*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni5.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 15000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 100 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-889.9882878689995 (Hartree) NormRD=3290.4169741299456 SCF= 2 Eeigen=-881.7156358315767 (Hartree) NormRD=3286.7306423588384 SCF= 3 Eeigen=-990.8189688630223 (Hartree) NormRD=479.8975115836179 SCF= 4 Eeigen=-979.1248955149734 (Hartree) NormRD= 75.0015191870592 SCF= 5 Eeigen=-990.8107455357365 (Hartree) NormRD= 11.5362800199992 SCF= 6 Eeigen=-989.2008434810335 (Hartree) NormRD= 1.8445619236580 SCF= 7 Eeigen=-990.7126550725644 (Hartree) NormRD= 0.4443227707017 SCF= 8 Eeigen=-990.4392333414861 (Hartree) NormRD= 0.0825363209523 SCF= 9 Eeigen=-990.6775522072269 (Hartree) NormRD= 0.0131109508830 SCF= 10 Eeigen=-990.6331190980105 (Hartree) NormRD= 0.0069906535748 SCF= 11 Eeigen=-990.6525149135473 (Hartree) NormRD= 0.0011173046443 SCF= 12 Eeigen=-990.6389785318297 (Hartree) NormRD= 0.0021599639100 SCF= 13 Eeigen=-990.6435356517063 (Hartree) NormRD= 0.0013667121765 SCF= 14 Eeigen=-990.6524974121882 (Hartree) NormRD= 0.0048859585089 SCF= 15 Eeigen=-990.6485007492402 (Hartree) NormRD= 0.0037688056856 SCF= 16 Eeigen=-990.6333454470939 (Hartree) NormRD= 0.0062976352514 SCF= 17 Eeigen=-990.6346087704779 (Hartree) NormRD= 0.0003449708453 SCF= 18 Eeigen=-990.6396145383525 (Hartree) NormRD= 0.0021742324545 SCF= 19 Eeigen=-990.6390644126425 (Hartree) NormRD= 0.0133516397849 SCF= 20 Eeigen=-990.6392168682652 (Hartree) NormRD= 0.0020884125231 SCF= 21 Eeigen=-990.6391275781090 (Hartree) NormRD= 0.0020684378160 SCF= 22 Eeigen=-990.6298366706604 (Hartree) NormRD= 0.0012532154253 SCF= 23 Eeigen=-990.6471257750886 (Hartree) NormRD= 0.0045622901366 SCF= 24 Eeigen=-990.6460380507730 (Hartree) NormRD= 0.0034589032707 SCF= 25 Eeigen=-990.6420940135042 (Hartree) NormRD= 0.0009381208765 SCF= 26 Eeigen=-990.6513103997073 (Hartree) NormRD= 0.0020482051723 SCF= 27 Eeigen=-990.6489275056689 (Hartree) NormRD= 0.0053874513596 SCF= 28 Eeigen=-990.6474279746349 (Hartree) NormRD= 0.0048426163485 SCF= 29 Eeigen=-990.6334221387550 (Hartree) NormRD= 0.0011469910014 SCF= 30 Eeigen=-990.6259862246762 (Hartree) NormRD= 0.0001835871183 SCF= 31 Eeigen=-990.6230222922029 (Hartree) NormRD= 0.0103890799625 SCF= 32 Eeigen=-990.6231960099964 (Hartree) NormRD= 0.0378833060602 SCF= 33 Eeigen=-990.6232748057905 (Hartree) NormRD= 0.0100919971144 SCF= 34 Eeigen=-990.6233249584260 (Hartree) NormRD= 0.0025463297941 SCF= 35 Eeigen=-990.6234696699987 (Hartree) NormRD= 0.0025255560851 SCF= 36 Eeigen=-990.6411295847588 (Hartree) NormRD= 0.0167836683482 SCF= 37 Eeigen=-990.6434562869448 (Hartree) NormRD= 0.0047974038858 SCF= 38 Eeigen=-990.6430387062268 (Hartree) NormRD= 0.0002336682184 SCF= 39 Eeigen=-990.6444741314434 (Hartree) NormRD= 0.0001907613275 SCF= 40 Eeigen=-990.6515289106600 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -320.5223347813572 n= 2 l= 0 -40.6267949522597 n= 2 l= 1 -37.3964773261326 n= 3 l= 0 -5.1707331260733 n= 3 l= 1 -3.8614888883106 n= 3 l= 2 -1.2306316683277 n= 4 l= 0 -0.4520320862573 n= 4 l= 1 -0.1669204717416 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -990.6515289106600 Ekin = 243.9455657524504 EHart = 552.3099787185425 Exc = -47.7875918282476 Eec = -2276.0408045476070 Etot = Ekin + EHart + Exc + Eec Etot = -1527.5728519048616 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.45175935269245 l mu 0 1 0.48292180034118 l mu 0 2 1.61598887731011 l mu 0 3 3.06372976183256 l mu 0 4 4.95179326991324 l mu 1 0 -3.85703348666295 l mu 1 1 -0.07672369240100 l mu 1 2 0.85105243007443 l mu 1 3 2.31572417306373 l mu 1 4 4.21861112857357 l mu 2 0 -1.22376271367203 l mu 2 1 0.31746715458497 l mu 2 2 1.29542429296890 l mu 2 3 2.88837138232556 l mu 2 4 4.99344537492436 l mu 3 0 0.69192299881803 l mu 3 1 1.72568891956965 l mu 3 2 3.26695912531710 l mu 3 3 5.14049614139081 l mu 3 4 7.35027696146348 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5