*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 8000 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 1.00000 local.origin.ratio 1.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 8.00000 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=-304.2402129615391 (Hartree) NormRD= 0.0023304367877 SCF= 2 Eeigen=-303.9594907500775 (Hartree) NormRD= 0.0010442990038 SCF= 3 Eeigen=-303.9601568097834 (Hartree) NormRD= 0.0010387338157 SCF= 4 Eeigen=-304.0847105706311 (Hartree) NormRD= 0.0002703550151 SCF= 5 Eeigen=-304.1386081364191 (Hartree) NormRD= 0.0000484660390 SCF= 6 Eeigen=-304.1440342975006 (Hartree) NormRD= 0.0000073815261 SCF= 7 Eeigen=-304.1427143259776 (Hartree) NormRD= 0.0000007464227 SCF= 8 Eeigen=-304.1422382301163 (Hartree) NormRD= 0.0000000476099 SCF= 9 Eeigen=-304.1420530199193 (Hartree) NormRD= 0.0000000019406 SCF= 10 Eeigen=-304.1416968180148 (Hartree) NormRD= 0.0000000001519 SCF= 11 Eeigen=-304.1418713364170 (Hartree) NormRD= 0.0000000000375 SCF= 12 Eeigen=-304.1418529649855 (Hartree) NormRD= 0.0000000000217 SCF= 13 Eeigen=-304.1418524449076 (Hartree) NormRD= 0.0000000000213 SCF= 14 Eeigen=-304.1418523317112 (Hartree) NormRD= 0.0000000000212 SCF= 15 Eeigen=-304.1418522187420 (Hartree) NormRD= 0.0000000000211 SCF= 16 Eeigen=-304.1418521059977 (Hartree) NormRD= 0.0000000000211 SCF= 17 Eeigen=-304.1418519934783 (Hartree) NormRD= 0.0000000000210 SCF= 18 Eeigen=-304.1418518811880 (Hartree) NormRD= 0.0000000000209 SCF= 19 Eeigen=-304.1418517691248 (Hartree) NormRD= 0.0000000000208 SCF= 20 Eeigen=-304.1418516572804 (Hartree) NormRD= 0.0000000000207 SCF= 21 Eeigen=-304.1418515456668 (Hartree) NormRD= 0.0000000000207 SCF= 22 Eeigen=-304.1418514342717 (Hartree) NormRD= 0.0000000000206 SCF= 23 Eeigen=-304.1418513230981 (Hartree) NormRD= 0.0000000000205 SCF= 24 Eeigen=-304.1418512121496 (Hartree) NormRD= 0.0000000000204 SCF= 25 Eeigen=-304.1418511014266 (Hartree) NormRD= 0.0000000000203 SCF= 26 Eeigen=-304.1418509909215 (Hartree) NormRD= 0.0000000000203 SCF= 27 Eeigen=-304.1418508806410 (Hartree) NormRD= 0.0000000000202 SCF= 28 Eeigen=-304.1418507705816 (Hartree) NormRD= 0.0000000000201 SCF= 29 Eeigen=-304.1418506607393 (Hartree) NormRD= 0.0000000000200 SCF= 30 Eeigen=-304.1418505511176 (Hartree) NormRD= 0.0000000000199 SCF= 31 Eeigen=-304.1418504417196 (Hartree) NormRD= 0.0000000000199 SCF= 32 Eeigen=-304.1418503325366 (Hartree) NormRD= 0.0000000000198 SCF= 33 Eeigen=-304.1418502235749 (Hartree) NormRD= 0.0000000000197 SCF= 34 Eeigen=-304.1418501148313 (Hartree) NormRD= 0.0000000000196 SCF= 35 Eeigen=-304.1418500063071 (Hartree) NormRD= 0.0000000000196 SCF= 36 Eeigen=-304.1418498979990 (Hartree) NormRD= 0.0000000000195 SCF= 37 Eeigen=-304.1418497899104 (Hartree) NormRD= 0.0000000000194 SCF= 38 Eeigen=-304.1418496820298 (Hartree) NormRD= 0.0000000000193 SCF= 39 Eeigen=-304.1418495743746 (Hartree) NormRD= 0.0000000000193 SCF= 40 Eeigen=-304.1418494669347 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -113.8752281181051 n= 2 l= 0 -10.8059636344365 n= 2 l= 1 -8.4516050534351 n= 3 l= 0 -0.8831234292687 n= 3 l= 1 -0.3839314637839 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -304.1418494669347 Ekin = 524.2609312354568 EHart = 231.6760639765749 Exc = -29.2546194612052 Eec = -1253.0729991352248 Etot = Ekin + EHart + Exc + Eec Etot = -526.3906233843983 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.88065211790361 l mu 0 1 0.03461541499440 l mu 0 2 0.38998795861389 l mu 0 3 0.96088949321740 l mu 0 4 1.72592518930283 l mu 1 0 -0.38137908326671 l mu 1 1 0.12310712447782 l mu 1 2 0.50693313963897 l mu 1 3 1.09643806761580 l mu 1 4 1.87186982616002 l mu 2 0 0.16844765872677 l mu 2 1 0.44554274753436 l mu 2 2 0.89905399000916 l mu 2 3 1.54316986014951 l mu 2 4 2.37700909551666 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5