! Pwscf input file created with ciftopw.py ! Compound: BaHg2 &control calculation = 'bands' prefix = 'BaHg2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2005330531683036 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6877582495632084 celldm(5) = -0.2201638130586672 celldm(6) = -0.0920779373781240 nat = 6 ntyp = 2 ecutwfc = 43.00000000 ecutrho = 416.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 313 0.00000000 0.00000000 0.00000000 1.0 -0.00799945 0.00799945 0.00799945 1.0 -0.01599891 0.01599891 0.01599891 1.0 -0.02399836 0.02399836 0.02399836 1.0 -0.03199781 0.03199781 0.03199781 1.0 -0.03999726 0.03999726 0.03999726 1.0 -0.04799672 0.04799672 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