*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< 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=-7356.1811158431865 (Hartree) NormRD=76468.1402459895908 SCF= 2 Eeigen=-7296.4876278090096 (Hartree) NormRD=77586.6127331788739 SCF= 3 Eeigen=-7297.3594875845793 (Hartree) NormRD=77421.7471107308666 SCF= 4 Eeigen=-7553.6295576006551 (Hartree) NormRD=26319.3968523166914 SCF= 5 Eeigen=-7608.5674303895994 (Hartree) NormRD=8475.8131944760498 SCF= 6 Eeigen=-7158.8854656068288 (Hartree) NormRD=2929.5471893376703 SCF= 7 Eeigen=-6705.7697350567087 (Hartree) NormRD=949.7184060440263 SCF= 8 Eeigen=-6779.0710721970208 (Hartree) NormRD=326.2833364695321 SCF= 9 Eeigen=-6710.3879670052256 (Hartree) NormRD=115.1654568756339 SCF= 10 Eeigen=-6703.3973954142275 (Hartree) NormRD= 40.4085808387435 SCF= 11 Eeigen=-6694.3774020016353 (Hartree) NormRD= 14.2443259788200 SCF= 12 Eeigen=-6691.8806720009770 (Hartree) NormRD= 5.0176182383786 SCF= 13 Eeigen=-6689.7433520700934 (Hartree) NormRD= 1.7711604155946 SCF= 14 Eeigen=-6689.0273000253228 (Hartree) NormRD= 0.6254715475275 SCF= 15 Eeigen=-6688.4845483111330 (Hartree) NormRD= 0.2211139307403 SCF= 16 Eeigen=-6688.2833378281457 (Hartree) NormRD= 0.0782002804423 SCF= 17 Eeigen=-6688.1415621026663 (Hartree) NormRD= 0.0276821986165 SCF= 18 Eeigen=-6688.0843111987142 (Hartree) NormRD= 0.0098039530437 SCF= 19 Eeigen=-6688.0463942761780 (Hartree) NormRD= 0.0034746217434 SCF= 20 Eeigen=-6688.0299174273405 (Hartree) NormRD= 0.0012320177303 SCF= 21 Eeigen=-6688.0195424122066 (Hartree) NormRD= 0.0004370856376 SCF= 22 Eeigen=-6688.0147709774419 (Hartree) NormRD= 0.0001551309857 SCF= 23 Eeigen=-6688.0118889678224 (Hartree) NormRD= 0.0000550833160 SCF= 24 Eeigen=-6688.0105117973098 (Hartree) NormRD= 0.0000195657281 SCF= 25 Eeigen=-6688.0097112236399 (Hartree) NormRD= 0.0000069521743 SCF= 26 Eeigen=-6688.0093210741143 (Hartree) NormRD= 0.0000024709903 SCF= 27 Eeigen=-6688.0091026945311 (Hartree) NormRD= 0.0000008784877 SCF= 28 Eeigen=-6688.0089967755075 (Hartree) NormRD= 0.0000003123934 SCF= 29 Eeigen=-6688.0089393538092 (Hartree) NormRD= 0.0000001111094 SCF= 30 Eeigen=-6688.0089129578228 (Hartree) NormRD= 0.0000000395253 SCF= 31 Eeigen=-6688.0088998675174 (Hartree) NormRD= 0.0000000140621 SCF= 32 Eeigen=-6688.0088955779465 (Hartree) NormRD= 0.0000000050037 SCF= 33 Eeigen=-6688.0088936674319 (Hartree) NormRD= 0.0000000017807 SCF= 34 Eeigen=-6688.0088935883168 (Hartree) NormRD= 0.0000000006337 SCF= 35 Eeigen=-6688.0088938899235 (Hartree) NormRD= 0.0000000002256 SCF= 36 Eeigen=-6688.0088942288912 (Hartree) NormRD= 0.0000000001250 SCF= 37 Eeigen=-6688.0088942999955 (Hartree) NormRD= 0.0000000001110 SCF= 38 Eeigen=-6688.0088943087048 (Hartree) NormRD= 0.0000000001094 SCF= 39 Eeigen=-6688.0088943098772 (Hartree) NormRD= 0.0000000001092 SCF= 40 Eeigen=-6688.0088943111405 (Hartree) NormRD= 0.0000000001089 SCF= 41 Eeigen=-6688.0088943123492 (Hartree) NormRD= 0.0000000001087 SCF= 42 Eeigen=-6688.0088943135524 (Hartree) NormRD= 0.0000000001085 SCF= 43 Eeigen=-6688.0088943147784 (Hartree) NormRD= 0.0000000001083 SCF= 44 Eeigen=-6688.0088943159844 (Hartree) NormRD= 0.0000000001081 SCF= 45 Eeigen=-6688.0088943172241 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1769.8714754866610 n= 2 l= 0 -290.9202027228390 n= 2 l= 1 -259.9771479960823 n= 3 l= 0 -63.9975557906341 n= 3 l= 1 -54.4013464956407 n= 3 l= 2 -41.0537960615368 n= 4 l= 0 -12.6738245445282 n= 4 l= 1 -9.5130729048970 n= 4 l= 2 -4.9702298572485 n= 4 l= 3 -0.0914532109138 n= 5 l= 0 -1.6374423800520 n= 5 l= 1 -0.8842719255159 n= 6 l= 0 -0.1362124353662 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6688.0088943172241 Ekin = 11621.4729976426734 EHart = 4220.8062614168657 Exc = -235.1678219268969 Eec = -26439.0478068040647 Etot = Ekin + EHart + Exc + Eec Etot = -10831.9363696714227 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.63578151396827 l mu 0 1 -0.13716756747227 l mu 0 2 0.06702825325855 l mu 0 3 0.32726585001154 l mu 0 4 0.69906534333371 l mu 1 0 -0.88229396329418 l mu 1 1 -0.03863350826001 l mu 1 2 0.14353779027376 l mu 1 3 0.42821311374038 l mu 1 4 0.82007990925767 l mu 2 0 -0.06204072572862 l mu 2 1 0.09002023019513 l mu 2 2 0.31028955432851 l mu 2 3 0.63447271424304 l mu 2 4 1.05712798078874 l mu 3 0 -0.07851389978844 l mu 3 1 0.12778997093519 l mu 3 2 0.33126660638319 l mu 3 3 0.62449034263576 l mu 3 4 1.00927626646606 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5