! Pwscf input file created with ciftopw.py ! Compound: HgH3IO6 &control calculation = 'bands' prefix = 'HgH3IO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0867474181065013 celldm(2) = 1.1046064261204116 celldm(3) = 1.1670167411874801 celldm(4) = 0.4177560754699040 celldm(5) = 0.2342768601614139 celldm(6) = 0.4405816722198369 nat = 11 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF I 126.9045 I.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 277 0.50000000 0.00000000 -0.00000000 1.0 0.48648649 -0.00000000 -0.00000000 1.0 0.47297297 0.00000000 0.00000000 1.0 0.45945946 0.00000000 -0.00000000 1.0 0.44594595 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