*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni4.0 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 1.792 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 4.00000 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=-889.8793614472725 (Hartree) NormRD=3289.1116230035445 SCF= 2 Eeigen=-881.6030761136850 (Hartree) NormRD=3285.4276311688873 SCF= 3 Eeigen=-983.8226684087629 (Hartree) NormRD=480.3236456065039 SCF= 4 Eeigen=-972.8239300606749 (Hartree) NormRD= 75.0187870532143 SCF= 5 Eeigen=-983.8762830745595 (Hartree) NormRD= 11.6374805616634 SCF= 6 Eeigen=-982.2730624208727 (Hartree) NormRD= 1.8620246202577 SCF= 7 Eeigen=-983.7096877978828 (Hartree) NormRD= 0.5663794235421 SCF= 8 Eeigen=-983.4750591492527 (Hartree) NormRD= 0.0740298202001 SCF= 9 Eeigen=-983.6866013850089 (Hartree) NormRD= 0.0165712991115 SCF= 10 Eeigen=-983.6502406772837 (Hartree) NormRD= 0.0026886804250 SCF= 11 Eeigen=-983.6650546258244 (Hartree) NormRD= 0.0386586936207 SCF= 12 Eeigen=-983.6660268061256 (Hartree) NormRD= 0.0018382579019 SCF= 13 Eeigen=-983.6663682874771 (Hartree) NormRD= 0.0006679477717 SCF= 14 Eeigen=-983.6648188732419 (Hartree) NormRD= 0.0017519870961 SCF= 15 Eeigen=-983.6650205374644 (Hartree) NormRD= 0.0006018457802 SCF= 16 Eeigen=-983.6644420223787 (Hartree) NormRD= 0.0005697274364 SCF= 17 Eeigen=-983.6540904909474 (Hartree) NormRD= 0.0001386054255 SCF= 18 Eeigen=-983.6521325032157 (Hartree) NormRD= 0.0000221719427 SCF= 19 Eeigen=-983.6503916074344 (Hartree) NormRD= 0.0252563039344 SCF= 20 Eeigen=-983.6504483081499 (Hartree) NormRD= 0.0000040474222 SCF= 21 Eeigen=-983.6504476183551 (Hartree) NormRD= 0.0030878369700 SCF= 22 Eeigen=-983.6504796999091 (Hartree) NormRD= 0.0030816652953 SCF= 23 Eeigen=-983.6665050337891 (Hartree) NormRD= 0.0007696471760 SCF= 24 Eeigen=-983.6752035049498 (Hartree) NormRD= 0.0001231988472 SCF= 25 Eeigen=-983.6786102229366 (Hartree) NormRD= 0.0000197206727 SCF= 26 Eeigen=-983.6798740811970 (Hartree) NormRD= 0.0000031567466 SCF= 27 Eeigen=-983.6803696398673 (Hartree) NormRD= 0.0031865933423 SCF= 28 Eeigen=-983.6803372438462 (Hartree) NormRD= 0.0125574233320 SCF= 29 Eeigen=-983.6803620177569 (Hartree) NormRD= 0.0125323248767 SCF= 30 Eeigen=-983.6927084529209 (Hartree) NormRD= 0.0113335423138 SCF= 31 Eeigen=-983.6647510722057 (Hartree) NormRD= 0.0004727859651 SCF= 32 Eeigen=-983.6756892199355 (Hartree) NormRD= 0.0025725288454 SCF= 33 Eeigen=-983.6730529097647 (Hartree) NormRD= 0.0139031702132 SCF= 34 Eeigen=-983.6735177352953 (Hartree) NormRD= 0.0270964980734 SCF= 35 Eeigen=-983.6736317036365 (Hartree) NormRD= 0.0268299153586 SCF= 36 Eeigen=-983.6850708585938 (Hartree) NormRD= 0.0062510175790 SCF= 37 Eeigen=-983.6811947124571 (Hartree) NormRD= 0.0010006360256 SCF= 38 Eeigen=-983.6812412755925 (Hartree) NormRD= 0.0044502069600 SCF= 39 Eeigen=-983.6775443011697 (Hartree) NormRD= 0.0000662485797 SCF= 40 Eeigen=-983.6779081236031 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -320.2678779467138 n= 2 l= 0 -40.3775807657190 n= 2 l= 1 -37.1467867847437 n= 3 l= 0 -4.9232968127394 n= 3 l= 1 -3.6140771979201 n= 3 l= 2 -0.9849082729163 n= 4 l= 0 -0.2040043003700 n= 4 l= 1 0.1080573064253 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -983.6779081236031 Ekin = 245.2470864405447 EHart = 558.8843223454290 Exc = -48.0556222251425 Eec = -2283.1642362683915 Etot = Ekin + EHart + Exc + Eec Etot = -1527.0884497075604 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20360348435635 l mu 0 1 1.12332637011448 l mu 0 2 2.77362439916859 l mu 0 3 5.12026656210875 l mu 0 4 8.11830926553190 l mu 1 0 -3.60964706020135 l mu 1 1 0.22492129967013 l mu 1 2 1.81530784793111 l mu 1 3 4.20484114843339 l mu 1 4 7.26087525956567 l mu 2 0 -0.97805202780411 l mu 2 1 0.72665688563265 l mu 2 2 2.47398487307807 l mu 2 3 5.16558777960893 l mu 2 4 8.61887024953329 l mu 3 0 1.21263689117002 l mu 3 1 2.97016012875263 l mu 3 2 5.31355199733461 l mu 3 3 8.15518693387972 l mu 3 4 11.86654660465684 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5