*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< 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 1.946 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 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 1.70000 local.origin.ratio 4.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-969.0159327612167 (Hartree) NormRD= 8.8400255712530 SCF= 2 Eeigen=-950.8629936801995 (Hartree) NormRD= 4.0680697334657 SCF= 3 Eeigen=-950.8286358284097 (Hartree) NormRD= 4.0514646297255 SCF= 4 Eeigen=-942.4783487785730 (Hartree) NormRD= 1.1732081264331 SCF= 5 Eeigen=-945.7844093708690 (Hartree) NormRD= 0.2085505310255 SCF= 6 Eeigen=-941.4484437863987 (Hartree) NormRD= 0.0578218229741 SCF= 7 Eeigen=-945.3957906070599 (Hartree) NormRD= 0.0368557783142 SCF= 8 Eeigen=-941.3211914610166 (Hartree) NormRD= 0.0324961047184 SCF= 9 Eeigen=-945.3482726746739 (Hartree) NormRD= 0.0323090419294 SCF= 10 Eeigen=-941.3054531168719 (Hartree) NormRD= 0.0320684265066 SCF= 11 Eeigen=-945.3415091432749 (Hartree) NormRD= 0.0321015869805 SCF= 12 Eeigen=-943.3184474176769 (Hartree) NormRD= 0.0000107522540 SCF= 13 Eeigen=-943.2718345517621 (Hartree) NormRD= 0.0000018376632 SCF= 14 Eeigen=-943.2700589399822 (Hartree) NormRD= 0.0000005855201 SCF= 15 Eeigen=-943.2686262452455 (Hartree) NormRD= 0.0000000875275 SCF= 16 Eeigen=-943.2681798440747 (Hartree) NormRD= 0.0000000102407 SCF= 17 Eeigen=-943.2678561848759 (Hartree) NormRD= 0.0000000015595 SCF= 18 Eeigen=-943.2678656615634 (Hartree) NormRD= 0.0000000002304 SCF= 19 Eeigen=-943.2676810264205 (Hartree) NormRD= 0.0000000000923 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -317.8004288990999 n= 2 l= 0 -38.9716312216407 n= 2 l= 1 -33.6406060017119 n= 3 l= 0 -4.2648260785590 n= 3 l= 1 -2.7304165030716 n= 3 l= 2 -0.3230220785264 n= 4 l= 0 -0.1509257423119 n= 4 l= 1 0.0903508499295 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -943.2676810264205 Ekin = 1644.7879357100724 EHart = 712.8975416616983 Exc = -54.7721377998440 Eec = -3945.0055077234761 Etot = Ekin + EHart + Exc + Eec Etot = -1642.0921681515495 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.14991736825823 l mu 0 1 0.70622804191533 l mu 0 2 2.02873531944395 l mu 0 3 3.64893866197244 l mu 0 4 5.51237362667331 l mu 1 0 0.09235313543809 l mu 1 1 0.95940867063619 l mu 1 2 2.30537844677328 l mu 1 3 4.02671346083559 l mu 1 4 6.14921607549628 l mu 2 0 -0.31404690302441 l mu 2 1 0.50930941167141 l mu 2 2 1.66444351333615 l mu 2 3 3.42033053420833 l mu 2 4 5.63535734758774 l mu 3 0 0.79971235979777 l mu 3 1 1.97024385856903 l mu 3 2 3.64057945801561 l mu 3 3 5.72165641156587 l mu 3 4 8.16052473655666 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5