! Pwscf input file created with ciftopw.py ! Compound: Ca3Mn2O7 &control calculation = 'bands' prefix = 'Ca3Mn2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.0635623865292061 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9328952943126197 celldm(5) = -0.9328952943126197 celldm(6) = 0.8657905886252393 nat = 12 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 347 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00819672 1.0 0.00000000 0.00000000 0.01639344 1.0 0.00000000 0.00000000 0.02459016 1.0 0.00000000 0.00000000 0.03278689 1.0 0.00000000 0.00000000 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