! Pwscf input file created with ciftopw.py ! Compound: CrBr2 &control calculation = 'bands' prefix = 'CrBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5544261641102386 celldm(2) = 1.0000000000000000 celldm(3) = 1.5551712623028504 celldm(4) = 0.0602085722929856 celldm(5) = 0.0602085722929856 celldm(6) = 0.5834065463505155 nat = 3 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 402 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.01111111 0.00000000 1.0 0.02222222 0.02222222 0.00000000 1.0 0.03333333 0.03333333 0.00000000 1.0 0.04444444 0.04444444 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.06666667 0.06666667 0.00000000 1.0 0.07777778 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