*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga7.0 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 2.197 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 7.00000 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=-1146.0074719274203 (Hartree) NormRD= 10.4729423333181 SCF= 2 Eeigen=-1130.7992276549903 (Hartree) NormRD= 16.2342982496709 SCF= 3 Eeigen=-1130.7895643528220 (Hartree) NormRD= 16.2006779020601 SCF= 4 Eeigen=-1126.1537275400340 (Hartree) NormRD= 4.0701715295861 SCF= 5 Eeigen=-1126.4117458318242 (Hartree) NormRD= 0.4781131660979 SCF= 6 Eeigen=-1124.5773367241204 (Hartree) NormRD= 0.0411903562749 SCF= 7 Eeigen=-1126.1227571657425 (Hartree) NormRD= 0.0082237689122 SCF= 8 Eeigen=-1124.3605702517602 (Hartree) NormRD= 0.0056039968716 SCF= 9 Eeigen=-1126.2536064815847 (Hartree) NormRD= 0.0064485883196 SCF= 10 Eeigen=-1125.2978939028351 (Hartree) NormRD= 0.0000191615184 SCF= 11 Eeigen=-1125.2617304814710 (Hartree) NormRD= 0.0000046368217 SCF= 12 Eeigen=-1125.2601917269576 (Hartree) NormRD= 0.0000014775320 SCF= 13 Eeigen=-1125.2605544360863 (Hartree) NormRD= 0.0000001941239 SCF= 14 Eeigen=-1125.2600192319758 (Hartree) NormRD= 0.0000000168870 SCF= 15 Eeigen=-1125.2605761369027 (Hartree) NormRD= 0.0000000020471 SCF= 16 Eeigen=-1125.2599662368618 (Hartree) NormRD= 0.0000000007648 SCF= 17 Eeigen=-1125.2606276142167 (Hartree) NormRD= 0.0000000008006 SCF= 18 Eeigen=-1125.2602757488162 (Hartree) NormRD= 0.0000000000048 SCF= 19 Eeigen=-1125.2602813286778 (Hartree) NormRD= 0.0000000000024 SCF= 20 Eeigen=-1125.2602813334183 (Hartree) NormRD= 0.0000000000024 SCF= 21 Eeigen=-1125.2602813370343 (Hartree) NormRD= 0.0000000000024 SCF= 22 Eeigen=-1125.2602813406454 (Hartree) NormRD= 0.0000000000024 SCF= 23 Eeigen=-1125.2602813442404 (Hartree) NormRD= 0.0000000000024 SCF= 24 Eeigen=-1125.2602813478327 (Hartree) NormRD= 0.0000000000023 SCF= 25 Eeigen=-1125.2602813514075 (Hartree) NormRD= 0.0000000000023 SCF= 26 Eeigen=-1125.2602813549690 (Hartree) NormRD= 0.0000000000023 SCF= 27 Eeigen=-1125.2602813585233 (Hartree) NormRD= 0.0000000000023 SCF= 28 Eeigen=-1125.2602813620674 (Hartree) NormRD= 0.0000000000023 SCF= 29 Eeigen=-1125.2602813656001 (Hartree) NormRD= 0.0000000000023 SCF= 30 Eeigen=-1125.2602813691219 (Hartree) NormRD= 0.0000000000023 SCF= 31 Eeigen=-1125.2602813726332 (Hartree) NormRD= 0.0000000000023 SCF= 32 Eeigen=-1125.2602813761307 (Hartree) NormRD= 0.0000000000023 SCF= 33 Eeigen=-1125.2602813796198 (Hartree) NormRD= 0.0000000000023 SCF= 34 Eeigen=-1125.2602813830965 (Hartree) NormRD= 0.0000000000023 SCF= 35 Eeigen=-1125.2602813865644 (Hartree) NormRD= 0.0000000000023 SCF= 36 Eeigen=-1125.2602813900221 (Hartree) NormRD= 0.0000000000023 SCF= 37 Eeigen=-1125.2602813934684 (Hartree) NormRD= 0.0000000000023 SCF= 38 Eeigen=-1125.2602813969056 (Hartree) NormRD= 0.0000000000023 SCF= 39 Eeigen=-1125.2602814003310 (Hartree) NormRD= 0.0000000000023 SCF= 40 Eeigen=-1125.2602814037446 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -375.2622800943316 n= 2 l= 0 -46.3041539152182 n= 2 l= 1 -40.3589394411682 n= 3 l= 0 -5.3921943858741 n= 3 l= 1 -3.6147540225849 n= 3 l= 2 -0.6791586767734 n= 4 l= 0 -0.3173775537344 n= 4 l= 1 -0.0745219551755 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1125.2602814037446 Ekin = 1974.1717245835482 EHart = 840.9204037501776 Exc = -72.7214940665442 Eec = -4684.9564808286286 Etot = Ekin + EHart + Exc + Eec Etot = -1942.5858465614469 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.31641541606905 l mu 0 1 0.16564935482386 l mu 0 2 0.76883680344743 l mu 0 3 1.62766235243374 l mu 0 4 2.69903381188204 l mu 1 0 -0.07327362764923 l mu 1 1 0.31457619501395 l mu 1 2 0.94596564717078 l mu 1 3 1.80567645426799 l mu 1 4 2.84537826349091 l mu 2 0 -0.66660276614215 l mu 2 1 0.19006680628541 l mu 2 2 0.65322312724696 l mu 2 3 1.38339172627535 l mu 2 4 2.37576499665815 l mu 3 0 0.38508619993096 l mu 3 1 0.92341386642205 l mu 3 2 1.65940766278044 l mu 3 3 2.59381943649369 l mu 3 4 3.72897634539227 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5