! Pwscf input file created with ciftopw.py ! Compound: HgC2(NO)2 &control calculation = 'bands' prefix = 'HgC2xNOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1018457163248119 celldm(2) = 1.0000000000000002 celldm(3) = 1.2864851860859019 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5845870500937060 nat = 14 ntyp = 4 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 312 0.00000000 0.00000000 0.00000000 1.0 0.00830367 0.00830367 0.00000000 1.0 0.01660735 0.01660735 0.00000000 1.0 0.02491102 0.02491102 0.00000000 1.0 0.03321470 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