! Pwscf input file created with ciftopw.py ! Compound: KMn(SeO4)2 &control calculation = 'bands' prefix = 'KMnxSeO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1217073489030014 celldm(2) = 1.0333540501346592 celldm(3) = 1.6534079138181061 celldm(4) = 0.1187505714353838 celldm(5) = 0.0815906115681576 celldm(6) = 0.3759008207205868 nat = 12 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 257 0.50000000 0.00000000 0.00000000 1.0 0.48611111 -0.00000000 0.00000000 1.0 0.47222222 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 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