! Pwscf input file created with ciftopw.py ! Compound: HgO &control calculation = 'bands' prefix = 'HgO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4690819790600003 celldm(2) = 1.2003610108303253 celldm(3) = 1.2653429602888089 celldm(4) = -0.0069812602979615 celldm(5) = -0.0017453283658981 celldm(6) = -0.0157073173118207 nat = 16 ntyp = 2 ecutwfc = 47.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.39583333 0.00000000 1.0 0.00000000 -0.37500000 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