*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si6.5R 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 2.140 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 6.50000 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=-165.7431899578729 (Hartree) NormRD= 0.0572197040154 SCF= 2 Eeigen=-165.6676239695539 (Hartree) NormRD= 0.0432909030091 SCF= 3 Eeigen=-165.6582256316175 (Hartree) NormRD= 0.0429202895757 SCF= 4 Eeigen=-164.5657089344485 (Hartree) NormRD= 0.0108326831192 SCF= 5 Eeigen=-164.0533020261488 (Hartree) NormRD= 0.0013074983489 SCF= 6 Eeigen=-163.9320469265905 (Hartree) NormRD= 0.0000894200271 SCF= 7 Eeigen=-163.8956717048810 (Hartree) NormRD= 0.0000034930908 SCF= 8 Eeigen=-163.8887766185433 (Hartree) NormRD= 0.0000001298554 SCF= 9 Eeigen=-163.8872099553119 (Hartree) NormRD= 0.0000000055970 SCF= 10 Eeigen=-163.8871833902573 (Hartree) NormRD= 0.0000000006955 SCF= 11 Eeigen=-163.8868914497753 (Hartree) NormRD= 0.0000000000787 SCF= 12 Eeigen=-163.8869299380939 (Hartree) NormRD= 0.0000000000027 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.5127893221434 n= 2 l= 0 -5.2090865396432 n= 2 l= 1 -3.6230443863255 n= 3 l= 0 -0.4471020981483 n= 3 l= 1 -0.1846697954178 n= 3 l= 2 0.1239244422179 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -163.8869299380939 Ekin = 279.2541561691771 EHart = 130.8464457241177 Exc = -19.5201195032163 Eec = -688.5902436836528 Etot = Ekin + EHart + Exc + Eec Etot = -298.0097612935743 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.44569483972857 l mu 0 1 0.14849448283755 l mu 0 2 0.83369713835380 l mu 0 3 1.79182204913843 l mu 0 4 2.94870673013898 l mu 1 0 -0.18307640971531 l mu 1 1 0.28438812295295 l mu 1 2 0.98661420306362 l mu 1 3 1.93399655102687 l mu 1 4 3.08353134894642 l mu 2 0 0.12560176814943 l mu 2 1 0.53633727565702 l mu 2 2 1.22590336716184 l mu 2 3 2.17732720459675 l mu 2 4 3.38788582651862 l mu 3 0 0.41423129239404 l mu 3 1 1.03718037625080 l mu 3 2 1.92880340517161 l mu 3 3 3.10401853451500 l mu 3 4 4.56123059077033 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5