*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 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=-1146.0136256578876 (Hartree) NormRD= 10.4617839855470 SCF= 2 Eeigen=-1130.8088483200818 (Hartree) NormRD= 16.2296956045634 SCF= 3 Eeigen=-1130.7994497233522 (Hartree) NormRD= 16.1960921363591 SCF= 4 Eeigen=-1126.3134726473843 (Hartree) NormRD= 4.0678841023541 SCF= 5 Eeigen=-1126.6094937630862 (Hartree) NormRD= 0.4775332670831 SCF= 6 Eeigen=-1124.8138118887919 (Hartree) NormRD= 0.0410507163155 SCF= 7 Eeigen=-1126.3378922134477 (Hartree) NormRD= 0.0080451580196 SCF= 8 Eeigen=-1124.6038580467125 (Hartree) NormRD= 0.0054018421059 SCF= 9 Eeigen=-1126.4666565592090 (Hartree) NormRD= 0.0062034415806 SCF= 10 Eeigen=-1125.5256705872814 (Hartree) NormRD= 0.0000184239329 SCF= 11 Eeigen=-1125.4909331098438 (Hartree) NormRD= 0.0000046242860 SCF= 12 Eeigen=-1125.4894882155284 (Hartree) NormRD= 0.0000014440290 SCF= 13 Eeigen=-1125.4898669692159 (Hartree) NormRD= 0.0000001872688 SCF= 14 Eeigen=-1125.4893436479733 (Hartree) NormRD= 0.0000000162906 SCF= 15 Eeigen=-1125.4898961072236 (Hartree) NormRD= 0.0000000019814 SCF= 16 Eeigen=-1125.4892921732599 (Hartree) NormRD= 0.0000000007436 SCF= 17 Eeigen=-1125.4899468144058 (Hartree) NormRD= 0.0000000007792 SCF= 18 Eeigen=-1125.4895988438295 (Hartree) NormRD= 0.0000000000046 SCF= 19 Eeigen=-1125.4896040200235 (Hartree) NormRD= 0.0000000000023 SCF= 20 Eeigen=-1125.4896040247770 (Hartree) NormRD= 0.0000000000023 SCF= 21 Eeigen=-1125.4896040286590 (Hartree) NormRD= 0.0000000000023 SCF= 22 Eeigen=-1125.4896040325350 (Hartree) NormRD= 0.0000000000023 SCF= 23 Eeigen=-1125.4896040363942 (Hartree) NormRD= 0.0000000000023 SCF= 24 Eeigen=-1125.4896040402464 (Hartree) NormRD= 0.0000000000023 SCF= 25 Eeigen=-1125.4896040440774 (Hartree) NormRD= 0.0000000000023 SCF= 26 Eeigen=-1125.4896040479082 (Hartree) NormRD= 0.0000000000023 SCF= 27 Eeigen=-1125.4896040517222 (Hartree) NormRD= 0.0000000000023 SCF= 28 Eeigen=-1125.4896040555229 (Hartree) NormRD= 0.0000000000023 SCF= 29 Eeigen=-1125.4896040593133 (Hartree) NormRD= 0.0000000000023 SCF= 30 Eeigen=-1125.4896040630902 (Hartree) NormRD= 0.0000000000023 SCF= 31 Eeigen=-1125.4896040668609 (Hartree) NormRD= 0.0000000000023 SCF= 32 Eeigen=-1125.4896040706153 (Hartree) NormRD= 0.0000000000023 SCF= 33 Eeigen=-1125.4896040743615 (Hartree) NormRD= 0.0000000000023 SCF= 34 Eeigen=-1125.4896040780950 (Hartree) NormRD= 0.0000000000023 SCF= 35 Eeigen=-1125.4896040818139 (Hartree) NormRD= 0.0000000000023 SCF= 36 Eeigen=-1125.4896040855242 (Hartree) NormRD= 0.0000000000023 SCF= 37 Eeigen=-1125.4896040892240 (Hartree) NormRD= 0.0000000000023 SCF= 38 Eeigen=-1125.4896040929139 (Hartree) NormRD= 0.0000000000023 SCF= 39 Eeigen=-1125.4896040965909 (Hartree) NormRD= 0.0000000000022 SCF= 40 Eeigen=-1125.4896041002573 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -375.2713391176794 n= 2 l= 0 -46.3116970874478 n= 2 l= 1 -40.3664451890855 n= 3 l= 0 -5.3995484661861 n= 3 l= 1 -3.6221763832739 n= 3 l= 2 -0.6863597622496 n= 4 l= 0 -0.3230925234019 n= 4 l= 1 -0.0829226541745 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1125.4896041002573 Ekin = 1974.1402998267724 EHart = 840.7041412538244 Exc = -72.7143928322309 Eec = -4684.7310716319862 Etot = Ekin + EHart + Exc + Eec Etot = -1942.6010233836203 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.32213025649121 l mu 0 1 0.12263566759780 l mu 0 2 0.63361265763072 l mu 0 3 1.37180400475649 l mu 0 4 2.30530244931975 l mu 1 0 -0.08176050577045 l mu 1 1 0.25419371979649 l mu 1 2 0.79432134129901 l mu 1 3 1.54045003352801 l mu 1 4 2.45552479542284 l mu 2 0 -0.67378322786171 l mu 2 1 0.16097704390488 l mu 2 2 0.55530124681259 l mu 2 3 1.17921575099718 l mu 2 4 2.02859788478182 l mu 3 0 0.33423680210386 l mu 3 1 0.80236057150439 l mu 3 2 1.44398860343474 l mu 3 3 2.25898308107332 l mu 3 4 3.24838939409110 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5