*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-568.8671832342203 (Hartree) NormRD= 1.7709570062233 SCF= 2 Eeigen=-568.1811507732441 (Hartree) NormRD= 1.6327252408962 SCF= 3 Eeigen=-568.0678669753576 (Hartree) NormRD= 1.5878833938910 SCF= 4 Eeigen=-565.9069225631024 (Hartree) NormRD= 0.3589010368337 SCF= 5 Eeigen=-564.7915688019981 (Hartree) NormRD= 0.1481702891773 SCF= 6 Eeigen=-564.0291915286297 (Hartree) NormRD= 0.0309297257299 SCF= 7 Eeigen=-563.9569306511852 (Hartree) NormRD= 0.0069582569029 SCF= 8 Eeigen=-563.8652744109991 (Hartree) NormRD= 0.0015714816688 SCF= 9 Eeigen=-563.8452162271545 (Hartree) NormRD= 0.0003652828474 SCF= 10 Eeigen=-563.8325379093186 (Hartree) NormRD= 0.0000856122898 SCF= 11 Eeigen=-563.8286444817755 (Hartree) NormRD= 0.0000203180534 SCF= 12 Eeigen=-563.8267320374107 (Hartree) NormRD= 0.0000048511045 SCF= 13 Eeigen=-563.8260487642959 (Hartree) NormRD= 0.0000011653854 SCF= 14 Eeigen=-563.8257480260952 (Hartree) NormRD= 0.0000002810298 SCF= 15 Eeigen=-563.8256335119534 (Hartree) NormRD= 0.0000000679980 SCF= 16 Eeigen=-563.8255858056024 (Hartree) NormRD= 0.0000000164923 SCF= 17 Eeigen=-563.8255673066136 (Hartree) NormRD= 0.0000000040082 SCF= 18 Eeigen=-563.8255598953103 (Hartree) NormRD= 0.0000000009756 SCF= 19 Eeigen=-563.8255570601438 (Hartree) NormRD= 0.0000000002378 SCF= 20 Eeigen=-563.8255560054882 (Hartree) NormRD= 0.0000000000610 SCF= 21 Eeigen=-563.8255559109012 (Hartree) NormRD= 0.0000000000475 SCF= 22 Eeigen=-563.8255559060121 (Hartree) NormRD= 0.0000000000468 SCF= 23 Eeigen=-563.8255559053283 (Hartree) NormRD= 0.0000000000467 SCF= 24 Eeigen=-563.8255559046446 (Hartree) NormRD= 0.0000000000466 SCF= 25 Eeigen=-563.8255559039643 (Hartree) NormRD= 0.0000000000465 SCF= 26 Eeigen=-563.8255559032776 (Hartree) NormRD= 0.0000000000464 SCF= 27 Eeigen=-563.8255559026011 (Hartree) NormRD= 0.0000000000463 SCF= 28 Eeigen=-563.8255559019207 (Hartree) NormRD= 0.0000000000462 SCF= 29 Eeigen=-563.8255559012418 (Hartree) NormRD= 0.0000000000462 SCF= 30 Eeigen=-563.8255559005623 (Hartree) NormRD= 0.0000000000461 SCF= 31 Eeigen=-563.8255558998837 (Hartree) NormRD= 0.0000000000460 SCF= 32 Eeigen=-563.8255558992076 (Hartree) NormRD= 0.0000000000459 SCF= 33 Eeigen=-563.8255558985331 (Hartree) NormRD= 0.0000000000458 SCF= 34 Eeigen=-563.8255558978556 (Hartree) NormRD= 0.0000000000457 SCF= 35 Eeigen=-563.8255558971833 (Hartree) NormRD= 0.0000000000456 SCF= 36 Eeigen=-563.8255558965107 (Hartree) NormRD= 0.0000000000455 SCF= 37 Eeigen=-563.8255558958341 (Hartree) NormRD= 0.0000000000454 SCF= 38 Eeigen=-563.8255558951665 (Hartree) NormRD= 0.0000000000453 SCF= 39 Eeigen=-563.8255558944916 (Hartree) NormRD= 0.0000000000452 SCF= 40 Eeigen=-563.8255558938255 (Hartree) NormRD= 0.0000000000451 SCF= 41 Eeigen=-563.8255558931596 (Hartree) NormRD= 0.0000000000450 SCF= 42 Eeigen=-563.8255558924897 (Hartree) NormRD= 0.0000000000450 SCF= 43 Eeigen=-563.8255558918189 (Hartree) NormRD= 0.0000000000449 SCF= 44 Eeigen=-563.8255558911551 (Hartree) NormRD= 0.0000000000448 SCF= 45 Eeigen=-563.8255558904923 (Hartree) NormRD= 0.0000000000447 SCF= 46 Eeigen=-563.8255558898253 (Hartree) NormRD= 0.0000000000446 SCF= 47 Eeigen=-563.8255558891633 (Hartree) NormRD= 0.0000000000445 SCF= 48 Eeigen=-563.8255558884985 (Hartree) NormRD= 0.0000000000444 SCF= 49 Eeigen=-563.8255558878392 (Hartree) NormRD= 0.0000000000443 SCF= 50 Eeigen=-563.8255558871790 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.5513682831324 n= 2 l= 0 -22.0814027366312 n= 2 l= 1 -18.4832249346630 n= 3 l= 0 -2.5539403444454 n= 3 l= 1 -1.6105706856590 n= 3 l= 2 -0.1843089079679 n= 4 l= 0 -0.1682163564626 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -563.8255558871790 Ekin = 953.6175853511269 EHart = 397.5112782459541 Exc = -43.1627217063842 Eec = -2255.3468667330962 Etot = Ekin + EHart + Exc + Eec Etot = -947.3807248423994 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.55084610385701 l mu 0 1 -0.16905602460701 l mu 0 2 0.17492864828898 l mu 0 3 0.67387242376337 l mu 0 4 1.37674886392684 l mu 1 0 -1.60616001653058 l mu 1 1 -0.03258997823831 l mu 1 2 0.28904512103511 l mu 1 3 0.81202812702447 l mu 1 4 1.53246517057573 l mu 2 0 -0.18189350942310 l mu 2 1 0.15009984669996 l mu 2 2 0.52330901294722 l mu 2 3 1.08222718766526 l mu 2 4 1.82191559357342 l mu 3 0 0.27597105779992 l mu 3 1 0.67593471285393 l mu 3 2 1.22641217843205 l mu 3 3 1.92711641286101 l mu 3 4 2.78360736064868 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5