*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu8.0 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 2.303 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 8.00000 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=-959.3902516501864 (Hartree) NormRD= 0.1060123776807 SCF= 2 Eeigen=-954.3545288238641 (Hartree) NormRD= 0.0277897826349 SCF= 3 Eeigen=-954.3436693426554 (Hartree) NormRD= 0.0276325218729 SCF= 4 Eeigen=-952.4636609668236 (Hartree) NormRD= 0.0060880307844 SCF= 5 Eeigen=-951.8475466604713 (Hartree) NormRD= 0.0032722984170 SCF= 6 Eeigen=-951.8210603480334 (Hartree) NormRD= 0.0001130403296 SCF= 7 Eeigen=-951.8410596275115 (Hartree) NormRD= 0.0000082265345 SCF= 8 Eeigen=-951.8521389604103 (Hartree) NormRD= 0.0000005110324 SCF= 9 Eeigen=-951.8517416595055 (Hartree) NormRD= 0.0000000570520 SCF= 10 Eeigen=-951.8575449395344 (Hartree) NormRD= 0.0000000867792 SCF= 11 Eeigen=-951.8538016899197 (Hartree) NormRD= 0.0000000015751 SCF= 12 Eeigen=-951.8542239169668 (Hartree) NormRD= 0.0000000002585 SCF= 13 Eeigen=-951.8540946766276 (Hartree) NormRD= 0.0000000001106 SCF= 14 Eeigen=-951.8540772310229 (Hartree) NormRD= 0.0000000000902 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -321.1635883454542 n= 2 l= 0 -38.4435475806900 n= 2 l= 1 -33.7848325938860 n= 3 l= 0 -4.3114718612220 n= 3 l= 1 -2.8717493734836 n= 3 l= 2 -0.4186163392383 n= 4 l= 0 -0.2474824265540 n= 4 l= 1 -0.0623403723746 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -951.8540772310229 Ekin = 1632.0211653214910 EHart = 707.7409099140978 Exc = -64.1039228951160 Eec = -3914.4751451029260 Etot = Ekin + EHart + Exc + Eec Etot = -1638.8169927624533 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.24672881353430 l mu 0 1 0.11622803517147 l mu 0 2 0.57326469168166 l mu 0 3 1.22536937934326 l mu 0 4 2.04319112947487 l mu 1 0 -0.06149832398141 l mu 1 1 0.23259299521818 l mu 1 2 0.71354927170522 l mu 1 3 1.37965140372471 l mu 1 4 2.20935167022370 l mu 2 0 -0.40962501408332 l mu 2 1 0.14102255255298 l mu 2 2 0.50892235386077 l mu 2 3 1.08671718925807 l mu 2 4 1.87079681449384 l mu 3 0 0.28585074323293 l mu 3 1 0.70755511146314 l mu 3 2 1.30147383817885 l mu 3 3 2.07681386441825 l mu 3 4 3.03252079047497 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5