*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.079 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 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=-970.2798994193039 (Hartree) NormRD= 10.3228372998806 SCF= 2 Eeigen=-968.9054358418883 (Hartree) NormRD= 9.8859006453303 SCF= 3 Eeigen=-968.4524996216871 (Hartree) NormRD= 9.3949007340623 SCF= 4 Eeigen=-963.8694515020168 (Hartree) NormRD= 4.2996127870317 SCF= 5 Eeigen=-1008.1975341873339 (Hartree) NormRD= 13.0866742233761 SCF= 6 Eeigen=-986.6147637025110 (Hartree) NormRD= 2.0954180093470 SCF= 7 Eeigen=-972.7140459812319 (Hartree) NormRD= 0.4631780529238 SCF= 8 Eeigen=-963.8721590076873 (Hartree) NormRD= 0.0975988044214 SCF= 9 Eeigen=-960.7469679631100 (Hartree) NormRD= 0.0538392356160 SCF= 10 Eeigen=-960.4292044226404 (Hartree) NormRD= 0.0027515915067 SCF= 11 Eeigen=-959.9036910417778 (Hartree) NormRD= 0.0007708098977 SCF= 12 Eeigen=-960.5544639628239 (Hartree) NormRD= 0.0011262045042 SCF= 13 Eeigen=-960.1832037252314 (Hartree) NormRD= 0.0000072046356 SCF= 14 Eeigen=-960.1748608441382 (Hartree) NormRD= 0.0000032927959 SCF= 15 Eeigen=-960.1760689187055 (Hartree) NormRD= 0.0000006919373 SCF= 16 Eeigen=-960.1773457711481 (Hartree) NormRD= 0.0000000700883 SCF= 17 Eeigen=-960.1776932402219 (Hartree) NormRD= 0.0000000059945 SCF= 18 Eeigen=-960.1780897962711 (Hartree) NormRD= 0.0000000007183 SCF= 19 Eeigen=-960.1776879730913 (Hartree) NormRD= 0.0000000005875 SCF= 20 Eeigen=-960.1781564503112 (Hartree) NormRD= 0.0000000002965 SCF= 21 Eeigen=-960.1779635819623 (Hartree) NormRD= 0.0000000000058 SCF= 22 Eeigen=-960.1779655804023 (Hartree) NormRD= 0.0000000000048 SCF= 23 Eeigen=-960.1779655984632 (Hartree) NormRD= 0.0000000000048 SCF= 24 Eeigen=-960.1779656164877 (Hartree) NormRD= 0.0000000000047 SCF= 25 Eeigen=-960.1779656344644 (Hartree) NormRD= 0.0000000000047 SCF= 26 Eeigen=-960.1779656524138 (Hartree) NormRD= 0.0000000000047 SCF= 27 Eeigen=-960.1779656703104 (Hartree) NormRD= 0.0000000000047 SCF= 28 Eeigen=-960.1779656881795 (Hartree) NormRD= 0.0000000000047 SCF= 29 Eeigen=-960.1779657059971 (Hartree) NormRD= 0.0000000000047 SCF= 30 Eeigen=-960.1779657237871 (Hartree) NormRD= 0.0000000000047 SCF= 31 Eeigen=-960.1779657415316 (Hartree) NormRD= 0.0000000000047 SCF= 32 Eeigen=-960.1779657592399 (Hartree) NormRD= 0.0000000000047 SCF= 33 Eeigen=-960.1779657769064 (Hartree) NormRD= 0.0000000000047 SCF= 34 Eeigen=-960.1779657945345 (Hartree) NormRD= 0.0000000000046 SCF= 35 Eeigen=-960.1779658121266 (Hartree) NormRD= 0.0000000000046 SCF= 36 Eeigen=-960.1779658296784 (Hartree) NormRD= 0.0000000000046 SCF= 37 Eeigen=-960.1779658471884 (Hartree) NormRD= 0.0000000000046 SCF= 38 Eeigen=-960.1779658646666 (Hartree) NormRD= 0.0000000000046 SCF= 39 Eeigen=-960.1779658821024 (Hartree) NormRD= 0.0000000000046 SCF= 40 Eeigen=-960.1779658994989 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -324.7991969545239 n= 2 l= 0 -39.1707804266057 n= 2 l= 1 -33.8831145094426 n= 3 l= 0 -4.3587438974152 n= 3 l= 1 -2.8188605974199 n= 3 l= 2 -0.3247785498803 n= 4 l= 0 -0.1928328761558 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -960.1779658994989 Ekin = 1676.2325127162655 EHart = 714.1099218469228 Exc = -64.7606454142057 Eec = -3978.8762496293780 Etot = Ekin + EHart + Exc + Eec Etot = -1653.2944604803954 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19204896731949 l mu 0 1 0.38666652670662 l mu 0 2 1.27699430662779 l mu 0 3 2.45766497940219 l mu 0 4 3.82714881932478 l mu 1 0 -2.81292288452441 l mu 1 1 0.01922670893877 l mu 1 2 0.58294371363262 l mu 1 3 1.52444121168792 l mu 1 4 2.81915444512370 l mu 2 0 -0.31574986935130 l mu 2 1 0.31576066018175 l mu 2 2 1.01299642937161 l mu 2 3 2.07946078822752 l mu 2 4 3.51169126190917 l mu 3 0 0.54563405927415 l mu 3 1 1.29161146105971 l mu 3 2 2.29811121171075 l mu 3 3 3.57041462140729 l mu 3 4 5.12144878098390 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5