*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au6.5 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 2.140 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 6.50000 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=-19644.8840408757060 (Hartree) NormRD=18004.6069557794472 SCF= 2 Eeigen=-13735.3549404238765 (Hartree) NormRD=10252.0256980955219 SCF= 3 Eeigen=-11727.4257482932808 (Hartree) NormRD=11577.9452955883935 SCF= 4 Eeigen=-11726.9142133993591 (Hartree) NormRD=11552.2450225348439 SCF= 5 Eeigen=-11696.5109577171061 (Hartree) NormRD=2564.0259091894659 SCF= 6 Eeigen=-12130.2886581273797 (Hartree) NormRD=656.1701151080266 SCF= 7 Eeigen=-11426.4871335887456 (Hartree) NormRD= 87.2648079027104 SCF= 8 Eeigen=-11645.6631689203423 (Hartree) NormRD= 28.5819006732055 SCF= 9 Eeigen=-11408.5753066884881 (Hartree) NormRD= 16.0331984567160 SCF= 10 Eeigen=-11667.1979797387976 (Hartree) NormRD= 13.6448260949724 SCF= 11 Eeigen=-11310.0322276845091 (Hartree) NormRD= 13.6448260949724 SCF= 12 Eeigen=-11538.2640322583284 (Hartree) NormRD= 0.1107462686019 SCF= 13 Eeigen=-11498.5186942841265 (Hartree) NormRD= 0.1107462686019 SCF= 14 Eeigen=-11524.4548904874173 (Hartree) NormRD= 0.0072591490655 SCF= 15 Eeigen=-11520.3176251974273 (Hartree) NormRD= 0.0072591490655 SCF= 16 Eeigen=-11522.1208667429637 (Hartree) NormRD= 0.0001345452782 SCF= 17 Eeigen=-11522.5741318432883 (Hartree) NormRD= 0.0001345452782 SCF= 18 Eeigen=-11522.1998370199617 (Hartree) NormRD= 0.0000005097018 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2873.8987073890139 n= 2 l= 0 -510.0839353241789 n= 2 l= 1 -453.7253727714503 n= 3 l= 0 -120.4435961705186 n= 3 l= 1 -103.5188261039949 n= 3 l= 2 -81.1519320911026 n= 4 l= 0 -25.9539111752806 n= 4 l= 1 -20.2055284438940 n= 4 l= 2 -12.0535667006557 n= 4 l= 3 -2.9213953413917 n= 5 l= 0 -3.8137099755908 n= 5 l= 1 -2.2306369490872 n= 5 l= 2 -0.2680822591329 n= 6 l= 0 -0.2023623850691 n= 6 l= 1 0.0131902813851 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11522.1998370199617 Ekin = 20257.3312921458128 EHart = 7389.3930411433803 Exc = -350.1122736309408 Eec = -46093.5262591056162 Etot = Ekin + EHart + Exc + Eec Etot = -18796.9141994473648 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20136113212061 l mu 0 1 0.34297337599921 l mu 0 2 1.16128368992413 l mu 0 3 2.22362563874714 l mu 0 4 3.41819416422740 l mu 1 0 0.01493186439635 l mu 1 1 0.55218220113736 l mu 1 2 1.40414421755610 l mu 1 3 2.47777071532009 l mu 1 4 3.75991843079914 l mu 2 0 -0.26466735633785 l mu 2 1 0.30442099858841 l mu 2 2 0.98176861651070 l mu 2 3 1.97597998931508 l mu 2 4 3.26839189236644 l mu 3 0 0.45473968780231 l mu 3 1 1.11176313679627 l mu 3 2 2.07280722692695 l mu 3 3 3.33164631403573 l mu 3 4 4.85345929325468 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5