*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni7.0 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 2.197 grid.num 8000 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 0.00000000010000 <<< 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 7.00000 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=-883.4672620656497 (Hartree) NormRD= 0.1247338125233 SCF= 2 Eeigen=-882.2687560826295 (Hartree) NormRD= 0.0250041721620 SCF= 3 Eeigen=-882.2590190314309 (Hartree) NormRD= 0.0247196132210 SCF= 4 Eeigen=-881.3815283603790 (Hartree) NormRD= 0.0123027919407 SCF= 5 Eeigen=-880.1842803585940 (Hartree) NormRD= 0.0042796972590 SCF= 6 Eeigen=-879.5203515978033 (Hartree) NormRD= 0.0022379005369 SCF= 7 Eeigen=-879.4529814716523 (Hartree) NormRD= 0.0000380433187 SCF= 8 Eeigen=-879.3615048419888 (Hartree) NormRD= 0.0000194044474 SCF= 9 Eeigen=-879.4787410597188 (Hartree) NormRD= 0.0000349626759 SCF= 10 Eeigen=-879.4136826775692 (Hartree) NormRD= 0.0000002931249 SCF= 11 Eeigen=-879.4082597686287 (Hartree) NormRD= 0.0000000463429 SCF= 12 Eeigen=-879.4097009707881 (Hartree) NormRD= 0.0000000256452 SCF= 13 Eeigen=-879.4060330496925 (Hartree) NormRD= 0.0000000345974 SCF= 14 Eeigen=-879.4082742970604 (Hartree) NormRD= 0.0000000004595 SCF= 15 Eeigen=-879.4081791476325 (Hartree) NormRD= 0.0000000002088 SCF= 16 Eeigen=-879.4081861071843 (Hartree) NormRD= 0.0000000001621 SCF= 17 Eeigen=-879.4081795704382 (Hartree) NormRD= 0.0000000001513 SCF= 18 Eeigen=-879.4081786207799 (Hartree) NormRD= 0.0000000001497 SCF= 19 Eeigen=-879.4081784390933 (Hartree) NormRD= 0.0000000001493 SCF= 20 Eeigen=-879.4081782580034 (Hartree) NormRD= 0.0000000001490 SCF= 21 Eeigen=-879.4081780775134 (Hartree) NormRD= 0.0000000001487 SCF= 22 Eeigen=-879.4081778976093 (Hartree) NormRD= 0.0000000001484 SCF= 23 Eeigen=-879.4081777183146 (Hartree) NormRD= 0.0000000001481 SCF= 24 Eeigen=-879.4081775395915 (Hartree) NormRD= 0.0000000001478 SCF= 25 Eeigen=-879.4081773614636 (Hartree) NormRD= 0.0000000001475 SCF= 26 Eeigen=-879.4081771839280 (Hartree) NormRD= 0.0000000001472 SCF= 27 Eeigen=-879.4081770069664 (Hartree) NormRD= 0.0000000001469 SCF= 28 Eeigen=-879.4081768305882 (Hartree) NormRD= 0.0000000001465 SCF= 29 Eeigen=-879.4081766547984 (Hartree) NormRD= 0.0000000001462 SCF= 30 Eeigen=-879.4081764795773 (Hartree) NormRD= 0.0000000001459 SCF= 31 Eeigen=-879.4081763049468 (Hartree) NormRD= 0.0000000001456 SCF= 32 Eeigen=-879.4081761308801 (Hartree) NormRD= 0.0000000001453 SCF= 33 Eeigen=-879.4081759573886 (Hartree) NormRD= 0.0000000001450 SCF= 34 Eeigen=-879.4081757844739 (Hartree) NormRD= 0.0000000001447 SCF= 35 Eeigen=-879.4081756121234 (Hartree) NormRD= 0.0000000001444 SCF= 36 Eeigen=-879.4081754403392 (Hartree) NormRD= 0.0000000001441 SCF= 37 Eeigen=-879.4081752691336 (Hartree) NormRD= 0.0000000001438 SCF= 38 Eeigen=-879.4081750984668 (Hartree) NormRD= 0.0000000001435 SCF= 39 Eeigen=-879.4081749283873 (Hartree) NormRD= 0.0000000001432 SCF= 40 Eeigen=-879.4081747588522 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -298.0226821874311 n= 2 l= 0 -35.3710874919000 n= 2 l= 1 -30.9292199458980 n= 3 l= 0 -3.9834859311635 n= 3 l= 1 -2.6380664901438 n= 3 l= 2 -0.3730322809821 n= 4 l= 0 -0.2247027094031 n= 4 l= 1 -0.0409839643524 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -879.4081747588522 Ekin = 1500.5010717448579 EHart = 646.6917412949545 Exc = -60.2237983846009 Eec = -3593.5567261439487 Etot = Ekin + EHart + Exc + Eec Etot = -1506.5877114887373 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22421827776378 l mu 0 1 0.21333435883383 l mu 0 2 0.83226640091387 l mu 0 3 1.64759414491360 l mu 0 4 2.60128526341322 l mu 1 0 -2.63104561398996 l mu 1 1 -0.02234194709465 l mu 1 2 0.39161516588158 l mu 1 3 1.08239888259765 l mu 1 4 2.03342535202304 l mu 2 0 -0.36519279525169 l mu 2 1 0.19459473090196 l mu 2 2 0.67796640414745 l mu 2 3 1.41867828527564 l mu 2 4 2.41524464923992 l mu 3 0 0.37645891022916 l mu 3 1 0.92578442550785 l mu 3 2 1.69342411057527 l mu 3 3 2.68756431598070 l mu 3 4 3.89292462161768 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5