*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn7.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 12.0000 <<< 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 1.80000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.80000 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=-1045.3597024566807 (Hartree) NormRD= 1.1718160840225 SCF= 2 Eeigen=-1029.1901336011979 (Hartree) NormRD= 0.0310648534937 SCF= 3 Eeigen=-1029.1803345418630 (Hartree) NormRD= 0.0310523693325 SCF= 4 Eeigen=-1021.9798263859434 (Hartree) NormRD= 0.1431369952177 SCF= 5 Eeigen=-1024.1096804563406 (Hartree) NormRD= 0.0324092626943 SCF= 6 Eeigen=-1025.4087619578054 (Hartree) NormRD= 0.0039587598637 SCF= 7 Eeigen=-1025.9214229830261 (Hartree) NormRD= 0.0003283007420 SCF= 8 Eeigen=-1026.0743026387711 (Hartree) NormRD= 0.0000378067555 SCF= 9 Eeigen=-1026.1126354730295 (Hartree) NormRD= 0.0000134906294 SCF= 10 Eeigen=-1026.1221529150314 (Hartree) NormRD= 0.0000045953944 SCF= 11 Eeigen=-1026.1220786662298 (Hartree) NormRD= 0.0000007325947 SCF= 12 Eeigen=-1026.1279224620037 (Hartree) NormRD= 0.0000000881580 SCF= 13 Eeigen=-1026.1217739852771 (Hartree) NormRD= 0.0000001527768 SCF= 14 Eeigen=-1026.1262004440537 (Hartree) NormRD= 0.0000000012106 SCF= 15 Eeigen=-1026.1260882590968 (Hartree) NormRD= 0.0000000005940 SCF= 16 Eeigen=-1026.1261160571723 (Hartree) NormRD= 0.0000000004303 SCF= 17 Eeigen=-1026.1259683010007 (Hartree) NormRD= 0.0000000001380 SCF= 18 Eeigen=-1026.1259532556012 (Hartree) NormRD= 0.0000000001114 SCF= 19 Eeigen=-1026.1259519293430 (Hartree) NormRD= 0.0000000001085 SCF= 20 Eeigen=-1026.1259517893748 (Hartree) NormRD= 0.0000000001082 SCF= 21 Eeigen=-1026.1259516902580 (Hartree) NormRD= 0.0000000001080 SCF= 22 Eeigen=-1026.1259515915783 (Hartree) NormRD= 0.0000000001077 SCF= 23 Eeigen=-1026.1259514932922 (Hartree) NormRD= 0.0000000001075 SCF= 24 Eeigen=-1026.1259513954403 (Hartree) NormRD= 0.0000000001073 SCF= 25 Eeigen=-1026.1259512979987 (Hartree) NormRD= 0.0000000001071 SCF= 26 Eeigen=-1026.1259512009610 (Hartree) NormRD= 0.0000000001068 SCF= 27 Eeigen=-1026.1259511043343 (Hartree) NormRD= 0.0000000001066 SCF= 28 Eeigen=-1026.1259510081118 (Hartree) NormRD= 0.0000000001064 SCF= 29 Eeigen=-1026.1259509123008 (Hartree) NormRD= 0.0000000001062 SCF= 30 Eeigen=-1026.1259508169144 (Hartree) NormRD= 0.0000000001060 SCF= 31 Eeigen=-1026.1259507219072 (Hartree) NormRD= 0.0000000001057 SCF= 32 Eeigen=-1026.1259506273220 (Hartree) NormRD= 0.0000000001055 SCF= 33 Eeigen=-1026.1259505331263 (Hartree) NormRD= 0.0000000001053 SCF= 34 Eeigen=-1026.1259504393227 (Hartree) NormRD= 0.0000000001051 SCF= 35 Eeigen=-1026.1259503459476 (Hartree) NormRD= 0.0000000001049 SCF= 36 Eeigen=-1026.1259502529438 (Hartree) NormRD= 0.0000000001047 SCF= 37 Eeigen=-1026.1259501603420 (Hartree) NormRD= 0.0000000001044 SCF= 38 Eeigen=-1026.1259500681426 (Hartree) NormRD= 0.0000000001042 SCF= 39 Eeigen=-1026.1259499763275 (Hartree) NormRD= 0.0000000001040 SCF= 40 Eeigen=-1026.1259498848963 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -345.1283392871737 n= 2 l= 0 -41.6021837671322 n= 2 l= 1 -36.7249987929501 n= 3 l= 0 -4.6158400815975 n= 3 l= 1 -3.0788890826982 n= 3 l= 2 -0.4322071798018 n= 4 l= 0 -0.2441057750323 n= 4 l= 1 -0.0437187861497 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1026.1259498848963 Ekin = 1770.3924107074326 EHart = 773.7222636552000 Exc = -68.1580729761677 Eec = -4253.7044053964955 Etot = Ekin + EHart + Exc + Eec Etot = -1777.7478040100304 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.24350093591932 l mu 0 1 0.19745173125124 l mu 0 2 0.81300972258516 l mu 0 3 1.65753115890489 l mu 0 4 2.66596096912609 l mu 1 0 -0.04263934940034 l mu 1 1 0.34618757822051 l mu 1 2 0.99088293537234 l mu 1 3 1.86747458611989 l mu 1 4 2.94225383466617 l mu 2 0 -0.42225172237053 l mu 2 1 0.19977376389521 l mu 2 2 0.69228925226469 l mu 2 3 1.45900336563308 l mu 2 4 2.49599700062619 l mu 3 0 0.38367400981039 l mu 3 1 0.94290411611045 l mu 3 2 1.73072645464709 l mu 3 3 2.76181455912824 l mu 3 4 4.03039409941459 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5