*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn6.0 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 2.079 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 6.00000 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=-1045.3402164368981 (Hartree) NormRD= 1.0964455167445 SCF= 2 Eeigen=-1029.1572458449539 (Hartree) NormRD= 0.0319122387214 SCF= 3 Eeigen=-1029.1468822641482 (Hartree) NormRD= 0.0316226008605 SCF= 4 Eeigen=-1027.9872164087283 (Hartree) NormRD= 0.0139310868821 SCF= 5 Eeigen=-1026.6001967815766 (Hartree) NormRD= 0.0051840739986 SCF= 6 Eeigen=-1025.6988772755110 (Hartree) NormRD= 0.0030688494967 SCF= 7 Eeigen=-1025.3841850678825 (Hartree) NormRD= 0.0001331061821 SCF= 8 Eeigen=-1025.1313013246602 (Hartree) NormRD= 0.0001812181548 SCF= 9 Eeigen=-1025.3035248050801 (Hartree) NormRD= 0.0000052746089 SCF= 10 Eeigen=-1025.2719153710593 (Hartree) NormRD= 0.0000004411047 SCF= 11 Eeigen=-1025.2782527942104 (Hartree) NormRD= 0.0000000732061 SCF= 12 Eeigen=-1025.2766546514595 (Hartree) NormRD= 0.0000000202914 SCF= 13 Eeigen=-1025.2761023597070 (Hartree) NormRD= 0.0000000030598 SCF= 14 Eeigen=-1025.2761739503114 (Hartree) NormRD= 0.0000000002810 SCF= 15 Eeigen=-1025.2758692938778 (Hartree) NormRD= 0.0000000001720 SCF= 16 Eeigen=-1025.2759447761655 (Hartree) NormRD= 0.0000000000276 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -345.0962007469913 n= 2 l= 0 -41.5742732621567 n= 2 l= 1 -36.6970512063384 n= 3 l= 0 -4.5878422362094 n= 3 l= 1 -3.0507240050189 n= 3 l= 2 -0.4048702306302 n= 4 l= 0 -0.2191702108294 n= 4 l= 1 -0.0047885001751 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1025.2759447761655 Ekin = 1770.5220353997922 EHart = 774.5273695299035 Exc = -68.1838236046770 Eec = -4254.5606584931702 Etot = Ekin + EHart + Exc + Eec Etot = -1777.6950771681516 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21850952786318 l mu 0 1 0.35966028174191 l mu 0 2 1.23250469806850 l mu 0 3 2.36295768884732 l mu 0 4 3.66960530194496 l mu 1 0 -0.00337332251293 l mu 1 1 0.55087092337704 l mu 1 2 1.45912916920030 l mu 1 3 2.65578485913928 l mu 1 4 4.10844586949351 l mu 2 0 -0.39487946111396 l mu 2 1 0.30150766564571 l mu 2 2 1.01330578478619 l mu 2 3 2.11441478885540 l mu 2 4 3.58892071474479 l mu 3 0 0.53648571802985 l mu 3 1 1.31477704629490 l mu 3 2 2.42138437132661 l mu 3 3 3.86490538101526 l mu 3 4 5.60403615409998 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5