! Pwscf input file created with pymatgen.py ! Compound: CrI2 &control calculation = 'bands' prefix = 'CrI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3651082421741059 celldm(2) = 1.0000000000000000 celldm(3) = 1.0611506686262306 celldm(4) = 0.8313466378366140 celldm(5) = 0.8313466378366140 celldm(6) = 0.8456925931714575 nat = 3 ntyp = 2 ecutwfc = 49.00000000 ecutrho = 457.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cr 51.9961 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 378 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.01063830 0.00000000 1.0 0.02127660 0.02127660 0.00000000 1.0 0.03191489 0.03191489 0.00000000 1.0 0.04255319 0.04255319 0.00000000 1.0 0.05319149 0.05319149 0.00000000 1.0 0.06382979 0.06382979 0.00000000 1.0 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