*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 10000 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 7 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 1.60000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-458.2779190201763 (Hartree) NormRD= 0.9609235099849 SCF= 2 Eeigen=-457.7625018743060 (Hartree) NormRD= 0.8682953697791 SCF= 3 Eeigen=-457.6835651568997 (Hartree) NormRD= 0.8489121757612 SCF= 4 Eeigen=-454.6927678023617 (Hartree) NormRD= 0.1817252511318 SCF= 5 Eeigen=-453.4174845221241 (Hartree) NormRD= 0.0427711114970 SCF= 6 Eeigen=-453.2909299313511 (Hartree) NormRD= 0.0019248287852 SCF= 7 Eeigen=-453.2064990091618 (Hartree) NormRD= 0.0000628078349 SCF= 8 Eeigen=-453.2284908355623 (Hartree) NormRD= 0.0000028650286 SCF= 9 Eeigen=-453.2118431735325 (Hartree) NormRD= 0.0000002072261 SCF= 10 Eeigen=-453.2211196544581 (Hartree) NormRD= 0.0000000508641 SCF= 11 Eeigen=-453.2159025726195 (Hartree) NormRD= 0.0000000151219 SCF= 12 Eeigen=-453.2188955954426 (Hartree) NormRD= 0.0000000054244 SCF= 13 Eeigen=-453.2171474193872 (Hartree) NormRD= 0.0000000012264 SCF= 14 Eeigen=-453.2179467116278 (Hartree) NormRD= 0.0000000003882 SCF= 15 Eeigen=-453.2174482314478 (Hartree) NormRD= 0.0000000001576 SCF= 16 Eeigen=-453.2175627875962 (Hartree) NormRD= 0.0000000000240 SCF= 17 Eeigen=-453.2175697213441 (Hartree) NormRD= 0.0000000000197 SCF= 18 Eeigen=-453.2175698717725 (Hartree) NormRD= 0.0000000000196 SCF= 19 Eeigen=-453.2175699993930 (Hartree) NormRD= 0.0000000000195 SCF= 20 Eeigen=-453.2175701267622 (Hartree) NormRD= 0.0000000000194 SCF= 21 Eeigen=-453.2175702538802 (Hartree) NormRD= 0.0000000000194 SCF= 22 Eeigen=-453.2175703807420 (Hartree) NormRD= 0.0000000000193 SCF= 23 Eeigen=-453.2175705073532 (Hartree) NormRD= 0.0000000000192 SCF= 24 Eeigen=-453.2175706337174 (Hartree) NormRD= 0.0000000000191 SCF= 25 Eeigen=-453.2175707598287 (Hartree) NormRD= 0.0000000000191 SCF= 26 Eeigen=-453.2175708856914 (Hartree) NormRD= 0.0000000000190 SCF= 27 Eeigen=-453.2175710113020 (Hartree) NormRD= 0.0000000000189 SCF= 28 Eeigen=-453.2175711366676 (Hartree) NormRD= 0.0000000000188 SCF= 29 Eeigen=-453.2175712617798 (Hartree) NormRD= 0.0000000000188 SCF= 30 Eeigen=-453.2175713866461 (Hartree) NormRD= 0.0000000000187 SCF= 31 Eeigen=-453.2175715112650 (Hartree) NormRD= 0.0000000000186 SCF= 32 Eeigen=-453.2175716356381 (Hartree) NormRD= 0.0000000000185 SCF= 33 Eeigen=-453.2175717597625 (Hartree) NormRD= 0.0000000000185 SCF= 34 Eeigen=-453.2175718836431 (Hartree) NormRD= 0.0000000000184 SCF= 35 Eeigen=-453.2175720072760 (Hartree) NormRD= 0.0000000000183 SCF= 36 Eeigen=-453.2175721306683 (Hartree) NormRD= 0.0000000000183 SCF= 37 Eeigen=-453.2175722538097 (Hartree) NormRD= 0.0000000000182 SCF= 38 Eeigen=-453.2175723767094 (Hartree) NormRD= 0.0000000000181 SCF= 39 Eeigen=-453.2175724993679 (Hartree) NormRD= 0.0000000000180 SCF= 40 Eeigen=-453.2175726217799 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -161.0398715160191 n= 2 l= 0 -17.3221274614471 n= 2 l= 1 -14.2078928378426 n= 3 l= 0 -1.9503849922590 n= 3 l= 1 -1.1787321522146 n= 3 l= 2 -0.0701738891532 n= 4 l= 0 -0.1014404264167 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -453.2175726217799 Ekin = 766.7404433627357 EHart = 321.3114837162790 Exc = -37.1748305714807 Eec = -1813.3993691702926 Etot = Ekin + EHart + Exc + Eec Etot = -762.5222726627585 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.94880344635590 l mu 0 1 -0.10323358594764 l mu 0 2 0.43105300633353 l mu 0 3 1.27554603451894 l mu 0 4 2.41356406482758 l mu 1 0 -1.17666852837305 l mu 1 1 0.03692238109916 l mu 1 2 0.59068099279976 l mu 1 3 1.46038397624933 l mu 1 4 2.61745864834569 l mu 2 0 -0.06841626650599 l mu 2 1 0.29069096381229 l mu 2 2 0.91660025120269 l mu 2 3 1.84014889560944 l mu 2 4 3.06352839930721 l mu 3 0 0.41242472839400 l mu 3 1 1.01872753037578 l mu 3 2 1.84921812584105 l mu 3 3 2.92431419264546 l mu 3 4 4.26006197643286 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5