*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 32 max.ocupied.N 4 total.electron 32.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 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 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-1248.9097805145977 (Hartree) NormRD= 10.6340639992135 SCF= 2 Eeigen=-1224.4702459501912 (Hartree) NormRD= 20.5431911138979 SCF= 3 Eeigen=-1224.4558564689019 (Hartree) NormRD= 20.5005650193121 SCF= 4 Eeigen=-1217.3566849973304 (Hartree) NormRD= 5.1602697687613 SCF= 5 Eeigen=-1216.6708267033246 (Hartree) NormRD= 0.6060318323079 SCF= 6 Eeigen=-1215.1180712500666 (Hartree) NormRD= 0.0493941854603 SCF= 7 Eeigen=-1215.8513592427832 (Hartree) NormRD= 0.0052240655043 SCF= 8 Eeigen=-1215.1081083526647 (Hartree) NormRD= 0.0009413931319 SCF= 9 Eeigen=-1215.7116373144702 (Hartree) NormRD= 0.0005073150138 SCF= 10 Eeigen=-1215.1930883178352 (Hartree) NormRD= 0.0003345389912 SCF= 11 Eeigen=-1215.6309681327373 (Hartree) NormRD= 0.0002416375222 SCF= 12 Eeigen=-1215.2591547294776 (Hartree) NormRD= 0.0001729593775 SCF= 13 Eeigen=-1215.5743065614677 (Hartree) NormRD= 0.0001244418972 SCF= 14 Eeigen=-1215.3071257111214 (Hartree) NormRD= 0.0000892324688 SCF= 15 Eeigen=-1215.5333068662806 (Hartree) NormRD= 0.0000640379589 SCF= 16 Eeigen=-1215.3415913471072 (Hartree) NormRD= 0.0000460397330 SCF= 17 Eeigen=-1215.5042209681806 (Hartree) NormRD= 0.0000330940694 SCF= 18 Eeigen=-1215.3663446526127 (Hartree) NormRD= 0.0000237468008 SCF= 19 Eeigen=-1215.4831064507935 (Hartree) NormRD= 0.0000170092419 SCF= 20 Eeigen=-1215.3842979884955 (Hartree) NormRD= 0.0000121561966 SCF= 21 Eeigen=-1215.4678032670422 (Hartree) NormRD= 0.0000086652166 SCF= 22 Eeigen=-1215.3973158336587 (Hartree) NormRD= 0.0000061573994 SCF= 23 Eeigen=-1215.4567107291291 (Hartree) NormRD= 0.0000043590315 SCF= 24 Eeigen=-1215.4067543997489 (Hartree) NormRD= 0.0000030719976 SCF= 25 Eeigen=-1215.4486699295010 (Hartree) NormRD= 0.0000021532119 SCF= 26 Eeigen=-1215.4135975774070 (Hartree) NormRD= 0.0000015282819 SCF= 27 Eeigen=-1215.4431181367358 (Hartree) NormRD= 0.0000010816903 SCF= 28 Eeigen=-1215.4183065858035 (Hartree) NormRD= 0.0000007617228 SCF= 29 Eeigen=-1215.4391064044046 (Hartree) NormRD= 0.0000005093129 SCF= 30 Eeigen=-1215.4224185275650 (Hartree) NormRD= 0.0000003519478 SCF= 31 Eeigen=-1215.4366858989954 (Hartree) NormRD= 0.0000002655588 SCF= 32 Eeigen=-1215.4241839790425 (Hartree) NormRD= 0.0000001965348 SCF= 33 Eeigen=-1215.4348061172232 (Hartree) NormRD= 0.0000001420725 SCF= 34 Eeigen=-1215.4257631623157 (Hartree) NormRD= 0.0000001030561 SCF= 35 Eeigen=-1215.4334636861165 (Hartree) NormRD= 0.0000000793748 SCF= 36 Eeigen=-1215.4265598140660 (Hartree) NormRD= 0.0000000598993 SCF= 37 Eeigen=-1215.4324182830449 (Hartree) NormRD= 0.0000000431789 SCF= 38 Eeigen=-1215.4274325771016 (Hartree) NormRD= 0.0000000313378 SCF= 39 Eeigen=-1215.4316789199459 (Hartree) NormRD= 0.0000000227123 SCF= 40 Eeigen=-1215.4280637904951 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -401.9892349270846 n= 2 l= 0 -50.2319574954469 n= 2 l= 1 -43.9379553417447 n= 3 l= 0 -6.0486782314431 n= 3 l= 1 -4.1414350061851 n= 3 l= 2 -0.9638222670903 n= 4 l= 0 -0.3497876068354 n= 4 l= 1 -0.0370912551964 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1215.4280637904951 Ekin = 2134.5748295948729 EHart = 906.7838076029586 Exc = -76.7394570054948 Eec = -5061.9295333621876 Etot = Ekin + EHart + Exc + Eec Etot = -2097.3103531698507 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.34868695388035 l mu 0 1 0.53031552117890 l mu 0 2 1.82627992668419 l mu 0 3 3.50696967379279 l mu 0 4 5.43370129342047 l mu 1 0 -0.03501235883993 l mu 1 1 0.78875364390383 l mu 1 2 2.11376577076005 l mu 1 3 3.82614704817642 l mu 1 4 5.90797116291179 l mu 2 0 -0.94920023648594 l mu 2 1 0.41431388836781 l mu 2 2 1.42273770047746 l mu 2 3 3.01384702313932 l mu 2 4 5.14822643835147 l mu 3 0 0.76378125661456 l mu 3 1 1.80073653766504 l mu 3 2 3.21724755887517 l mu 3 3 5.03436179083439 l mu 3 4 7.27247789306992 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5