*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 8000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 100 log.deri.R 2.70000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 1.00000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 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=-959.3668537097647 (Hartree) NormRD= 0.1066366336558 SCF= 2 Eeigen=-954.3215726849040 (Hartree) NormRD= 0.0282033322692 SCF= 3 Eeigen=-954.3096954161823 (Hartree) NormRD= 0.0278400477421 SCF= 4 Eeigen=-953.3647301620506 (Hartree) NormRD= 0.0137256612514 SCF= 5 Eeigen=-952.0701383022209 (Hartree) NormRD= 0.0048088715946 SCF= 6 Eeigen=-951.2958717675034 (Hartree) NormRD= 0.0026987682841 SCF= 7 Eeigen=-951.1015233196223 (Hartree) NormRD= 0.0000370135810 SCF= 8 Eeigen=-950.9911805554676 (Hartree) NormRD= 0.0000251658827 SCF= 9 Eeigen=-951.1101254788795 (Hartree) NormRD= 0.0000512911858 SCF= 10 Eeigen=-951.0380992743065 (Hartree) NormRD= 0.0000009198272 SCF= 11 Eeigen=-951.0290875464271 (Hartree) NormRD= 0.0000000679308 SCF= 12 Eeigen=-951.0300457964076 (Hartree) NormRD= 0.0000000505251 SCF= 13 Eeigen=-951.0256009756496 (Hartree) NormRD= 0.0000000570953 SCF= 14 Eeigen=-951.0289467075571 (Hartree) NormRD= 0.0000000031555 SCF= 15 Eeigen=-951.0281842674162 (Hartree) NormRD= 0.0000000005291 SCF= 16 Eeigen=-951.0285209155033 (Hartree) NormRD= 0.0000000002656 SCF= 17 Eeigen=-951.0283582899473 (Hartree) NormRD= 0.0000000000404 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -321.1304173176501 n= 2 l= 0 -38.4153296409714 n= 2 l= 1 -33.7566248124886 n= 3 l= 0 -4.2833305388568 n= 3 l= 1 -2.8433932559995 n= 3 l= 2 -0.3911244901474 n= 4 l= 0 -0.2239385217619 n= 4 l= 1 -0.0260359509741 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -951.0283582899473 Ekin = 1632.1405800733219 EHart = 708.5206573653819 Exc = -64.1290509282929 Eec = -3915.2956105753324 Etot = Ekin + EHart + Exc + Eec Etot = -1638.7634240649215 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22314790220290 l mu 0 1 0.27659774647596 l mu 0 2 1.02093579108139 l mu 0 3 2.03157653162503 l mu 0 4 3.23087142607117 l mu 1 0 -0.02487111351224 l mu 1 1 0.44151684757703 l mu 1 2 1.20912916883551 l mu 1 3 2.23501633639707 l mu 1 4 3.48536345393421 l mu 2 0 -0.38213322618291 l mu 2 1 0.24603732229518 l mu 2 2 0.85144223294853 l mu 2 3 1.79267309054064 l mu 2 4 3.05155036117159 l mu 3 0 0.44758395052716 l mu 3 1 1.10474586337958 l mu 3 2 2.03862162703641 l mu 3 3 3.25409320266865 l mu 3 4 4.72227446666454 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5