! Pwscf input file created with ciftopw.py ! Compound: CsLiCl2 &control calculation = 'bands' prefix = 'CsLiCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4963460706010459 celldm(2) = 1.0000000000000000 celldm(3) = 1.2639978390348252 celldm(4) = 0.0541282379830101 celldm(5) = 0.0541282379830101 celldm(6) = -0.5580368070394566 nat = 16 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 0.00000000 0.00000000 1.0 0.01106609 0.01106609 0.00075712 1.0 0.02213218 0.02213218 0.00151424 1.0 0.03319828 0.03319828 0.00227136 1.0 0.04426437 0.04426437 0.00302848 1.0 0.05533046 0.05533046 0.00378560 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