*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 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 4 scf.criterion 0.00000000010000 <<< 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 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-454.6818272807865 (Hartree) NormRD= 0.0151413151384 SCF= 2 Eeigen=-454.1779796687323 (Hartree) NormRD= 0.0110492925289 SCF= 3 Eeigen=-454.1525990307712 (Hartree) NormRD= 0.0109118420930 SCF= 4 Eeigen=-452.1272042056825 (Hartree) NormRD= 0.0037045026312 SCF= 5 Eeigen=-450.5769965800371 (Hartree) NormRD= 0.0014601359443 SCF= 6 Eeigen=-449.8786617362362 (Hartree) NormRD= 0.0000914629151 SCF= 7 Eeigen=-449.8854554841598 (Hartree) NormRD= 0.0000123178579 SCF= 8 Eeigen=-449.7982619614386 (Hartree) NormRD= 0.0000024106094 SCF= 9 Eeigen=-449.8291414211054 (Hartree) NormRD= 0.0000006808676 SCF= 10 Eeigen=-449.8106141096237 (Hartree) NormRD= 0.0000002074011 SCF= 11 Eeigen=-449.8204604325339 (Hartree) NormRD= 0.0000000659896 SCF= 12 Eeigen=-449.8149302451314 (Hartree) NormRD= 0.0000000165080 SCF= 13 Eeigen=-449.8177040383800 (Hartree) NormRD= 0.0000000043610 SCF= 14 Eeigen=-449.8162544542707 (Hartree) NormRD= 0.0000000009791 SCF= 15 Eeigen=-449.8169218479873 (Hartree) NormRD= 0.0000000002491 SCF= 16 Eeigen=-449.8165852365759 (Hartree) NormRD= 0.0000000000600 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.1327259126002 n= 2 l= 0 -17.1051661721786 n= 2 l= 1 -14.1362483845632 n= 3 l= 0 -1.8851750392579 n= 3 l= 1 -1.1352735328423 n= 3 l= 2 -0.0335461149938 n= 4 l= 0 -0.0354944006857 n= 4 l= 1 0.1277210316101 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -449.8165852365759 Ekin = 757.0728492020238 EHart = 320.9902599525665 Exc = -37.0315736246224 Eec = -1799.8794273097278 Etot = Ekin + EHart + Exc + Eec Etot = -758.8478917797599 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.03473475359473 l mu 0 1 0.73699345744110 l mu 0 2 1.73660750523635 l mu 0 3 2.91488801662137 l mu 0 4 4.46327357434408 l mu 1 0 -1.13324920512384 l mu 1 1 0.12922936401612 l mu 1 2 0.96334786084203 l mu 1 3 2.23445952621022 l mu 1 4 3.89772015364164 l mu 2 0 -0.03168714122052 l mu 2 1 0.45921274402006 l mu 2 2 1.37055963976352 l mu 2 3 2.70772246417910 l mu 2 4 4.47179327179521 l mu 3 0 0.60299619590476 l mu 3 1 1.52544260577536 l mu 3 2 2.79981687613006 l mu 3 3 4.40025393345067 l mu 3 4 6.34925467375687 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5