! Pwscf input file created with ciftopw.py ! Compound: Li2CrCl4 &control calculation = 'bands' prefix = 'Li2CrCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5855340131800997 celldm(2) = 1.0000000000000000 celldm(3) = 1.0357266560477503 celldm(4) = 0.4739215305694879 celldm(5) = 0.4739215305694879 celldm(6) = -0.0009835740711570 nat = 14 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 0.01199558 0.01199558 0.00056530 1.0 0.02399116 0.02399116 0.00113060 1.0 0.03598675 0.03598675 0.00169589 1.0 0.04798233 0.04798233 0.00226119 1.0 0.05997791 0.05997791 0.00282649 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