! Pwscf input file created with ciftopw.py ! Compound: CrCl3 &control calculation = 'bands' prefix = 'CrCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2602174495571550 celldm(2) = 1.0000000000000000 celldm(3) = 1.0260376234566035 celldm(4) = 0.1586149182255262 celldm(5) = 0.1586149182255262 celldm(6) = -0.4999749758632254 nat = 8 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 0.00900916 0.00900916 0.00146619 1.0 0.01801832 0.01801832 0.00293239 1.0 0.02702748 0.02702748 0.00439858 1.0 0.03603664 0.03603664 0.00586478 1.0 0.04504580 0.04504580 0.00733097 1.0 0.05405496 0.05405496 0.00879717 1.0 0.06306412 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