*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.15000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-198.2965747245602 (Hartree) NormRD= 0.1241137212668 SCF= 2 Eeigen=-198.1743076740361 (Hartree) NormRD= 0.0990150589470 SCF= 3 Eeigen=-198.1449330247998 (Hartree) NormRD= 0.0978195201163 SCF= 4 Eeigen=-195.7352996782835 (Hartree) NormRD= 0.0262473819106 SCF= 5 Eeigen=-194.5188867672100 (Hartree) NormRD= 0.0045835122096 SCF= 6 Eeigen=-194.2702187199870 (Hartree) NormRD= 0.0004619496870 SCF= 7 Eeigen=-194.2039363271072 (Hartree) NormRD= 0.0000259287829 SCF= 8 Eeigen=-194.1808166918670 (Hartree) NormRD= 0.0000008562600 SCF= 9 Eeigen=-194.1783247532156 (Hartree) NormRD= 0.0000000347263 SCF= 10 Eeigen=-194.1777684545957 (Hartree) NormRD= 0.0000000015793 SCF= 11 Eeigen=-194.1770507690860 (Hartree) NormRD= 0.0000000002123 SCF= 12 Eeigen=-194.1771635792603 (Hartree) NormRD= 0.0000000000209 SCF= 13 Eeigen=-194.1771495834421 (Hartree) NormRD= 0.0000000000127 SCF= 14 Eeigen=-194.1771493098505 (Hartree) NormRD= 0.0000000000126 SCF= 15 Eeigen=-194.1771492333278 (Hartree) NormRD= 0.0000000000125 SCF= 16 Eeigen=-194.1771491569381 (Hartree) NormRD= 0.0000000000125 SCF= 17 Eeigen=-194.1771490806657 (Hartree) NormRD= 0.0000000000124 SCF= 18 Eeigen=-194.1771490045233 (Hartree) NormRD= 0.0000000000124 SCF= 19 Eeigen=-194.1771489285040 (Hartree) NormRD= 0.0000000000123 SCF= 20 Eeigen=-194.1771488526070 (Hartree) NormRD= 0.0000000000123 SCF= 21 Eeigen=-194.1771487768376 (Hartree) NormRD= 0.0000000000123 SCF= 22 Eeigen=-194.1771487011908 (Hartree) NormRD= 0.0000000000122 SCF= 23 Eeigen=-194.1771486256679 (Hartree) NormRD= 0.0000000000122 SCF= 24 Eeigen=-194.1771485502663 (Hartree) NormRD= 0.0000000000121 SCF= 25 Eeigen=-194.1771484749918 (Hartree) NormRD= 0.0000000000121 SCF= 26 Eeigen=-194.1771483998372 (Hartree) NormRD= 0.0000000000121 SCF= 27 Eeigen=-194.1771483248075 (Hartree) NormRD= 0.0000000000120 SCF= 28 Eeigen=-194.1771482499004 (Hartree) NormRD= 0.0000000000120 SCF= 29 Eeigen=-194.1771481751159 (Hartree) NormRD= 0.0000000000119 SCF= 30 Eeigen=-194.1771481004535 (Hartree) NormRD= 0.0000000000119 SCF= 31 Eeigen=-194.1771480259113 (Hartree) NormRD= 0.0000000000118 SCF= 32 Eeigen=-194.1771479515027 (Hartree) NormRD= 0.0000000000118 SCF= 33 Eeigen=-194.1771478771972 (Hartree) NormRD= 0.0000000000118 SCF= 34 Eeigen=-194.1771478030205 (Hartree) NormRD= 0.0000000000117 SCF= 35 Eeigen=-194.1771477289661 (Hartree) NormRD= 0.0000000000117 SCF= 36 Eeigen=-194.1771476550492 (Hartree) NormRD= 0.0000000000117 SCF= 37 Eeigen=-194.1771475812233 (Hartree) NormRD= 0.0000000000116 SCF= 38 Eeigen=-194.1771475075301 (Hartree) NormRD= 0.0000000000116 SCF= 39 Eeigen=-194.1771474339600 (Hartree) NormRD= 0.0000000000115 SCF= 40 Eeigen=-194.1771473605089 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.2922864657531 n= 2 l= 0 -6.3448515802296 n= 2 l= 1 -4.5561983178374 n= 3 l= 0 -0.4990650680162 n= 3 l= 1 -0.1891837418289 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -194.1771473605089 Ekin = 341.2846605419288 EHart = 153.8355347053416 Exc = -21.8768000478827 Eec = -814.2204980611501 Etot = Ekin + EHart + Exc + Eec Etot = -340.9771028617625 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.49811234999448 l mu 0 1 0.14833046268475 l mu 0 2 0.81171941530985 l mu 0 3 1.76768251116318 l mu 0 4 2.96002208857482 l mu 1 0 -0.18774281159576 l mu 1 1 0.28375086583561 l mu 1 2 0.97358653248148 l mu 1 3 1.94115089302157 l mu 1 4 3.15610692192856 l mu 2 0 0.16598073674901 l mu 2 1 0.56086744906239 l mu 2 2 1.23764248147064 l mu 2 3 2.19437286515164 l mu 2 4 3.43258639180455 l mu 3 0 0.45383118461178 l mu 3 1 1.07735209674793 l mu 3 2 1.95648658760488 l mu 3 3 3.10948230306440 l mu 3 4 4.54007396135113 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5