*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.80000 local.origin.ratio 3.00000 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 0.80000 pcc.ratio.origin 4.00000 <<< 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=-1045.3504252323917 (Hartree) NormRD= 1.0982538564038 SCF= 2 Eeigen=-1029.1715996352721 (Hartree) NormRD= 0.0312323992990 SCF= 3 Eeigen=-1029.1614552204014 (Hartree) NormRD= 0.0311564538675 SCF= 4 Eeigen=-1025.1443072556069 (Hartree) NormRD= 0.0193436621050 SCF= 5 Eeigen=-1027.5371960421112 (Hartree) NormRD= 0.0250513335759 SCF= 6 Eeigen=-1025.4560481541471 (Hartree) NormRD= 0.0007856735352 SCF= 7 Eeigen=-1025.8552507411325 (Hartree) NormRD= 0.0000645956608 SCF= 8 Eeigen=-1025.7411487474710 (Hartree) NormRD= 0.0000090428246 SCF= 9 Eeigen=-1025.7835082081360 (Hartree) NormRD= 0.0000031426611 SCF= 10 Eeigen=-1025.7423637623040 (Hartree) NormRD= 0.0000043633743 SCF= 11 Eeigen=-1025.7656997701843 (Hartree) NormRD= 0.0000000412326 SCF= 12 Eeigen=-1025.7654175528821 (Hartree) NormRD= 0.0000000236535 SCF= 13 Eeigen=-1025.7671552560432 (Hartree) NormRD= 0.0000000163044 SCF= 14 Eeigen=-1025.7629887302744 (Hartree) NormRD= 0.0000000553084 SCF= 15 Eeigen=-1025.7646544102345 (Hartree) NormRD= 0.0000000076232 SCF= 16 Eeigen=-1025.7653735937645 (Hartree) NormRD= 0.0000000005888 SCF= 17 Eeigen=-1025.7655878005794 (Hartree) NormRD= 0.0000000000481 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -345.1145340129129 n= 2 l= 0 -41.5903188146405 n= 2 l= 1 -36.7131274860045 n= 3 l= 0 -4.6039611177924 n= 3 l= 1 -3.0669269121963 n= 3 l= 2 -0.4205900977225 n= 4 l= 0 -0.2339284007539 n= 4 l= 1 -0.0278041427040 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1025.7655878005794 Ekin = 1770.4444001069282 EHart = 774.0634041006374 Exc = -68.1687609604478 Eec = -4254.0643856750412 Etot = Ekin + EHart + Exc + Eec Etot = -1777.7253424279234 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23330367952565 l mu 0 1 0.26538326133316 l mu 0 2 0.99495433096891 l mu 0 3 1.97115013889826 l mu 0 4 3.11336165623097 l mu 1 0 -0.02658361204354 l mu 1 1 0.43351874885396 l mu 1 2 1.19448895603355 l mu 1 3 2.21440630978681 l mu 1 4 3.45598143601073 l mu 2 0 -0.41060415558282 l mu 2 1 0.24321926771993 l mu 2 2 0.83055328061693 l mu 2 3 1.74225887320067 l mu 2 4 2.97073850172304 l mu 3 0 0.45051522972224 l mu 3 1 1.10544210289328 l mu 3 2 2.03207236099198 l mu 3 3 3.24483963352850 l mu 3 4 4.72531984690705 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5