*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.90000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7669.2465276581288 (Hartree) NormRD=83378.6543659862655 SCF= 2 Eeigen=-7573.4396488951033 (Hartree) NormRD=83268.9581317357952 SCF= 3 Eeigen=-7840.7856268283822 (Hartree) NormRD=27887.9899637193266 SCF= 4 Eeigen=-7582.2323902315275 (Hartree) NormRD=9236.0008527527425 SCF= 5 Eeigen=-6964.6278849616065 (Hartree) NormRD=2950.7185935874477 SCF= 6 Eeigen=-7029.6118061146235 (Hartree) NormRD=1007.6775401559302 SCF= 7 Eeigen=-6984.1329513771780 (Hartree) NormRD=351.0532626290638 SCF= 8 Eeigen=-6972.5185249446113 (Hartree) NormRD=122.4342512145400 SCF= 9 Eeigen=-6965.4422773762199 (Hartree) NormRD= 42.8536204887477 SCF= 10 Eeigen=-6962.1820583216359 (Hartree) NormRD= 15.0378748028648 SCF= 11 Eeigen=-6960.5792465108334 (Hartree) NormRD= 5.2889146159860 SCF= 12 Eeigen=-6959.8062508020657 (Hartree) NormRD= 1.8634613678953 SCF= 13 Eeigen=-6959.4150755253077 (Hartree) NormRD= 0.6575994718124 SCF= 14 Eeigen=-6959.2112151003885 (Hartree) NormRD= 0.2323761326845 SCF= 15 Eeigen=-6959.0999498623496 (Hartree) NormRD= 0.0822113018727 SCF= 16 Eeigen=-6959.0378569409395 (Hartree) NormRD= 0.0291438863469 SCF= 17 Eeigen=-6959.0026778790925 (Hartree) NormRD= 0.0103299260500 SCF= 18 Eeigen=-6958.9822324479492 (Hartree) NormRD= 0.0036642091386 SCF= 19 Eeigen=-6958.9702976191247 (Hartree) NormRD= 0.0013006211900 SCF= 20 Eeigen=-6958.9632551902032 (Hartree) NormRD= 0.0004619218196 SCF= 21 Eeigen=-6958.9590947795969 (Hartree) NormRD= 0.0001641336897 SCF= 22 Eeigen=-6958.9566426572546 (Hartree) NormRD= 0.0000583455354 SCF= 23 Eeigen=-6958.9551959255996 (Hartree) NormRD= 0.0000207477416 SCF= 24 Eeigen=-6958.9543442897721 (Hartree) NormRD= 0.0000073801225 SCF= 25 Eeigen=-6958.9538441712139 (Hartree) NormRD= 0.0000026258211 SCF= 26 Eeigen=-6958.9535514391855 (Hartree) NormRD= 0.0000009344532 SCF= 27 Eeigen=-6958.9533807452935 (Hartree) NormRD= 0.0000003326037 SCF= 28 Eeigen=-6958.9532912130262 (Hartree) NormRD= 0.0000001184029 SCF= 29 Eeigen=-6958.9532256297371 (Hartree) NormRD= 0.0000000421529 SCF= 30 Eeigen=-6958.9531926910568 (Hartree) NormRD= 0.0000000150089 SCF= 31 Eeigen=-6958.9531732243959 (Hartree) NormRD= 0.0000000053444 SCF= 32 Eeigen=-6958.9531623733046 (Hartree) NormRD= 0.0000000019031 SCF= 33 Eeigen=-6958.9531562676066 (Hartree) NormRD= 0.0000000006777 SCF= 34 Eeigen=-6958.9531528806046 (Hartree) NormRD= 0.0000000002414 SCF= 35 Eeigen=-6958.9531516193993 (Hartree) NormRD= 0.0000000001275 SCF= 36 Eeigen=-6958.9531514096234 (Hartree) NormRD= 0.0000000001112 SCF= 37 Eeigen=-6958.9531513849370 (Hartree) NormRD= 0.0000000001093 SCF= 38 Eeigen=-6958.9531513819893 (Hartree) NormRD= 0.0000000001091 SCF= 39 Eeigen=-6958.9531513790507 (Hartree) NormRD= 0.0000000001089 SCF= 40 Eeigen=-6958.9531513761467 (Hartree) NormRD= 0.0000000001087 SCF= 41 Eeigen=-6958.9531513731999 (Hartree) NormRD= 0.0000000001085 SCF= 42 Eeigen=-6958.9531513703023 (Hartree) NormRD= 0.0000000001082 SCF= 43 Eeigen=-6958.9531513673464 (Hartree) NormRD= 0.0000000001080 SCF= 44 Eeigen=-6958.9531513644824 (Hartree) NormRD= 0.0000000001078 SCF= 45 Eeigen=-6958.9531513615484 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1832.9313906611960 n= 2 l= 0 -302.9437797416414 n= 2 l= 1 -270.4382350121858 n= 3 l= 0 -67.1375670004569 n= 3 l= 1 -57.1001698605096 n= 3 l= 2 -43.3000798219813 n= 4 l= 0 -13.4877434891957 n= 4 l= 1 -10.1742913573562 n= 4 l= 2 -5.4410860989587 n= 4 l= 3 -0.3064422268660 n= 5 l= 0 -1.8206538114687 n= 5 l= 1 -1.0115559490955 n= 5 l= 2 -0.0990549575068 n= 6 l= 0 -0.1547795618897 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6958.9531513615484 Ekin = 12106.1554369849382 EHart = 4377.8494499504450 Exc = -241.5462372044918 Eec = -27500.2850028068133 Etot = Ekin + EHart + Exc + Eec Etot = -11257.8263530759214 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.81910573747379 l mu 0 1 -0.15658239925937 l mu 0 2 0.05922788471076 l mu 0 3 0.31359186521182 l mu 0 4 0.68036826737874 l mu 1 0 -1.00956918565802 l mu 1 1 -0.04607686896143 l mu 1 2 0.13466827699044 l mu 1 3 0.41419244898487 l mu 1 4 0.80160569362085 l mu 2 0 -0.09764597357284 l mu 2 1 0.08212396844854 l mu 2 2 0.29733207722594 l mu 2 3 0.61762966732310 l mu 2 4 1.03651207423973 l mu 3 0 -0.29101417933897 l mu 3 1 0.12939490670954 l mu 3 2 0.32717934013253 l mu 3 3 0.61557309880300 l mu 3 4 0.99751692325759 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5