! Pwscf input file created with ciftopw.py ! Compound: CsHg5Cl11 &control calculation = 'bands' prefix = 'CsHg5Cl11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5428008166525409 celldm(2) = 1.0000000000000000 celldm(3) = 0.7182828458435648 celldm(4) = 0.3192269040077386 celldm(5) = 0.3192269040077386 celldm(6) = -0.1812909784529770 nat = 17 ntyp = 3 ecutwfc = 80.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 230 0.00000000 0.00000000 0.00000000 1.0 0.01763607 0.01763607 0.00404387 1.0 0.03527214 0.03527214 0.00808773 1.0 0.05290822 0.05290822 0.01213160 1.0 0.07054429 0.07054429 0.01617547 1.0 0.08818036 0.08818036 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