*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 -7.500 grid.xmax 2.015 grid.num 9000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-895.8041680550808 (Hartree) NormRD= 7.7957867856871 SCF= 2 Eeigen=-894.5649237438205 (Hartree) NormRD= 7.4304943742214 SCF= 3 Eeigen=-894.1813511189188 (Hartree) NormRD= 7.0954589295905 SCF= 4 Eeigen=-890.2798858729799 (Hartree) NormRD= 3.4688813605858 SCF= 5 Eeigen=-935.6766486478696 (Hartree) NormRD= 6.4528565621081 SCF= 6 Eeigen=-915.8311620854442 (Hartree) NormRD= 2.2944545355870 SCF= 7 Eeigen=-884.7763972495602 (Hartree) NormRD= 0.3324979321068 SCF= 8 Eeigen=-887.5396159039021 (Hartree) NormRD= 0.0186966309892 SCF= 9 Eeigen=-885.2404543917955 (Hartree) NormRD= 0.0137407176273 SCF= 10 Eeigen=-887.4442448218095 (Hartree) NormRD= 0.0145824939507 SCF= 11 Eeigen=-885.6629330541222 (Hartree) NormRD= 0.0009944676350 SCF= 12 Eeigen=-886.1658210461061 (Hartree) NormRD= 0.0001411782148 SCF= 13 Eeigen=-885.9509045387458 (Hartree) NormRD= 0.0000507685925 SCF= 14 Eeigen=-886.1559250458459 (Hartree) NormRD= 0.0001057947734 SCF= 15 Eeigen=-886.0583163530914 (Hartree) NormRD= 0.0000038972998 SCF= 16 Eeigen=-886.0389668468198 (Hartree) NormRD= 0.0000001167173 SCF= 17 Eeigen=-886.0359092562392 (Hartree) NormRD= 0.0000000145859 SCF= 18 Eeigen=-886.0360059639235 (Hartree) NormRD= 0.0000000071416 SCF= 19 Eeigen=-886.0355412772739 (Hartree) NormRD= 0.0000000020925 SCF= 20 Eeigen=-886.0364529255386 (Hartree) NormRD= 0.0000000017914 SCF= 21 Eeigen=-886.0351808597084 (Hartree) NormRD= 0.0000000050715 SCF= 22 Eeigen=-886.0357692806990 (Hartree) NormRD= 0.0000000004780 SCF= 23 Eeigen=-886.0359747068411 (Hartree) NormRD= 0.0000000000098 SCF= 24 Eeigen=-886.0359842321999 (Hartree) NormRD= 0.0000000000050 SCF= 25 Eeigen=-886.0359842917228 (Hartree) NormRD= 0.0000000000050 SCF= 26 Eeigen=-886.0359843463633 (Hartree) NormRD= 0.0000000000050 SCF= 27 Eeigen=-886.0359844008265 (Hartree) NormRD= 0.0000000000049 SCF= 28 Eeigen=-886.0359844551084 (Hartree) NormRD= 0.0000000000049 SCF= 29 Eeigen=-886.0359845092112 (Hartree) NormRD= 0.0000000000049 SCF= 30 Eeigen=-886.0359845631340 (Hartree) NormRD= 0.0000000000049 SCF= 31 Eeigen=-886.0359846168764 (Hartree) NormRD= 0.0000000000048 SCF= 32 Eeigen=-886.0359846704418 (Hartree) NormRD= 0.0000000000048 SCF= 33 Eeigen=-886.0359847238237 (Hartree) NormRD= 0.0000000000048 SCF= 34 Eeigen=-886.0359847770334 (Hartree) NormRD= 0.0000000000048 SCF= 35 Eeigen=-886.0359848300683 (Hartree) NormRD= 0.0000000000047 SCF= 36 Eeigen=-886.0359848829233 (Hartree) NormRD= 0.0000000000047 SCF= 37 Eeigen=-886.0359849356043 (Hartree) NormRD= 0.0000000000047 SCF= 38 Eeigen=-886.0359849881114 (Hartree) NormRD= 0.0000000000047 SCF= 39 Eeigen=-886.0359850404434 (Hartree) NormRD= 0.0000000000047 SCF= 40 Eeigen=-886.0359850925997 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -301.0432612899072 n= 2 l= 0 -35.9661816660725 n= 2 l= 1 -30.9934374623258 n= 3 l= 0 -4.0082338325564 n= 3 l= 1 -2.5784222279821 n= 3 l= 2 -0.2807713279957 n= 4 l= 0 -0.1616513748573 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -886.0359850925997 Ekin = 1537.8170071576212 EHart = 652.4708397466586 Exc = -60.8163781886173 Eec = -3648.2723124721169 Etot = Ekin + EHart + Exc + Eec Etot = -1518.8008437564545 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.16085158425055 l mu 0 1 0.53930443178215 l mu 0 2 1.62380826339240 l mu 0 3 2.98254887796114 l mu 0 4 4.53235244234094 l mu 1 0 -2.57316002963405 l mu 1 1 0.05562509866188 l mu 1 2 0.76290186609025 l mu 1 3 1.92780881726552 l mu 1 4 3.51155460208446 l mu 2 0 -0.27300954286975 l mu 2 1 0.39370811865035 l mu 2 2 1.25269266565875 l mu 2 3 2.55883411907240 l mu 2 4 4.30326911020549 l mu 3 0 0.64740084340682 l mu 3 1 1.52894941314184 l mu 3 2 2.71997511891215 l mu 3 3 4.25074008371173 l mu 3 4 6.16119062023470 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5