*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 0.70000 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 3.40000 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 4.00000 <<< 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=-970.2972612283447 (Hartree) NormRD= 10.2956788464962 SCF= 2 Eeigen=-968.9228055962826 (Hartree) NormRD= 9.8610686571283 SCF= 3 Eeigen=-968.4893135468604 (Hartree) NormRD= 9.3704079612387 SCF= 4 Eeigen=-964.1103378811438 (Hartree) NormRD= 4.0384913917241 SCF= 5 Eeigen=-1008.4920334563982 (Hartree) NormRD= 7.5747280176500 SCF= 6 Eeigen=-980.2573715639977 (Hartree) NormRD= 1.2592065993456 SCF= 7 Eeigen=-965.0856590134098 (Hartree) NormRD= 0.1067925407962 SCF= 8 Eeigen=-961.3868020763078 (Hartree) NormRD= 0.0560725446409 SCF= 9 Eeigen=-960.9304478227768 (Hartree) NormRD= 0.0035742724105 SCF= 10 Eeigen=-960.8821821595499 (Hartree) NormRD= 0.0002755465696 SCF= 11 Eeigen=-960.9665657392932 (Hartree) NormRD= 0.0000302759341 SCF= 12 Eeigen=-960.8823401308657 (Hartree) NormRD= 0.0000241136322 SCF= 13 Eeigen=-961.0160466041058 (Hartree) NormRD= 0.0000446123504 SCF= 14 Eeigen=-960.9510938699644 (Hartree) NormRD= 0.0000010846727 SCF= 15 Eeigen=-960.9411839576921 (Hartree) NormRD= 0.0000000589902 SCF= 16 Eeigen=-960.9399346107060 (Hartree) NormRD= 0.0000000251781 SCF= 17 Eeigen=-960.9405346038570 (Hartree) NormRD= 0.0000000084381 SCF= 18 Eeigen=-960.9400000162722 (Hartree) NormRD= 0.0000000017282 SCF= 19 Eeigen=-960.9409478720336 (Hartree) NormRD= 0.0000000021329 SCF= 20 Eeigen=-960.9403813625518 (Hartree) NormRD= 0.0000000000413 SCF= 21 Eeigen=-960.9404374302352 (Hartree) NormRD= 0.0000000000109 SCF= 22 Eeigen=-960.9404373771932 (Hartree) NormRD= 0.0000000000106 SCF= 23 Eeigen=-960.9404373737798 (Hartree) NormRD= 0.0000000000330 SCF= 24 Eeigen=-960.9404371046234 (Hartree) NormRD= 0.0000000000328 SCF= 25 Eeigen=-960.9404368363732 (Hartree) NormRD= 0.0000000000326 SCF= 26 Eeigen=-960.9404365690397 (Hartree) NormRD= 0.0000000000324 SCF= 27 Eeigen=-960.9404363026136 (Hartree) NormRD= 0.0000000000323 SCF= 28 Eeigen=-960.9404360370897 (Hartree) NormRD= 0.0000000000321 SCF= 29 Eeigen=-960.9404357724678 (Hartree) NormRD= 0.0000000000319 SCF= 30 Eeigen=-960.9404355087360 (Hartree) NormRD= 0.0000000000317 SCF= 31 Eeigen=-960.9404352459093 (Hartree) NormRD= 0.0000000000315 SCF= 32 Eeigen=-960.9404349839614 (Hartree) NormRD= 0.0000000000313 SCF= 33 Eeigen=-960.9404347229167 (Hartree) NormRD= 0.0000000000311 SCF= 34 Eeigen=-960.9404344627517 (Hartree) NormRD= 0.0000000000310 SCF= 35 Eeigen=-960.9404342034659 (Hartree) NormRD= 0.0000000000308 SCF= 36 Eeigen=-960.9404339450613 (Hartree) NormRD= 0.0000000000306 SCF= 37 Eeigen=-960.9404336875315 (Hartree) NormRD= 0.0000000000304 SCF= 38 Eeigen=-960.9404334308739 (Hartree) NormRD= 0.0000000000302 SCF= 39 Eeigen=-960.9404331750989 (Hartree) NormRD= 0.0000000000301 SCF= 40 Eeigen=-960.9404329201730 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -324.8312391959830 n= 2 l= 0 -39.1970860341869 n= 2 l= 1 -33.9092771809377 n= 3 l= 0 -4.3847979380763 n= 3 l= 1 -2.8451418044823 n= 3 l= 2 -0.3499256575797 n= 4 l= 0 -0.2191708764716 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -960.9404329201730 Ekin = 1676.0904508848175 EHart = 713.3954303706114 Exc = -64.7350706155933 Eec = -3978.1006814675970 Etot = Ekin + EHart + Exc + Eec Etot = -1653.3498708277614 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21847467274408 l mu 0 1 0.13722975466666 l mu 0 2 0.59231260697867 l mu 0 3 1.24326469635733 l mu 0 4 2.06056160749094 l mu 1 0 -2.83929110963712 l mu 1 1 -0.03313076783372 l mu 1 2 0.25830683095308 l mu 1 3 0.74233311328877 l mu 1 4 1.42363145300054 l mu 2 0 -0.34080289351137 l mu 2 1 0.16089808568009 l mu 2 2 0.51906858220951 l mu 2 3 1.07322033720868 l mu 2 4 1.82099209785111 l mu 3 0 0.30556809911402 l mu 3 1 0.72254332472338 l mu 3 2 1.29377478054997 l mu 3 3 2.01556963095981 l mu 3 4 2.88845572328829 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5