*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu6.0 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 2.079 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 6.00000 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=-959.3564081225924 (Hartree) NormRD= 0.1070302549384 SCF= 2 Eeigen=-954.3082704623901 (Hartree) NormRD= 0.0285921339875 SCF= 3 Eeigen=-954.2952239262526 (Hartree) NormRD= 0.0282889968000 SCF= 4 Eeigen=-953.0547179442290 (Hartree) NormRD= 0.0114593040524 SCF= 5 Eeigen=-951.7244928640728 (Hartree) NormRD= 0.0043874461846 SCF= 6 Eeigen=-950.8845099545092 (Hartree) NormRD= 0.0024135693379 SCF= 7 Eeigen=-950.6827562648270 (Hartree) NormRD= 0.0001398744873 SCF= 8 Eeigen=-950.3636125709810 (Hartree) NormRD= 0.0002464687860 SCF= 9 Eeigen=-950.5360222871252 (Hartree) NormRD= 0.0000006814292 SCF= 10 Eeigen=-950.5408368346340 (Hartree) NormRD= 0.0000003584982 SCF= 11 Eeigen=-950.5498693288318 (Hartree) NormRD= 0.0000005134645 SCF= 12 Eeigen=-950.5418813273624 (Hartree) NormRD= 0.0000000218449 SCF= 13 Eeigen=-950.5404517908038 (Hartree) NormRD= 0.0000000106089 SCF= 14 Eeigen=-950.5397740353045 (Hartree) NormRD= 0.0000000026936 SCF= 15 Eeigen=-950.5394381355961 (Hartree) NormRD= 0.0000000002672 SCF= 16 Eeigen=-950.5393030485807 (Hartree) NormRD= 0.0000000000302 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -321.1115494758980 n= 2 l= 0 -38.3987358115867 n= 2 l= 1 -33.7399875686057 n= 3 l= 0 -4.2667014030217 n= 3 l= 1 -2.8266920850366 n= 3 l= 2 -0.3749595799671 n= 4 l= 0 -0.2084681084469 n= 4 l= 1 -0.0021474175637 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -950.5393030485807 Ekin = 1632.2240936986718 EHart = 708.9838493486935 Exc = -64.1448924617017 Eec = -3915.7957805758842 Etot = Ekin + EHart + Exc + Eec Etot = -1638.7327299902206 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20763553732985 l mu 0 1 0.37442894309693 l mu 0 2 1.26830806132355 l mu 0 3 2.44980067801425 l mu 0 4 3.81750646831408 l mu 1 0 -0.00078904803319 l mu 1 1 0.56147107139415 l mu 1 2 1.47738251615460 l mu 1 3 2.68155056418254 l mu 1 4 4.14576623953087 l mu 2 0 -0.36600118367509 l mu 2 1 0.30646726626414 l mu 2 2 1.04302492950241 l mu 2 3 2.18181818214622 l mu 2 4 3.68771499877417 l mu 3 0 0.53347557612007 l mu 3 1 1.31601042931839 l mu 3 2 2.43121722486087 l mu 3 3 3.87186786749561 l mu 3 4 5.58936053518238 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5