*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu5.5 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 2.015 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 5.50000 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=-959.3418880556474 (Hartree) NormRD= 0.1085875744633 SCF= 2 Eeigen=-954.2916676051752 (Hartree) NormRD= 0.0297262715219 SCF= 3 Eeigen=-954.2770455685314 (Hartree) NormRD= 0.0294637445487 SCF= 4 Eeigen=-952.6270759250419 (Hartree) NormRD= 0.0093591711885 SCF= 5 Eeigen=-951.2358791886924 (Hartree) NormRD= 0.0041711705915 SCF= 6 Eeigen=-950.2584825960104 (Hartree) NormRD= 0.0020267814629 SCF= 7 Eeigen=-950.1270606684421 (Hartree) NormRD= 0.0004581636756 SCF= 8 Eeigen=-949.5095585958595 (Hartree) NormRD= 0.0009794411453 SCF= 9 Eeigen=-949.8122122834277 (Hartree) NormRD= 0.0000213947453 SCF= 10 Eeigen=-949.8563071718203 (Hartree) NormRD= 0.0000005254078 SCF= 11 Eeigen=-949.8614113760789 (Hartree) NormRD= 0.0000001040678 SCF= 12 Eeigen=-949.8625209752587 (Hartree) NormRD= 0.0000000440262 SCF= 13 Eeigen=-949.8592960442247 (Hartree) NormRD= 0.0000000146580 SCF= 14 Eeigen=-949.8613502898919 (Hartree) NormRD= 0.0000000199974 SCF= 15 Eeigen=-949.8595480005138 (Hartree) NormRD= 0.0000000003186 SCF= 16 Eeigen=-949.8596899229615 (Hartree) NormRD= 0.0000000000675 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -321.0857607648195 n= 2 l= 0 -38.3757154551321 n= 2 l= 1 -33.7168843639749 n= 3 l= 0 -4.2436922453978 n= 3 l= 1 -2.8036284238381 n= 3 l= 2 -0.3526944916597 n= 4 l= 0 -0.1851622046890 n= 4 l= 1 0.0331363642419 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -949.8596899229615 Ekin = 1632.3533953796398 EHart = 709.6258679014434 Exc = -64.1678561166044 Eec = -3916.4994982220546 Etot = Ekin + EHart + Exc + Eec Etot = -1638.6880910575760 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18425470343663 l mu 0 1 0.51289223965609 l mu 0 2 1.59810891202611 l mu 0 3 2.98089599396059 l mu 0 4 4.55543700713366 l mu 1 0 0.03476743297752 l mu 1 1 0.72623515723678 l mu 1 2 1.83193943932128 l mu 1 3 3.26076051547693 l mu 1 4 5.00477192890862 l mu 2 0 -0.34378450313626 l mu 2 1 0.39018142393261 l mu 2 2 1.30437462028695 l mu 2 3 2.70553223175779 l mu 2 4 4.52430086148591 l mu 3 0 0.64665649112716 l mu 3 1 1.59552262787439 l mu 3 2 2.94854059211333 l mu 3 3 4.67208920142456 l mu 3 4 6.70028551199641 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5