*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni6.0 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 2.079 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 6.00000 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=-895.8069905927682 (Hartree) NormRD= 7.7766650573810 SCF= 2 Eeigen=-894.5675256527752 (Hartree) NormRD= 7.4129015853420 SCF= 3 Eeigen=-894.1981333399533 (Hartree) NormRD= 7.0784713121601 SCF= 4 Eeigen=-890.4460290592739 (Hartree) NormRD= 3.3073509174173 SCF= 5 Eeigen=-933.9456671971745 (Hartree) NormRD= 5.8888759310982 SCF= 6 Eeigen=-914.7250173537236 (Hartree) NormRD= 2.0782863364815 SCF= 7 Eeigen=-884.2420559213042 (Hartree) NormRD= 0.3724254003873 SCF= 8 Eeigen=-888.7936989224668 (Hartree) NormRD= 0.0227397731443 SCF= 9 Eeigen=-884.8190500886973 (Hartree) NormRD= 0.0312400146240 SCF= 10 Eeigen=-886.2392986016733 (Hartree) NormRD= 0.0028022198684 SCF= 11 Eeigen=-886.5158691221794 (Hartree) NormRD= 0.0006978525931 SCF= 12 Eeigen=-886.5580935504355 (Hartree) NormRD= 0.0002278134994 SCF= 13 Eeigen=-886.5492848861999 (Hartree) NormRD= 0.0000451729119 SCF= 14 Eeigen=-886.5642249132983 (Hartree) NormRD= 0.0000039208476 SCF= 15 Eeigen=-886.5546302123844 (Hartree) NormRD= 0.0000007469350 SCF= 16 Eeigen=-886.5765928701647 (Hartree) NormRD= 0.0000011320750 SCF= 17 Eeigen=-886.5634974859834 (Hartree) NormRD= 0.0000000122269 SCF= 18 Eeigen=-886.5648243411175 (Hartree) NormRD= 0.0000000023728 SCF= 19 Eeigen=-886.5644719388463 (Hartree) NormRD= 0.0000000006541 SCF= 20 Eeigen=-886.5643943506750 (Hartree) NormRD= 0.0000000001636 SCF= 21 Eeigen=-886.5644249280205 (Hartree) NormRD= 0.0000000000588 SCF= 22 Eeigen=-886.5644258590642 (Hartree) NormRD= 0.0000000000520 SCF= 23 Eeigen=-886.5644259158931 (Hartree) NormRD= 0.0000000000517 SCF= 24 Eeigen=-886.5644259323129 (Hartree) NormRD= 0.0000000000516 SCF= 25 Eeigen=-886.5644259487433 (Hartree) NormRD= 0.0000000000515 SCF= 26 Eeigen=-886.5644259651737 (Hartree) NormRD= 0.0000000000513 SCF= 27 Eeigen=-886.5644259816120 (Hartree) NormRD= 0.0000000000512 SCF= 28 Eeigen=-886.5644259980562 (Hartree) NormRD= 0.0000000000511 SCF= 29 Eeigen=-886.5644260145012 (Hartree) NormRD= 0.0000000000510 SCF= 30 Eeigen=-886.5644260309512 (Hartree) NormRD= 0.0000000000509 SCF= 31 Eeigen=-886.5644260474080 (Hartree) NormRD= 0.0000000000508 SCF= 32 Eeigen=-886.5644260638657 (Hartree) NormRD= 0.0000000000507 SCF= 33 Eeigen=-886.5644260803307 (Hartree) NormRD= 0.0000000000506 SCF= 34 Eeigen=-886.5644260967983 (Hartree) NormRD= 0.0000000000505 SCF= 35 Eeigen=-886.5644261132733 (Hartree) NormRD= 0.0000000000504 SCF= 36 Eeigen=-886.5644261297498 (Hartree) NormRD= 0.0000000000503 SCF= 37 Eeigen=-886.5644261462297 (Hartree) NormRD= 0.0000000000502 SCF= 38 Eeigen=-886.5644261627148 (Hartree) NormRD= 0.0000000000501 SCF= 39 Eeigen=-886.5644261792040 (Hartree) NormRD= 0.0000000000500 SCF= 40 Eeigen=-886.5644261956951 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -301.0642692301643 n= 2 l= 0 -35.9850605721810 n= 2 l= 1 -31.0123287057563 n= 3 l= 0 -4.0269477539105 n= 3 l= 1 -2.5971413346667 n= 3 l= 2 -0.2986834134606 n= 4 l= 0 -0.1827917664806 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -886.5644261956951 Ekin = 1537.7010667522775 EHart = 651.9679286194228 Exc = -60.7962266679918 Eec = -3647.7050368183050 Etot = Ekin + EHart + Exc + Eec Etot = -1518.8322681145964 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18206476221372 l mu 0 1 0.40015397945578 l mu 0 2 1.29609734946917 l mu 0 3 2.46451592122249 l mu 0 4 3.80556082870978 l mu 1 0 -2.59188263978134 l mu 1 1 0.02096803145742 l mu 1 2 0.59399674474061 l mu 1 3 1.54595354986308 l mu 1 4 2.85060477656962 l mu 2 0 -0.29088889133830 l mu 2 1 0.31472908271116 l mu 2 2 1.01457244133757 l mu 2 3 2.08147100157685 l mu 2 4 3.51240677915307 l mu 3 0 0.53971999688416 l mu 3 1 1.28061584150562 l mu 3 2 2.28274076375004 l mu 3 3 3.56114803742079 l mu 3 4 5.14327436104666 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5