! Pwscf input file created with ciftopw.py ! Compound: HgC2(SN)2 &control calculation = 'bands' prefix = 'HgC2xSNx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9648347345088411 celldm(2) = 1.0000000000000000 celldm(3) = 1.1090351139487296 celldm(4) = 0.0862605516482765 celldm(5) = 0.0862605516482765 celldm(6) = 0.7573635104734995 nat = 7 ntyp = 4 ecutwfc = 44.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.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 341 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.01666667 0.00000000 1.0 0.03333333 0.03333333 0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.06666667 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