*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na10.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.485 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 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 Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.33300 pcc.ratio.origin 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 4.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.3515965835566 (Hartree) NormRD= 0.0211432249578 SCF= 2 Eeigen=-86.3998057642495 (Hartree) NormRD= 0.0207644294194 SCF= 3 Eeigen=-86.4259142536470 (Hartree) NormRD= 0.0184552408730 SCF= 4 Eeigen=-86.6384802863839 (Hartree) NormRD= 0.0058565518292 SCF= 5 Eeigen=-86.2306031876134 (Hartree) NormRD= 0.0004609619228 SCF= 6 Eeigen=-86.2573956316677 (Hartree) NormRD= 0.0000422002010 SCF= 7 Eeigen=-86.2232087387605 (Hartree) NormRD= 0.0000092175867 SCF= 8 Eeigen=-86.2504059524291 (Hartree) NormRD= 0.0000035335728 SCF= 9 Eeigen=-86.2359644840706 (Hartree) NormRD= 0.0000013907775 SCF= 10 Eeigen=-86.2459009029329 (Hartree) NormRD= 0.0000005514395 SCF= 11 Eeigen=-86.2398561156534 (Hartree) NormRD= 0.0000002378685 SCF= 12 Eeigen=-86.2439477329685 (Hartree) NormRD= 0.0000001036691 SCF= 13 Eeigen=-86.2412786069653 (Hartree) NormRD= 0.0000000420720 SCF= 14 Eeigen=-86.2429633238600 (Hartree) NormRD= 0.0000000179217 SCF= 15 Eeigen=-86.2418459054634 (Hartree) NormRD= 0.0000000073619 SCF= 16 Eeigen=-86.2425494991130 (Hartree) NormRD= 0.0000000034308 SCF= 17 Eeigen=-86.2420512624054 (Hartree) NormRD= 0.0000000014631 SCF= 18 Eeigen=-86.2423637703082 (Hartree) NormRD= 0.0000000005738 SCF= 19 Eeigen=-86.2421665332940 (Hartree) NormRD= 0.0000000002293 SCF= 20 Eeigen=-86.2422379553127 (Hartree) NormRD= 0.0000000000009 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7610533282181 n= 2 l= 0 -2.0853494051075 n= 2 l= 1 -1.0806005819471 n= 3 l= 0 -0.1092740079985 n= 3 l= 1 -0.0223839859596 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -86.2422379553127 Ekin = 160.7805868223717 EHart = 79.5672594965219 Exc = -13.5122156602019 Eec = -388.3203322595762 Etot = Ekin + EHart + Exc + Eec Etot = -161.4847016008844 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.10904637664650 l mu 0 1 0.08817866593945 l mu 0 2 0.37918085710117 l mu 0 3 0.78433135745192 l mu 0 4 1.28607294632948 l mu 1 0 -1.07680467309209 l mu 1 1 -0.01873683858215 l mu 1 2 0.17625506162211 l mu 1 3 0.49272026487367 l mu 1 4 0.93146064570535 l mu 2 0 0.07271197516816 l mu 2 1 0.29205004348567 l mu 2 2 0.62238156257037 l mu 2 3 1.06336900139346 l mu 2 4 1.61302965042864 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5