! 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) = 11.8791888323847061 celldm(2) = 1.0000000000000000 celldm(3) = 0.6006811942420779 celldm(4) = 0.0503767017513013 celldm(5) = 0.0503767017513013 celldm(6) = -0.3014914415243585 nat = 7 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 318 0.00000000 0.00000000 0.00000000 1.0 0.01164166 0.01164166 0.00035228 1.0 0.02328331 0.02328331 0.00070456 1.0 0.03492497 0.03492497 0.00105684 1.0 0.04656662 0.04656662 0.00140912 1.0 0.05820828 0.05820828 0.00176140 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