! Pwscf input file created with pymatgen.py ! Compound: HgI2 &control calculation = 'bands' prefix = 'HgI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3096082280501271 celldm(2) = 1.0000000000000002 celldm(3) = 3.1546949266414757 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4282952133955066 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 334 0.00000000 0.00000000 0.00000000 1.0 0.00744825 0.00744825 0.00000000 1.0 0.01489650 0.01489650 0.00000000 1.0 0.02234475 0.02234475 0.00000000 1.0 0.02979299 0.02979299 0.00000000 1.0 0.03724124 0.03724124 0.00000000 1.0 0.04468949 0.04468949 0.00000000 1.0 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