*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 10 max.ocupied.N 2 total.electron 10.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 2.50000 local.origin.ratio 2.00000 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 0.06000 pcc.ratio.origin 7.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-66.1579260185148 (Hartree) NormRD= 0.0006801294686 SCF= 2 Eeigen=-66.2469570123094 (Hartree) NormRD= 0.0001761251909 SCF= 3 Eeigen=-66.2471050141544 (Hartree) NormRD= 0.0001750763545 SCF= 4 Eeigen=-66.2718744116358 (Hartree) NormRD= 0.0000450377904 SCF= 5 Eeigen=-66.2848182824924 (Hartree) NormRD= 0.0000079992476 SCF= 6 Eeigen=-66.2864452968624 (Hartree) NormRD= 0.0000019738581 SCF= 7 Eeigen=-66.2840116553609 (Hartree) NormRD= 0.0000004649653 SCF= 8 Eeigen=-66.2818381717018 (Hartree) NormRD= 0.0000000608714 SCF= 9 Eeigen=-66.2813619019087 (Hartree) NormRD= 0.0000000044193 SCF= 10 Eeigen=-66.2808403716701 (Hartree) NormRD= 0.0000000009661 SCF= 11 Eeigen=-66.2810371150523 (Hartree) NormRD= 0.0000000006505 SCF= 12 Eeigen=-66.2808072285836 (Hartree) NormRD= 0.0000000003248 SCF= 13 Eeigen=-66.2808934633035 (Hartree) NormRD= 0.0000000000101 SCF= 14 Eeigen=-66.2808859792680 (Hartree) NormRD= 0.0000000000036 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -30.3257826824488 n= 2 l= 0 -1.3235129133605 n= 2 l= 1 -0.4970491312749 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -66.2808859792680 Ekin = 127.6499616828854 EHart = 65.7754365877044 Exc = -11.7113340964815 Eec = -310.0307017937813 Etot = Ekin + EHart + Exc + Eec Etot = -128.3166376196731 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.32214838205322 l mu 0 1 0.10252188254461 l mu 0 2 0.70215441165246 l mu 0 3 1.65696221751444 l mu 0 4 2.92656549627424 l mu 1 0 -0.49368559953496 l mu 1 1 0.24406374205987 l mu 1 2 0.90643027121135 l mu 1 3 1.93912665742388 l mu 1 4 3.32199849401594 l mu 2 0 0.38877127212846 l mu 2 1 1.01346965576367 l mu 2 2 1.91434310220459 l mu 2 3 3.08347033868387 l mu 2 4 4.53536213014006 l mu 3 0 0.64657259873771 l mu 3 1 1.46138431830962 l mu 3 2 2.56534133044756 l mu 3 3 3.95675794691451 l mu 3 4 5.62546303322934 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5