0 0.02777778 -0.00000000 0.00000000 1.0 0.03472222 0.00000000 0.00000000 1.0 0.04166667 -0.00000000 0.00000000 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