! Pwscf input file created with ciftopw.py ! Compound: Si2Hg6O7 &control calculation = 'bands' prefix = 'Si2Hg6O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2662165958268474 celldm(2) = 1.0000000000000000 celldm(3) = 0.8533969212940754 celldm(4) = 0.3099700617605307 celldm(5) = 0.3099700617605307 celldm(6) = 0.4019056163105654 nat = 15 ntyp = 3 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 235 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 0.00000000 1.0 0.03448276 0.03448276 0.00000000 1.0 0.05172414 0.05172414 0.00000000 1.0 0.06896552 0.06896552 0.00000000 1.0 0.08620690 0.08620690 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