*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P7.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< 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 2 local.type Polynomial local.part.vps 2 local.cutoff 1.83000 local.origin.ratio 2.20000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< 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 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-197.4618748987864 (Hartree) NormRD= 0.0143437448375 SCF= 2 Eeigen=-197.3429256787043 (Hartree) NormRD= 0.0088907631454 SCF= 3 Eeigen=-197.3290442550984 (Hartree) NormRD= 0.0088045934962 SCF= 4 Eeigen=-195.9044850515223 (Hartree) NormRD= 0.0024799593617 SCF= 5 Eeigen=-194.7586907770271 (Hartree) NormRD= 0.0007026442698 SCF= 6 Eeigen=-194.0951347141555 (Hartree) NormRD= 0.0002414521918 SCF= 7 Eeigen=-193.8752950521115 (Hartree) NormRD= 0.0000190911755 SCF= 8 Eeigen=-193.8603577352713 (Hartree) NormRD= 0.0000003940840 SCF= 9 Eeigen=-193.8438923240675 (Hartree) NormRD= 0.0000000890126 SCF= 10 Eeigen=-193.8465704788543 (Hartree) NormRD= 0.0000000072531 SCF= 11 Eeigen=-193.8452228722342 (Hartree) NormRD= 0.0000000002463 SCF= 12 Eeigen=-193.8451448926470 (Hartree) NormRD= 0.0000000000909 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.1010956028541 n= 2 l= 0 -6.3229463943160 n= 2 l= 1 -4.5668106328282 n= 3 l= 0 -0.5029288558160 n= 3 l= 1 -0.1967797965686 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -193.8451448926470 Ekin = 338.8460515490934 EHart = 153.3849131159791 Exc = -21.8073896541713 Eec = -810.6407141633979 Etot = Ekin + EHart + Exc + Eec Etot = -340.2171391524967 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.50205631482799 l mu 0 1 0.10558911766714 l mu 0 2 0.65863710862462 l mu 0 3 1.46547864029845 l mu 0 4 2.47719991234443 l mu 1 0 -0.19560773053540 l mu 1 1 0.22398084393174 l mu 1 2 0.80714549597319 l mu 1 3 1.63797751846487 l mu 1 4 2.69464666683523 l mu 2 0 0.16515976008825 l mu 2 1 0.55862844786346 l mu 2 2 1.21782079463502 l mu 2 3 2.13780013915097 l mu 2 4 3.30631573160606 l mu 3 0 0.39223686083081 l mu 3 1 0.92846185428766 l mu 3 2 1.68417646271889 l mu 3 3 2.67738549149360 l mu 3 4 3.91591126732257 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5