*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si6.0R Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 14 max.ocupied.N 3 total.electron 14.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.40000 local.origin.ratio 10.00000 log.deri.RadF.calc OFF log.deri.MinE -4.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 8.00000 <<< 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-165.7875215335056 (Hartree) NormRD= 0.0579939801188 SCF= 2 Eeigen=-165.7128665517926 (Hartree) NormRD= 0.0439671577241 SCF= 3 Eeigen=-165.7009396252816 (Hartree) NormRD= 0.0435840281538 SCF= 4 Eeigen=-164.3394060385497 (Hartree) NormRD= 0.0110758331500 SCF= 5 Eeigen=-163.6693603530259 (Hartree) NormRD= 0.0013833148736 SCF= 6 Eeigen=-163.5059236515754 (Hartree) NormRD= 0.0000995659919 SCF= 7 Eeigen=-163.4613926577468 (Hartree) NormRD= 0.0000039365175 SCF= 8 Eeigen=-163.4526017048406 (Hartree) NormRD= 0.0000001445680 SCF= 9 Eeigen=-163.4507378603683 (Hartree) NormRD= 0.0000000059822 SCF= 10 Eeigen=-163.4505789890635 (Hartree) NormRD= 0.0000000006513 SCF= 11 Eeigen=-163.4503304013843 (Hartree) NormRD= 0.0000000000663 SCF= 12 Eeigen=-163.4503603318805 (Hartree) NormRD= 0.0000000000044 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.4802555687430 n= 2 l= 0 -5.1766694991574 n= 2 l= 1 -3.5906945620434 n= 3 l= 0 -0.4241313528680 n= 3 l= 1 -0.1608545684538 n= 3 l= 2 0.1619630839889 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -163.4503603318805 Ekin = 288.8806969669097 EHart = 131.2523497779447 Exc = -19.5486157364494 Eec = -689.0338715178066 Etot = Ekin + EHart + Exc + Eec Etot = -288.4494405094016 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.42273834688827 l mu 0 1 0.22652331097220 l mu 0 2 1.05342953896967 l mu 0 3 2.17750871678599 l mu 0 4 3.50058736073951 l mu 1 0 -0.15917735589133 l mu 1 1 0.38215080153434 l mu 1 2 1.21886931519928 l mu 1 3 2.32311346108917 l mu 1 4 3.66011642199966 l mu 2 0 0.16395541212946 l mu 2 1 0.65597338349558 l mu 2 2 1.47371215292989 l mu 2 3 2.59972273725554 l mu 2 4 4.03203722992877 l mu 3 0 0.49738404289211 l mu 3 1 1.23863870177027 l mu 3 2 2.30251172291499 l mu 3 3 3.70443978083677 l mu 3 4 5.43733989539704 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5