*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 70 max.ocupied.N 6 total.electron 70.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.00000 local.origin.ratio 2.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -4.00000 search.UpperE 40.00000 num.of.partition 1500 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10152.5243601711591 (Hartree) NormRD=125324.5816441603820 SCF= 2 Eeigen=-9345.1984317569895 (Hartree) NormRD=127333.7697187228041 SCF= 3 Eeigen=-9346.9728548611347 (Hartree) NormRD=127064.9851553255576 SCF= 4 Eeigen=-9737.7170014680923 (Hartree) NormRD=32223.4579555727760 SCF= 5 Eeigen=-9920.1395701823585 (Hartree) NormRD=3765.8162714618329 SCF= 6 Eeigen=-9161.5871719372444 (Hartree) NormRD=443.4139377883474 SCF= 7 Eeigen=-7682.6560065353524 (Hartree) NormRD=1414.5117540950043 SCF= 8 Eeigen=-8129.8719125012567 (Hartree) NormRD=631.9764720678569 SCF= 9 Eeigen=-8541.6606325477696 (Hartree) NormRD= 90.8847408010923 SCF= 10 Eeigen=-8518.8276518576440 (Hartree) NormRD= 22.5504829664458 SCF= 11 Eeigen=-8494.4035935436059 (Hartree) NormRD= 3.6239327100848 SCF= 12 Eeigen=-8508.3075767091796 (Hartree) NormRD= 0.4730958221960 SCF= 13 Eeigen=-8485.8244808672898 (Hartree) NormRD= 78.7395028757919 SCF= 14 Eeigen=-8490.9147121811002 (Hartree) NormRD= 0.3239709528531 SCF= 15 Eeigen=-8491.1243905122246 (Hartree) NormRD= 0.3121272168562 SCF= 16 Eeigen=-8496.5866421458559 (Hartree) NormRD= 0.0841738426561 SCF= 17 Eeigen=-8500.1469274608844 (Hartree) NormRD= 0.0197153655046 SCF= 18 Eeigen=-8501.3249348342615 (Hartree) NormRD= 0.0076264098149 SCF= 19 Eeigen=-8501.3328712535895 (Hartree) NormRD= 0.0029802707296 SCF= 20 Eeigen=-8501.0018462617372 (Hartree) NormRD= 0.0005322794544 SCF= 21 Eeigen=-8501.2257554032803 (Hartree) NormRD= 0.0001099274587 SCF= 22 Eeigen=-8500.6086905127595 (Hartree) NormRD= 0.0003671923543 SCF= 23 Eeigen=-8500.9393184669625 (Hartree) NormRD= 0.0000196469409 SCF= 24 Eeigen=-8501.0178951119833 (Hartree) NormRD= 0.0000012978124 SCF= 25 Eeigen=-8501.0332240951448 (Hartree) NormRD= 0.0000004271048 SCF= 26 Eeigen=-8501.0360109977828 (Hartree) NormRD= 0.0000001975416 SCF= 27 Eeigen=-8501.0343482519493 (Hartree) NormRD= 0.0000000359099 SCF= 28 Eeigen=-8501.0369874525895 (Hartree) NormRD= 0.0000000092226 SCF= 29 Eeigen=-8501.0310437720418 (Hartree) NormRD= 0.0000000347833 SCF= 30 Eeigen=-8501.0339756818048 (Hartree) NormRD= 0.0000000031422 SCF= 31 Eeigen=-8501.0349366623450 (Hartree) NormRD= 0.0000000002029 SCF= 32 Eeigen=-8501.0351652979134 (Hartree) NormRD= 0.0000000000369 SCF= 33 Eeigen=-8501.0351732653016 (Hartree) NormRD= 0.0000000000325 SCF= 34 Eeigen=-8501.0351734841461 (Hartree) NormRD= 0.0000000000324 SCF= 35 Eeigen=-8501.0351736477987 (Hartree) NormRD= 0.0000000000323 SCF= 36 Eeigen=-8501.0351737697874 (Hartree) NormRD= 0.0000000000322 SCF= 37 Eeigen=-8501.0351738954687 (Hartree) NormRD= 0.0000000000321 SCF= 38 Eeigen=-8501.0351740463320 (Hartree) NormRD= 0.0000000000321 SCF= 39 Eeigen=-8501.0351742038602 (Hartree) NormRD= 0.0000000000320 SCF= 40 Eeigen=-8501.0351743034280 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2213.9045810215366 n= 2 l= 0 -373.4559834691929 n= 2 l= 1 -329.7444620227299 n= 3 l= 0 -85.7293195581387 n= 3 l= 1 -72.5914168246185 n= 3 l= 2 -55.8407276215086 n= 4 l= 0 -16.5984490572452 n= 4 l= 1 -12.2825383934586 n= 4 l= 2 -6.4011454025257 n= 4 l= 3 -0.1635928738850 n= 5 l= 0 -2.0066077286015 n= 5 l= 1 -1.0173960065942 n= 5 l= 2 0.0165120785955 n= 6 l= 0 -0.0776453800237 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8501.0351743034280 Ekin = 15135.9387191857386 EHart = 5518.1826021148981 Exc = -213.1391880512016 Eec = -34402.8631319093838 Etot = Ekin + EHart + Exc + Eec Etot = -13961.8809986599481 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.00573302747043 l mu 0 1 -0.09083288183734 l mu 0 2 0.56720651317121 l mu 0 3 1.57551800283522 l mu 0 4 2.88125255355886 l mu 1 0 -1.01341058892604 l mu 1 1 0.11213540416610 l mu 1 2 0.85701080547748 l mu 1 3 1.99621053844108 l mu 1 4 3.48716672929980 l mu 2 0 0.01792112531007 l mu 2 1 0.49582505753199 l mu 2 2 1.35529132378063 l mu 2 3 2.57261309830521 l mu 2 4 4.11511954113072 l mu 3 0 -0.14438193425081 l mu 3 1 0.47492349167102 l mu 3 2 1.17977442112239 l mu 3 3 2.19761553399306 l mu 3 4 3.56555972502602 l mu 4 0 0.77537312953893 l mu 4 1 1.65101948669774 l mu 4 2 2.78421232823994 l mu 4 3 4.20305554130748 l mu 4 4 5.94252498515541 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5