*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au7.0 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 2.197 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 7.00000 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=-19644.8912612672721 (Hartree) NormRD=17981.6310683617412 SCF= 2 Eeigen=-13735.3606030402279 (Hartree) NormRD=10257.3521715607149 SCF= 3 Eeigen=-11727.5647303950736 (Hartree) NormRD=11577.0818580529049 SCF= 4 Eeigen=-11727.0501764367000 (Hartree) NormRD=11551.3288852501919 SCF= 5 Eeigen=-11697.1163157360970 (Hartree) NormRD=2559.2325630596151 SCF= 6 Eeigen=-12125.5357957378037 (Hartree) NormRD=652.3911766866049 SCF= 7 Eeigen=-11418.1183308284726 (Hartree) NormRD= 87.9528231933386 SCF= 8 Eeigen=-11655.1516663073780 (Hartree) NormRD= 28.3310542372831 SCF= 9 Eeigen=-11506.4419806171518 (Hartree) NormRD= 9.8251614120441 SCF= 10 Eeigen=-11540.6252192872289 (Hartree) NormRD= 2.6960386156368 SCF= 11 Eeigen=-11518.8480125264905 (Hartree) NormRD= 2.6960386156368 SCF= 12 Eeigen=-11526.4472376438680 (Hartree) NormRD= 0.0033524546940 SCF= 13 Eeigen=-11517.7985912094118 (Hartree) NormRD= 0.0033524546940 SCF= 14 Eeigen=-11523.7229844883695 (Hartree) NormRD= 0.0008067508380 SCF= 15 Eeigen=-11522.5141054448795 (Hartree) NormRD= 0.0008067508380 SCF= 16 Eeigen=-11523.6161037940674 (Hartree) NormRD= 0.0005184770518 SCF= 17 Eeigen=-11522.4416618370160 (Hartree) NormRD= 0.0005184770518 SCF= 18 Eeigen=-11523.4175637075095 (Hartree) NormRD= 0.0003062840535 SCF= 19 Eeigen=-11522.7139619179216 (Hartree) NormRD= 0.0003062840535 SCF= 20 Eeigen=-11523.3172548468756 (Hartree) NormRD= 0.0003455628070 SCF= 21 Eeigen=-11523.7571460929776 (Hartree) NormRD= 0.0003455628070 SCF= 22 Eeigen=-11523.5618726532775 (Hartree) NormRD= 0.0001949852547 SCF= 23 Eeigen=-11522.8374124311431 (Hartree) NormRD= 0.0001949852547 SCF= 24 Eeigen=-11523.4495295123252 (Hartree) NormRD= 0.0000843884248 SCF= 25 Eeigen=-11523.7806196000020 (Hartree) NormRD= 0.0000843884248 SCF= 26 Eeigen=-11523.5464004016339 (Hartree) NormRD= 0.0000163307272 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2873.9303544804989 n= 2 l= 0 -510.1044979506631 n= 2 l= 1 -453.7448274420698 n= 3 l= 0 -120.4603686009023 n= 3 l= 1 -103.5372181889687 n= 3 l= 2 -81.1678143973484 n= 4 l= 0 -25.9699792921615 n= 4 l= 1 -20.2224418684592 n= 4 l= 2 -12.0700856797060 n= 4 l= 3 -2.9370121474433 n= 5 l= 0 -3.8297603534071 n= 5 l= 1 -2.2469095066104 n= 5 l= 2 -0.2836413538451 n= 6 l= 0 -0.2178995295804 n= 6 l= 1 -0.0111257434626 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11523.5464004016339 Ekin = 20257.1646174153357 EHart = 7388.2041009755048 Exc = -350.1020605724513 Eec = -46092.3415685120635 Etot = Ekin + EHart + Exc + Eec Etot = -18797.0749106936746 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21693954529011 l mu 0 1 0.25614685334655 l mu 0 2 0.94333575421479 l mu 0 3 1.86517506192477 l mu 0 4 2.93135326735843 l mu 1 0 -0.00962672827190 l mu 1 1 0.43843588080248 l mu 1 2 1.16199640962981 l mu 1 3 2.09428892626351 l mu 1 4 3.20237580048405 l mu 2 0 -0.28022800402655 l mu 2 1 0.24537976859063 l mu 2 2 0.81191766059843 l mu 2 3 1.65117926681001 l mu 2 4 2.74745882709302 l mu 3 0 0.38660529240376 l mu 3 1 0.94343984294264 l mu 3 2 1.75443107550478 l mu 3 3 2.82473730559296 l mu 3 4 4.12978280898751 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5