! Pwscf input file created with ciftopw.py ! Compound: Na2Ni3P2(HO5)2 &control calculation = 'bands' prefix = 'Na2Ni3P2xHO5x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5077404789452160 celldm(2) = 1.0000000000000000 celldm(3) = 0.6425678271447595 celldm(4) = 0.2290647035615894 celldm(5) = 0.2290647035615894 celldm(6) = 0.7248298435187257 nat = 19 ntyp = 5 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-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 272 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 -0.00000000 1.0 0.04347826 0.04347826 -0.00000000 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