! Pwscf input file created with ciftopw.py ! Compound: Ca2MnReO6 &control calculation = 'bands' prefix = 'Ca2MnReO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6572419957847302 celldm(2) = 0.9654016174992065 celldm(3) = 1.6806052241470859 celldm(4) = 0.5718596590141491 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 4 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 239 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 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