! Pwscf input file created with ciftopw.py ! Compound: KCu2P2H3(O4F)2 &control calculation = 'bands' prefix = 'KCu2P2H3xO4Fx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4708438553188117 celldm(2) = 1.0000000000000000 celldm(3) = 1.3995839539953485 celldm(4) = 0.3795552224696934 celldm(5) = 0.3795552224696934 celldm(6) = 0.3468344275573865 nat = 18 ntyp = 6 ecutwfc = 50.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 274 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 0.00000000 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