*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar6.0 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 2.079 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 0.00000000001000 <<< 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 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=-304.2242610728873 (Hartree) NormRD= 0.0023980611464 SCF= 2 Eeigen=-303.9436291183046 (Hartree) NormRD= 0.0008864932459 SCF= 3 Eeigen=-303.9438384045495 (Hartree) NormRD= 0.0008828330186 SCF= 4 Eeigen=-303.9943625221204 (Hartree) NormRD= 0.0002266307050 SCF= 5 Eeigen=-304.0086221339113 (Hartree) NormRD= 0.0000342306900 SCF= 6 Eeigen=-304.0044538676148 (Hartree) NormRD= 0.0000040877480 SCF= 7 Eeigen=-304.0013954402408 (Hartree) NormRD= 0.0000003462653 SCF= 8 Eeigen=-303.9998914633844 (Hartree) NormRD= 0.0000000196445 SCF= 9 Eeigen=-303.9998094829588 (Hartree) NormRD= 0.0000000008516 SCF= 10 Eeigen=-303.9993218598462 (Hartree) NormRD= 0.0000000001219 SCF= 11 Eeigen=-303.9994286135203 (Hartree) NormRD= 0.0000000000080 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -113.8641856995623 n= 2 l= 0 -10.7972868947875 n= 2 l= 1 -8.4429873868185 n= 3 l= 0 -0.8767632119659 n= 3 l= 1 -0.3775054466629 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -303.9994286135203 Ekin = 524.3036222981162 EHart = 231.8057179578564 Exc = -29.2638589438347 Eec = -1253.2204592964235 Etot = Ekin + EHart + Exc + Eec Etot = -526.3749779842856 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.87435397390640 l mu 0 1 0.13407805762680 l mu 0 2 0.86091446052769 l mu 0 3 1.96323058165848 l mu 0 4 3.39135658036511 l mu 1 0 -0.37498729050669 l mu 1 1 0.27706877418400 l mu 1 2 1.04192502602400 l mu 1 3 2.15920511763574 l mu 1 4 3.59725898958654 l mu 2 0 0.26795007291675 l mu 2 1 0.78021405376057 l mu 2 2 1.64729918312654 l mu 2 3 2.87415051388520 l mu 2 4 4.44629751198780 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5