*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca9.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.398 grid.num 9000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 2.00000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.20000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.18000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 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=-401.4216989496240 (Hartree) NormRD= 0.0976421850160 SCF= 2 Eeigen=-400.9990210248360 (Hartree) NormRD= 0.0355439148185 SCF= 3 Eeigen=-401.0007571787172 (Hartree) NormRD= 0.0354300222106 SCF= 4 Eeigen=-401.5389355693299 (Hartree) NormRD= 0.0086196608273 SCF= 5 Eeigen=-400.5968690126283 (Hartree) NormRD= 0.0010946770345 SCF= 6 Eeigen=-400.6381302042601 (Hartree) NormRD= 0.0000865152238 SCF= 7 Eeigen=-400.5248001917198 (Hartree) NormRD= 0.0000061221610 SCF= 8 Eeigen=-400.5725546162200 (Hartree) NormRD= 0.0000015347620 SCF= 9 Eeigen=-400.5439112769014 (Hartree) NormRD= 0.0000004710074 SCF= 10 Eeigen=-400.5605566830217 (Hartree) NormRD= 0.0000001435690 SCF= 11 Eeigen=-400.5514759094936 (Hartree) NormRD= 0.0000000453624 SCF= 12 Eeigen=-400.5566239424720 (Hartree) NormRD= 0.0000000160604 SCF= 13 Eeigen=-400.5535543882600 (Hartree) NormRD= 0.0000000048936 SCF= 14 Eeigen=-400.5552356679344 (Hartree) NormRD= 0.0000000015861 SCF= 15 Eeigen=-400.5542767684249 (Hartree) NormRD= 0.0000000005305 SCF= 16 Eeigen=-400.5548342875181 (Hartree) NormRD= 0.0000000001777 SCF= 17 Eeigen=-400.5546632480338 (Hartree) NormRD= 0.0000000000047 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -143.9543725448752 n= 2 l= 0 -14.9901945029213 n= 2 l= 1 -12.2270041189618 n= 3 l= 0 -1.6450457539187 n= 3 l= 1 -0.9757140436880 n= 3 l= 2 -0.0424061528438 n= 4 l= 0 -0.1233128299718 n= 4 l= 1 -0.0292255246224 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -400.5546632480338 Ekin = 673.6399706895273 EHart = 286.6540144113104 Exc = -34.2198611047827 Eec = -1602.2369042203538 Etot = Ekin + EHart + Exc + Eec Etot = -676.1627802242989 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.64413983100534 l mu 0 1 -0.15014330521621 l mu 0 2 0.11310262140486 l mu 0 3 0.48811037388610 l mu 0 4 1.01072371059127 l mu 1 0 -0.97298507755868 l mu 1 1 -0.02753713607912 l mu 1 2 0.23888290663279 l mu 1 3 0.66442831942780 l mu 1 4 1.24301895413475 l mu 2 0 -0.04124835046848 l mu 2 1 0.13028423009710 l mu 2 2 0.44152139924953 l mu 2 3 0.90388213171352 l mu 2 4 1.51773003279823 l mu 3 0 0.19718679509769 l mu 3 1 0.51472895621280 l mu 3 2 0.94928902313865 l mu 3 3 1.50235201836874 l mu 3 4 2.18376526290195 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5