! 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) = 11.7855562604255670 celldm(2) = 1.0000000000000000 celldm(3) = 0.6923590741237829 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7612067504107531 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-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 392 0.00000000 0.00000000 0.00000000 1.0 0.00675943 0.00675943 0.00000000 1.0 0.01351887 0.01351887 0.00000000 1.0 0.02027830 0.02027830 0.00000000 1.0 0.02703774 0.02703774 0.00000000 1.0 0.03379717 0.03379717 0.00000000 1.0 0.04055661 0.04055661 0.00000000 1.0 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