! Pwscf input file created with ciftopw.py ! Compound: KP(HO2)2 &control calculation = 'bands' prefix = 'KPxHO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0105851091157270 celldm(2) = 0.8490137686527017 celldm(3) = 0.8439436275503717 celldm(4) = 0.3022004766425627 celldm(5) = 0.5873712619874267 celldm(6) = 0.5939736021475261 nat = 16 ntyp = 4 ecutwfc = 47.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 331 0.00000000 0.00000000 0.00000000 1.0 0.01612903 -0.00000000 0.01612903 1.0 0.03225806 -0.00000000 0.03225806 1.0 0.04838710 -0.00000000 0.04838710 1.0 0.06451613 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