! Pwscf input file created with ciftopw.py ! Compound: CoReO4 &control calculation = 'bands' prefix = 'CoReO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8588104340431357 celldm(2) = 1.0000000000000000 celldm(3) = 0.6169738610706665 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0341144068008412 nat = 6 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 490 0.00000000 0.00000000 0.00000000 1.0 0.01028735 0.01028735 0.00000000 1.0 0.02057470 0.02057470 0.00000000 1.0 0.03086205 0.03086205 0.00000000 1.0 0.04114940 0.04114940 0.00000000 1.0 0.05143675 0.05143675 0.00000000 1.0 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