*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< 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 1.30000 local.origin.ratio 4.00000 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 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.6301583560602 (Hartree) NormRD= 0.0044321195549 SCF= 2 Eeigen=-52.7431731303049 (Hartree) NormRD= 0.0019576801277 SCF= 3 Eeigen=-52.7431043654594 (Hartree) NormRD= 0.0019503370389 SCF= 4 Eeigen=-52.7248208339915 (Hartree) NormRD= 0.0004875869158 SCF= 5 Eeigen=-52.7181992258325 (Hartree) NormRD= 0.0000559295547 SCF= 6 Eeigen=-52.7146357793622 (Hartree) NormRD= 0.0000035950339 SCF= 7 Eeigen=-52.7142505195757 (Hartree) NormRD= 0.0000001603332 SCF= 8 Eeigen=-52.7137176503313 (Hartree) NormRD= 0.0000000055502 SCF= 9 Eeigen=-52.7139997803730 (Hartree) NormRD= 0.0000000013045 SCF= 10 Eeigen=-52.7137211195732 (Hartree) NormRD= 0.0000000007358 SCF= 11 Eeigen=-52.7139566354892 (Hartree) NormRD= 0.0000000005658 SCF= 12 Eeigen=-52.7138049370934 (Hartree) NormRD= 0.0000000000793 SCF= 13 Eeigen=-52.7138371459566 (Hartree) NormRD= 0.0000000000039 SCF= 14 Eeigen=-52.7138377106384 (Hartree) NormRD= 0.0000000000034 SCF= 15 Eeigen=-52.7138377306845 (Hartree) NormRD= 0.0000000000034 SCF= 16 Eeigen=-52.7138377506837 (Hartree) NormRD= 0.0000000000034 SCF= 17 Eeigen=-52.7138377706361 (Hartree) NormRD= 0.0000000000034 SCF= 18 Eeigen=-52.7138377905415 (Hartree) NormRD= 0.0000000000033 SCF= 19 Eeigen=-52.7138378104006 (Hartree) NormRD= 0.0000000000033 SCF= 20 Eeigen=-52.7138378302134 (Hartree) NormRD= 0.0000000000033 SCF= 21 Eeigen=-52.7138378499795 (Hartree) NormRD= 0.0000000000033 SCF= 22 Eeigen=-52.7138378696991 (Hartree) NormRD= 0.0000000000033 SCF= 23 Eeigen=-52.7138378893728 (Hartree) NormRD= 0.0000000000033 SCF= 24 Eeigen=-52.7138379090004 (Hartree) NormRD= 0.0000000000033 SCF= 25 Eeigen=-52.7138379285820 (Hartree) NormRD= 0.0000000000032 SCF= 26 Eeigen=-52.7138379481177 (Hartree) NormRD= 0.0000000000032 SCF= 27 Eeigen=-52.7138379676080 (Hartree) NormRD= 0.0000000000032 SCF= 28 Eeigen=-52.7138379870522 (Hartree) NormRD= 0.0000000000032 SCF= 29 Eeigen=-52.7138380064506 (Hartree) NormRD= 0.0000000000032 SCF= 30 Eeigen=-52.7138380258040 (Hartree) NormRD= 0.0000000000032 SCF= 31 Eeigen=-52.7138380451120 (Hartree) NormRD= 0.0000000000031 SCF= 32 Eeigen=-52.7138380643752 (Hartree) NormRD= 0.0000000000031 SCF= 33 Eeigen=-52.7138380835927 (Hartree) NormRD= 0.0000000000031 SCF= 34 Eeigen=-52.7138381027652 (Hartree) NormRD= 0.0000000000031 SCF= 35 Eeigen=-52.7138381218932 (Hartree) NormRD= 0.0000000000031 SCF= 36 Eeigen=-52.7138381409761 (Hartree) NormRD= 0.0000000000031 SCF= 37 Eeigen=-52.7138381600143 (Hartree) NormRD= 0.0000000000031 SCF= 38 Eeigen=-52.7138381790079 (Hartree) NormRD= 0.0000000000030 SCF= 39 Eeigen=-52.7138381979570 (Hartree) NormRD= 0.0000000000030 SCF= 40 Eeigen=-52.7138382168620 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2305646319909 n= 2 l= 0 -1.0902344636002 n= 2 l= 1 -0.4144480051359 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.7138382168620 Ekin = 98.8707544310317 EHart = 49.6089869257178 Exc = -9.6327855171086 Eec = -238.0998706257414 Etot = Ekin + EHart + Exc + Eec Etot = -99.2529147861006 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.08927123112263 l mu 0 1 0.08468906578410 l mu 0 2 0.60326313277484 l mu 0 3 1.42984278029055 l mu 0 4 2.52976789838273 l mu 1 0 -0.41229955496957 l mu 1 1 0.19931285875868 l mu 1 2 0.74593299793588 l mu 1 3 1.58529316951975 l mu 1 4 2.70375731023576 l mu 2 0 0.32096765203260 l mu 2 1 0.84064044242286 l mu 2 2 1.59785636822142 l mu 2 3 2.59754529704697 l mu 2 4 3.84681389979917 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5