*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu7.0 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 2.197 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 7.00000 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=-959.3757482367770 (Hartree) NormRD= 0.1864551521606 SCF= 2 Eeigen=-954.3400234529117 (Hartree) NormRD= 0.0277962797227 SCF= 3 Eeigen=-954.3297393652107 (Hartree) NormRD= 0.0277027976747 SCF= 4 Eeigen=-951.3680013719170 (Hartree) NormRD= 0.0082363838047 SCF= 5 Eeigen=-951.6326030515233 (Hartree) NormRD= 0.0005222828799 SCF= 6 Eeigen=-951.2782349042109 (Hartree) NormRD= 0.0003182579995 SCF= 7 Eeigen=-951.5959818852087 (Hartree) NormRD= 0.0003437713689 SCF= 8 Eeigen=-951.3255060017856 (Hartree) NormRD= 0.0000264280023 SCF= 9 Eeigen=-951.4083660988595 (Hartree) NormRD= 0.0000041698260 SCF= 10 Eeigen=-951.3713866275582 (Hartree) NormRD= 0.0000017292804 SCF= 11 Eeigen=-951.4112675132609 (Hartree) NormRD= 0.0000044607829 SCF= 12 Eeigen=-951.3930222129875 (Hartree) NormRD= 0.0000002880637 SCF= 13 Eeigen=-951.3880712896743 (Hartree) NormRD= 0.0000000074163 SCF= 14 Eeigen=-951.3874347066802 (Hartree) NormRD= 0.0000000017378 SCF= 15 Eeigen=-951.3870298866921 (Hartree) NormRD= 0.0000000003838 SCF= 16 Eeigen=-951.3868117617370 (Hartree) NormRD= 0.0000000001562 SCF= 17 Eeigen=-951.3868482943765 (Hartree) NormRD= 0.0000000000887 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -321.1445137381010 n= 2 l= 0 -38.4275306914068 n= 2 l= 1 -33.7688385113642 n= 3 l= 0 -4.2955511692750 n= 3 l= 1 -2.8556886988071 n= 3 l= 2 -0.4030449867979 n= 4 l= 0 -0.2345533992662 n= 4 l= 1 -0.0425355553354 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -951.3868482943765 Ekin = 1632.0853074893537 EHart = 708.1811488023721 Exc = -64.1178607845374 Eec = -3914.9343949880144 Etot = Ekin + EHart + Exc + Eec Etot = -1638.7857994808260 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23378520875534 l mu 0 1 0.20613734063576 l mu 0 2 0.83266974465978 l mu 0 3 1.70071430351657 l mu 0 4 2.75464356585131 l mu 1 0 -0.04151138761121 l mu 1 1 0.35229495144955 l mu 1 2 1.00272203371397 l mu 1 3 1.88436294552389 l mu 1 4 2.96558810622044 l mu 2 0 -0.39403720227210 l mu 2 1 0.20123968264622 l mu 2 2 0.70721651176373 l mu 2 3 1.49703135540853 l mu 2 4 2.56084496406685 l mu 3 0 0.38093141475989 l mu 3 1 0.94111909695287 l mu 3 2 1.73450685162574 l mu 3 3 2.77042482916047 l mu 3 4 4.03415810790404 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5