*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.565 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 35 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 3.10000 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 0.01000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 11.00000 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=-353.5048907867204 (Hartree) NormRD= 0.4747992674566 SCF= 2 Eeigen=-353.1406254465199 (Hartree) NormRD= 0.4173298790264 SCF= 3 Eeigen=-353.1323447901320 (Hartree) NormRD= 0.4101889963852 SCF= 4 Eeigen=-352.6545202359328 (Hartree) NormRD= 0.1019796411455 SCF= 5 Eeigen=-352.4959884077580 (Hartree) NormRD= 0.0149483862519 SCF= 6 Eeigen=-352.4601567489452 (Hartree) NormRD= 0.0022298673635 SCF= 7 Eeigen=-352.4465056848885 (Hartree) NormRD= 0.0003347298195 SCF= 8 Eeigen=-352.4419329308689 (Hartree) NormRD= 0.0000505092383 SCF= 9 Eeigen=-352.4402792838080 (Hartree) NormRD= 0.0000076477869 SCF= 10 Eeigen=-352.4396764328935 (Hartree) NormRD= 0.0000011611279 SCF= 11 Eeigen=-352.4394517824004 (Hartree) NormRD= 0.0000001766802 SCF= 12 Eeigen=-352.4393669467328 (Hartree) NormRD= 0.0000000269676 SCF= 13 Eeigen=-352.4393793680465 (Hartree) NormRD= 0.0000000041377 SCF= 14 Eeigen=-352.4393605841935 (Hartree) NormRD= 0.0000000006333 SCF= 15 Eeigen=-352.4393109327222 (Hartree) NormRD= 0.0000000000940 SCF= 16 Eeigen=-352.4393135315257 (Hartree) NormRD= 0.0000000000432 SCF= 17 Eeigen=-352.4393162570713 (Hartree) NormRD= 0.0000000000332 SCF= 18 Eeigen=-352.4393162514032 (Hartree) NormRD= 0.0000000000331 SCF= 19 Eeigen=-352.4393162477383 (Hartree) NormRD= 0.0000000000330 SCF= 20 Eeigen=-352.4393162440834 (Hartree) NormRD= 0.0000000000330 SCF= 21 Eeigen=-352.4393162404281 (Hartree) NormRD= 0.0000000000329 SCF= 22 Eeigen=-352.4393162367832 (Hartree) NormRD= 0.0000000000328 SCF= 23 Eeigen=-352.4393162331423 (Hartree) NormRD= 0.0000000000328 SCF= 24 Eeigen=-352.4393162295113 (Hartree) NormRD= 0.0000000000327 SCF= 25 Eeigen=-352.4393162258809 (Hartree) NormRD= 0.0000000000326 SCF= 26 Eeigen=-352.4393162222640 (Hartree) NormRD= 0.0000000000326 SCF= 27 Eeigen=-352.4393162186456 (Hartree) NormRD= 0.0000000000325 SCF= 28 Eeigen=-352.4393162150289 (Hartree) NormRD= 0.0000000000324 SCF= 29 Eeigen=-352.4393162114380 (Hartree) NormRD= 0.0000000000324 SCF= 30 Eeigen=-352.4393162078348 (Hartree) NormRD= 0.0000000000323 SCF= 31 Eeigen=-352.4393162042323 (Hartree) NormRD= 0.0000000000322 SCF= 32 Eeigen=-352.4393162006583 (Hartree) NormRD= 0.0000000000322 SCF= 33 Eeigen=-352.4393161970795 (Hartree) NormRD= 0.0000000000321 SCF= 34 Eeigen=-352.4393161935044 (Hartree) NormRD= 0.0000000000320 SCF= 35 Eeigen=-352.4393161899344 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -129.0169538145984 n= 2 l= 0 -12.9415048112477 n= 2 l= 1 -10.2904289384055 n= 3 l= 0 -1.2855245009723 n= 3 l= 1 -0.6875354610476 n= 4 l= 0 -0.0835635395789 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -352.4393161899344 Ekin = 602.9967518866589 EHart = 258.5646904819975 Exc = -31.8028493905386 Eec = -1430.5032070083294 Etot = Ekin + EHart + Exc + Eec Etot = -600.7446140302116 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.28496074886706 l mu 0 1 -0.08554014010941 l mu 0 2 0.08818121909050 l mu 0 3 0.34638240258618 l mu 0 4 0.70803449376293 l mu 1 0 -0.68639040438554 l mu 1 1 -0.01551553345237 l mu 1 2 0.15843559372714 l mu 1 3 0.43457938823962 l mu 1 4 0.81155587517553 l mu 2 0 0.02563097394038 l mu 2 1 0.12786086561554 l mu 2 2 0.32182984260529 l mu 2 3 0.61746539702476 l mu 2 4 1.00760775556132 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5