*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au7.5 Log.print OFF <<< Calculation type >>> eq.type dirac calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 79 max.ocupied.N 6 total.electron 79.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 scf.Mixing.Type GR-Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 9 scf.Mixing.StartPulay 9 scf.criterion 0.00005000000000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 1.50000 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 0.40000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 15000.00000 rising.edge 0.30000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19644.8959667336385 (Hartree) NormRD=17994.8372838477808 SCF= 2 Eeigen=-13735.3736794689557 (Hartree) NormRD=10253.1624589932653 SCF= 3 Eeigen=-11727.7082023268522 (Hartree) NormRD=11576.4271324823585 SCF= 4 Eeigen=-11727.2036666463482 (Hartree) NormRD=11550.7222159977009 SCF= 5 Eeigen=-11698.4537524987882 (Hartree) NormRD=2556.0967301435649 SCF= 6 Eeigen=-12110.9276992705272 (Hartree) NormRD=643.2666540945639 SCF= 7 Eeigen=-11420.5191300324041 (Hartree) NormRD= 85.5680432374298 SCF= 8 Eeigen=-11654.9745992716635 (Hartree) NormRD= 27.4939978133391 SCF= 9 Eeigen=-11521.4531723517703 (Hartree) NormRD= 9.0435239036096 SCF= 10 Eeigen=-11528.9231645803429 (Hartree) NormRD= 2.0601486750773 SCF= 11 Eeigen=-11553.5471616317554 (Hartree) NormRD= 2.0601486750773 SCF= 12 Eeigen=-11533.7379208978691 (Hartree) NormRD= 0.0298533279400 SCF= 13 Eeigen=-11509.8008941198386 (Hartree) NormRD= 0.0298533279400 SCF= 14 Eeigen=-11526.5211874065699 (Hartree) NormRD= 0.0030537680776 SCF= 15 Eeigen=-11521.6529565545115 (Hartree) NormRD= 0.0030537680776 SCF= 16 Eeigen=-11522.3038835068055 (Hartree) NormRD= 0.0002843537832 SCF= 17 Eeigen=-11522.7329256168923 (Hartree) NormRD= 0.0002843537832 SCF= 18 Eeigen=-11523.1681901161373 (Hartree) NormRD= 0.0000140944111 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2873.9395658731573 n= 2 l= 0 -510.1034409095159 n= 2 l= 1 -453.7427122727519 n= 3 l= 0 -120.4555608348468 n= 3 l= 1 -103.5339445593233 n= 3 l= 2 -81.1622131534817 n= 4 l= 0 -25.9642745745018 n= 4 l= 1 -20.2175261680068 n= 4 l= 2 -12.0647879906837 n= 4 l= 3 -2.9308257752502 n= 5 l= 0 -3.8236221701702 n= 5 l= 1 -2.2408364747365 n= 5 l= 2 -0.2769708827344 n= 6 l= 0 -0.2128251937982 n= 6 l= 1 -0.0149016468836 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11523.1681901161373 Ekin = 20257.1297550254130 EHart = 7388.6055110075931 Exc = -350.1000942535680 Eec = -46092.7338219218727 Etot = Ekin + EHart + Exc + Eec Etot = -18797.0986501424341 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21190069512919 l mu 0 1 0.20302177605751 l mu 0 2 0.78629866647812 l mu 0 3 1.58732026490096 l mu 0 4 2.53993963222042 l mu 1 0 -0.01358997343784 l mu 1 1 0.36376779071668 l mu 1 2 0.98332889233892 l mu 1 3 1.79770406298483 l mu 1 4 2.76838203971171 l mu 2 0 -0.27357419993582 l mu 2 1 0.21104783094656 l mu 2 2 0.69229902396016 l mu 2 3 1.40962859609595 l mu 2 4 2.35028737357553 l mu 3 0 0.34214517611476 l mu 3 1 0.82328312542008 l mu 3 2 1.51689807630906 l mu 3 3 2.43567851870904 l mu 3 4 3.56448856523001 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5