*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni8.0 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 2.303 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 8.00000 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=-895.8222720569943 (Hartree) NormRD= 7.7509853065479 SCF= 2 Eeigen=-894.5833035857669 (Hartree) NormRD= 7.3891039573447 SCF= 3 Eeigen=-894.2334553761777 (Hartree) NormRD= 7.0554413264588 SCF= 4 Eeigen=-890.6882143941888 (Hartree) NormRD= 3.0840253377755 SCF= 5 Eeigen=-935.4757866835358 (Hartree) NormRD= 7.0830434283684 SCF= 6 Eeigen=-908.0831878052181 (Hartree) NormRD= 1.2985110426362 SCF= 7 Eeigen=-892.1676557182893 (Hartree) NormRD= 0.0808759861626 SCF= 8 Eeigen=-887.9187136823923 (Hartree) NormRD= 0.0379379225938 SCF= 9 Eeigen=-887.1830151290247 (Hartree) NormRD= 0.0045100864567 SCF= 10 Eeigen=-887.5681570236160 (Hartree) NormRD= 0.0005400623000 SCF= 11 Eeigen=-886.9926158315843 (Hartree) NormRD= 0.0009541274846 SCF= 12 Eeigen=-887.3344577835306 (Hartree) NormRD= 0.0000096645644 SCF= 13 Eeigen=-887.3606028407515 (Hartree) NormRD= 0.0000023964055 SCF= 14 Eeigen=-887.3652491498426 (Hartree) NormRD= 0.0000008854080 SCF= 15 Eeigen=-887.3671366161868 (Hartree) NormRD= 0.0000001430839 SCF= 16 Eeigen=-887.3700822787830 (Hartree) NormRD= 0.0000000169680 SCF= 17 Eeigen=-887.3677868520284 (Hartree) NormRD= 0.0000000223738 SCF= 18 Eeigen=-887.3698444440967 (Hartree) NormRD= 0.0000000007703 SCF= 19 Eeigen=-887.3694889902988 (Hartree) NormRD= 0.0000000001228 SCF= 20 Eeigen=-887.3695591419971 (Hartree) NormRD= 0.0000000000433 SCF= 21 Eeigen=-887.3695609755055 (Hartree) NormRD= 0.0000000000403 SCF= 22 Eeigen=-887.3695610503393 (Hartree) NormRD= 0.0000000000402 SCF= 23 Eeigen=-887.3695611013857 (Hartree) NormRD= 0.0000000000401 SCF= 24 Eeigen=-887.3695611523552 (Hartree) NormRD= 0.0000000000400 SCF= 25 Eeigen=-887.3695612032448 (Hartree) NormRD= 0.0000000000399 SCF= 26 Eeigen=-887.3695612540470 (Hartree) NormRD= 0.0000000000398 SCF= 27 Eeigen=-887.3695613047651 (Hartree) NormRD= 0.0000000000397 SCF= 28 Eeigen=-887.3695613554033 (Hartree) NormRD= 0.0000000000397 SCF= 29 Eeigen=-887.3695614059618 (Hartree) NormRD= 0.0000000000396 SCF= 30 Eeigen=-887.3695614564368 (Hartree) NormRD= 0.0000000000395 SCF= 31 Eeigen=-887.3695615068349 (Hartree) NormRD= 0.0000000000394 SCF= 32 Eeigen=-887.3695615571470 (Hartree) NormRD= 0.0000000000393 SCF= 33 Eeigen=-887.3695616073784 (Hartree) NormRD= 0.0000000000393 SCF= 34 Eeigen=-887.3695616575312 (Hartree) NormRD= 0.0000000000392 SCF= 35 Eeigen=-887.3695617076021 (Hartree) NormRD= 0.0000000000391 SCF= 36 Eeigen=-887.3695617575912 (Hartree) NormRD= 0.0000000000390 SCF= 37 Eeigen=-887.3695618075034 (Hartree) NormRD= 0.0000000000389 SCF= 38 Eeigen=-887.3695618573327 (Hartree) NormRD= 0.0000000000389 SCF= 39 Eeigen=-887.3695619070834 (Hartree) NormRD= 0.0000000000388 SCF= 40 Eeigen=-887.3695619567532 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -301.0986329155086 n= 2 l= 0 -36.0138480326466 n= 2 l= 1 -31.0410054750016 n= 3 l= 0 -4.0554635986603 n= 3 l= 1 -2.6258470379914 n= 3 l= 2 -0.3261241104873 n= 4 l= 0 -0.2117824506329 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -887.3695619567532 Ekin = 1537.5435318712523 EHart = 651.2100075413171 Exc = -60.7677355951735 Eec = -3646.8737157364044 Etot = Ekin + EHart + Exc + Eec Etot = -1518.8879119190085 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21114963963103 l mu 0 1 0.14163302707290 l mu 0 2 0.60175578978744 l mu 0 3 1.25516346504547 l mu 0 4 2.06839388148679 l mu 1 0 -2.62071463358830 l mu 1 1 -0.03428716600329 l mu 1 2 0.26106167562015 l mu 1 3 0.75013259154989 l mu 1 4 1.43673238851700 l mu 2 0 -0.31832483509720 l mu 2 1 0.15818492061334 l mu 2 2 0.51774761361078 l mu 2 3 1.07285596599144 l mu 2 4 1.82082842357694 l mu 3 0 0.30161354390966 l mu 3 1 0.71597983775097 l mu 3 2 1.28395991270076 l mu 3 3 2.00281925336762 l mu 3 4 2.87576320259481 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5