! Pwscf input file created with ciftopw.py ! Compound: Rb2Cr2O7 &control calculation = 'bands' prefix = 'Rb2Cr2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0463332762369983 celldm(2) = 1.0185658549710750 celldm(3) = 1.0536795371989776 celldm(4) = -0.3328195445229866 celldm(5) = -0.0141366960380327 celldm(6) = -0.3237522902202787 nat = 22 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 196 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.47916667 0.00000000 1.0 0.00000000 -0.45833333 -0.00000000 1.0 0.00000000 -0.43750000 -0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.39583333 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