*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pr11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 59 max.ocupied.N 6 total.electron 59.0000 valence.electron 13.0000 <<< 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 4.30000 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=-6233.1684397071585 (Hartree) NormRD=57483.9198625988938 SCF= 2 Eeigen=-6215.7956078015959 (Hartree) NormRD=57696.0168377977461 SCF= 3 Eeigen=-6216.5563225520200 (Hartree) NormRD=57573.3984273244496 SCF= 4 Eeigen=-6456.0732167070737 (Hartree) NormRD=19294.1519998153126 SCF= 5 Eeigen=-6433.5067778268603 (Hartree) NormRD=6224.2645075983710 SCF= 6 Eeigen=-6015.6847426363329 (Hartree) NormRD=2489.6719028183588 SCF= 7 Eeigen=-5749.0151271045625 (Hartree) NormRD=716.8158346261288 SCF= 8 Eeigen=-5760.4612190707057 (Hartree) NormRD=249.4978713736899 SCF= 9 Eeigen=-5737.9303328431952 (Hartree) NormRD= 85.9584830155331 SCF= 10 Eeigen=-5726.7872915355019 (Hartree) NormRD= 31.1756324469149 SCF= 11 Eeigen=-5718.8178982219151 (Hartree) NormRD= 10.9472305844763 SCF= 12 Eeigen=-5715.5111749201342 (Hartree) NormRD= 3.8487915932920 SCF= 13 Eeigen=-5713.7145931232944 (Hartree) NormRD= 1.3546865635648 SCF= 14 Eeigen=-5712.8133961546755 (Hartree) NormRD= 0.4773050030286 SCF= 15 Eeigen=-5712.3443862184813 (Hartree) NormRD= 0.1683420436185 SCF= 16 Eeigen=-5712.1025882454078 (Hartree) NormRD= 0.0594205606246 SCF= 17 Eeigen=-5711.9766514230332 (Hartree) NormRD= 0.0209904752696 SCF= 18 Eeigen=-5711.9111194832421 (Hartree) NormRD= 0.0074202672760 SCF= 19 Eeigen=-5711.8767131832174 (Hartree) NormRD= 0.0026248866520 SCF= 20 Eeigen=-5711.8587562386438 (Hartree) NormRD= 0.0009291202307 SCF= 21 Eeigen=-5711.8492883666813 (Hartree) NormRD= 0.0003290680529 SCF= 22 Eeigen=-5711.8443030423487 (Hartree) NormRD= 0.0001166092742 SCF= 23 Eeigen=-5711.8416732765108 (Hartree) NormRD= 0.0000413424286 SCF= 24 Eeigen=-5711.8402882936580 (Hartree) NormRD= 0.0000146641359 SCF= 25 Eeigen=-5711.8395608174178 (Hartree) NormRD= 0.0000052034794 SCF= 26 Eeigen=-5711.8391832513353 (Hartree) NormRD= 0.0000018471308 SCF= 27 Eeigen=-5711.8389869755774 (Hartree) NormRD= 0.0000006559159 SCF= 28 Eeigen=-5711.8388872121513 (Hartree) NormRD= 0.0000002329945 SCF= 29 Eeigen=-5711.8388356548749 (Hartree) NormRD= 0.0000000827833 SCF= 30 Eeigen=-5711.8388116182323 (Hartree) NormRD= 0.0000000294200 SCF= 31 Eeigen=-5711.8388001929434 (Hartree) NormRD= 0.0000000104576 SCF= 32 Eeigen=-5711.8387956006436 (Hartree) NormRD= 0.0000000037179 SCF= 33 Eeigen=-5711.8387940242501 (Hartree) NormRD= 0.0000000013218 SCF= 34 Eeigen=-5711.8387951538698 (Hartree) NormRD= 0.0000000004701 SCF= 35 Eeigen=-5711.8387956983033 (Hartree) NormRD= 0.0000000001672 SCF= 36 Eeigen=-5711.8387960378795 (Hartree) NormRD= 0.0000000001098 SCF= 37 Eeigen=-5711.8387960890987 (Hartree) NormRD= 0.0000000001029 SCF= 38 Eeigen=-5711.8387960946284 (Hartree) NormRD= 0.0000000001022 SCF= 39 Eeigen=-5711.8387960962500 (Hartree) NormRD= 0.0000000001020 SCF= 40 Eeigen=-5711.8387960978407 (Hartree) NormRD= 0.0000000001018 SCF= 41 Eeigen=-5711.8387960994314 (Hartree) NormRD= 0.0000000001016 SCF= 42 Eeigen=-5711.8387961010203 (Hartree) NormRD= 0.0000000001014 SCF= 43 Eeigen=-5711.8387961026110 (Hartree) NormRD= 0.0000000001012 SCF= 44 Eeigen=-5711.8387961042336 (Hartree) NormRD= 0.0000000001010 SCF= 45 Eeigen=-5711.8387961058197 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1531.1358722291789 n= 2 l= 0 -246.5393892970922 n= 2 l= 1 -221.1405896847480 n= 3 l= 0 -53.1661727069991 n= 3 l= 1 -45.1569235838397 n= 3 l= 2 -33.5027811542851 n= 4 l= 0 -10.5416112582812 n= 4 l= 1 -7.9230588361129 n= 4 l= 2 -4.0710551447535 n= 4 l= 3 -0.0388964989993 n= 5 l= 0 -1.4304706316067 n= 5 l= 1 -0.7958861041800 n= 6 l= 0 -0.1289810594187 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5711.8387961058197 Ekin = 9815.2642966102685 EHart = 3585.5545929459531 Exc = -209.4801220668961 Eec = -22420.2899883299906 Etot = Ekin + EHart + Exc + Eec Etot = -9228.9512208406650 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.42834605169357 l mu 0 1 -0.12941131475800 l mu 0 2 0.07336084446744 l mu 0 3 0.34192626010349 l mu 0 4 0.72245375523643 l mu 1 0 -0.79366061414177 l mu 1 1 -0.03888113891851 l mu 1 2 0.14832779554282 l mu 1 3 0.44004328625003 l mu 1 4 0.83937064209641 l mu 2 0 -0.07732661840376 l mu 2 1 0.08534551729879 l mu 2 2 0.31005789734749 l mu 2 3 0.63956461418522 l mu 2 4 1.06759485019463 l mu 3 0 -0.02991447124326 l mu 3 1 0.12290643670175 l mu 3 2 0.32609408351778 l mu 3 3 0.61866058957367 l mu 3 4 1.00286537188958 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5