*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS 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 3.000 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 5.50000 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=-970.1482348858228 (Hartree) NormRD= 9.5683647965512 SCF= 2 Eeigen=-951.9400103651560 (Hartree) NormRD= 4.2633532346692 SCF= 3 Eeigen=-951.9129041999075 (Hartree) NormRD= 4.2466738130179 SCF= 4 Eeigen=-945.1280121736140 (Hartree) NormRD= 1.1750806819164 SCF= 5 Eeigen=-949.5148935840913 (Hartree) NormRD= 0.2127919818241 SCF= 6 Eeigen=-945.1388947048932 (Hartree) NormRD= 0.0601556289393 SCF= 7 Eeigen=-949.4969273629389 (Hartree) NormRD= 0.0395754219960 SCF= 8 Eeigen=-945.1182307678775 (Hartree) NormRD= 0.0354941459043 SCF= 9 Eeigen=-949.4995600326588 (Hartree) NormRD= 0.0354282206151 SCF= 10 Eeigen=-945.1066777516571 (Hartree) NormRD= 0.0353730966822 SCF= 11 Eeigen=-949.5081930259481 (Hartree) NormRD= 0.0355592133801 SCF= 12 Eeigen=-947.3025436135005 (Hartree) NormRD= 0.0000167487489 SCF= 13 Eeigen=-947.2415310706397 (Hartree) NormRD= 0.0000024298294 SCF= 14 Eeigen=-947.2403763298738 (Hartree) NormRD= 0.0000007889774 SCF= 15 Eeigen=-947.2400043505078 (Hartree) NormRD= 0.0000001201706 SCF= 16 Eeigen=-947.2405706519918 (Hartree) NormRD= 0.0000000126933 SCF= 17 Eeigen=-947.2399838432802 (Hartree) NormRD= 0.0000000032224 SCF= 18 Eeigen=-947.2406145659194 (Hartree) NormRD= 0.0000000007944 SCF= 19 Eeigen=-947.2400040463356 (Hartree) NormRD= 0.0000000007791 SCF= 20 Eeigen=-947.2404932503122 (Hartree) NormRD= 0.0000000002421 SCF= 21 Eeigen=-947.2402662950418 (Hartree) NormRD= 0.0000000000199 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -317.8108032897524 -317.8108032897524 n= 2 l= 0 -39.0701071812878 -39.0701071812878 n= 2 l= 1 -33.4990266944168 -34.2099035719625 n= 3 l= 0 -4.3866336211867 -4.3866336211867 n= 3 l= 1 -2.8234243878436 -2.9153327837317 n= 3 l= 2 -0.4390397964038 -0.4503762718189 n= 4 l= 0 -0.2708927617342 -0.2708927617342 n= 4 l= 1 -0.0875774212101 -0.0901240347661 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -947.2402662950418 Ekin = 1648.2492754229688 EHart = 710.0891765476257 Exc = -54.6765710229060 Eec = -3946.9445211582533 Etot = Ekin + EHart + Exc + Eec Etot = -1643.2826402105648 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 62.6449649286 62.6449649286 L=0, dif of log deris for semi local = 0.6595130986 0.6595130986 L=1, dif of log deris for all electrons = 37.3932053963 52.4646001033 L=1, dif of log deris for semi local = 18.0224685271 4.0285443051 L=2, dif of log deris for all electrons = 2.1353446389 72.7615373883 L=2, dif of log deris for semi local = 0.0781455745 0.0800785508 *********************************************************** ** Core electron densities for PCC ** ***********************************************************