*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P6.0 Log.print OFF <<< Calculation type >>> 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 2.079 grid.num 8000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.83000 local.origin.ratio 2.20000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-197.5956752572368 (Hartree) NormRD= 0.0160455378965 SCF= 2 Eeigen=-197.4767600790955 (Hartree) NormRD= 0.0102518615857 SCF= 3 Eeigen=-197.4609319148451 (Hartree) NormRD= 0.0101503804037 SCF= 4 Eeigen=-195.8704225872497 (Hartree) NormRD= 0.0028795414983 SCF= 5 Eeigen=-194.5771778907674 (Hartree) NormRD= 0.0008020928983 SCF= 6 Eeigen=-193.8160482377908 (Hartree) NormRD= 0.0002553500163 SCF= 7 Eeigen=-193.5465121550572 (Hartree) NormRD= 0.0000206391187 SCF= 8 Eeigen=-193.5221224639715 (Hartree) NormRD= 0.0000005142915 SCF= 9 Eeigen=-193.5061858082947 (Hartree) NormRD= 0.0000000642700 SCF= 10 Eeigen=-193.5072525005827 (Hartree) NormRD= 0.0000000025986 SCF= 11 Eeigen=-193.5064505982920 (Hartree) NormRD= 0.0000000001179 SCF= 12 Eeigen=-193.5062733733119 (Hartree) NormRD= 0.0000000002810 SCF= 13 Eeigen=-193.5062585170448 (Hartree) NormRD= 0.0000000002141 SCF= 14 Eeigen=-193.5062549663841 (Hartree) NormRD= 0.0000000001993 SCF= 15 Eeigen=-193.5062542379696 (Hartree) NormRD= 0.0000000001963 SCF= 16 Eeigen=-193.5062540941092 (Hartree) NormRD= 0.0000000001957 SCF= 17 Eeigen=-193.5062539671293 (Hartree) NormRD= 0.0000000001952 SCF= 18 Eeigen=-193.5062538403480 (Hartree) NormRD= 0.0000000001947 SCF= 19 Eeigen=-193.5062537137654 (Hartree) NormRD= 0.0000000001942 SCF= 20 Eeigen=-193.5062535873841 (Hartree) NormRD= 0.0000000001936 SCF= 21 Eeigen=-193.5062534611990 (Hartree) NormRD= 0.0000000001931 SCF= 22 Eeigen=-193.5062533352144 (Hartree) NormRD= 0.0000000001926 SCF= 23 Eeigen=-193.5062532094281 (Hartree) NormRD= 0.0000000001921 SCF= 24 Eeigen=-193.5062530838409 (Hartree) NormRD= 0.0000000001916 SCF= 25 Eeigen=-193.5062529584497 (Hartree) NormRD= 0.0000000001911 SCF= 26 Eeigen=-193.5062528332538 (Hartree) NormRD= 0.0000000001906 SCF= 27 Eeigen=-193.5062527082575 (Hartree) NormRD= 0.0000000001901 SCF= 28 Eeigen=-193.5062525834589 (Hartree) NormRD= 0.0000000001896 SCF= 29 Eeigen=-193.5062524588552 (Hartree) NormRD= 0.0000000001891 SCF= 30 Eeigen=-193.5062523344492 (Hartree) NormRD= 0.0000000001886 SCF= 31 Eeigen=-193.5062522102364 (Hartree) NormRD= 0.0000000001881 SCF= 32 Eeigen=-193.5062520862192 (Hartree) NormRD= 0.0000000001876 SCF= 33 Eeigen=-193.5062519623987 (Hartree) NormRD= 0.0000000001871 SCF= 34 Eeigen=-193.5062518387715 (Hartree) NormRD= 0.0000000001866 SCF= 35 Eeigen=-193.5062517153389 (Hartree) NormRD= 0.0000000001861 SCF= 36 Eeigen=-193.5062515921007 (Hartree) NormRD= 0.0000000001856 SCF= 37 Eeigen=-193.5062514690573 (Hartree) NormRD= 0.0000000001851 SCF= 38 Eeigen=-193.5062513462073 (Hartree) NormRD= 0.0000000001847 SCF= 39 Eeigen=-193.5062512235495 (Hartree) NormRD= 0.0000000001842 SCF= 40 Eeigen=-193.5062511010844 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.0742431977325 n= 2 l= 0 -6.2985546330385 n= 2 l= 1 -4.5423040776276 n= 3 l= 0 -0.4862562641921 n= 3 l= 1 -0.1781061484642 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -193.5062511010844 Ekin = 338.9483114166986 EHart = 153.7116002646725 Exc = -21.8321083855203 Eec = -811.0250740010066 Etot = Ekin + EHart + Exc + Eec Etot = -340.1972707051557 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.48539123391514 l mu 0 1 0.21175776756518 l mu 0 2 1.01124902843712 l mu 0 3 2.12455866618428 l mu 0 4 3.47172566299498 l mu 1 0 -0.17683128494820 l mu 1 1 0.36687378711268 l mu 1 2 1.19807182527427 l mu 1 3 2.35514816635105 l mu 1 4 3.80828861291175 l mu 2 0 0.22993095640890 l mu 2 1 0.79383070190962 l mu 2 2 1.73412356327103 l mu 2 3 3.03368924959062 l mu 2 4 4.66454625924336 l mu 3 0 0.53350229844130 l mu 3 1 1.27353702812244 l mu 3 2 2.32880534717292 l mu 3 3 3.72533324445059 l mu 3 4 5.46427403829330 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5