*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B5.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 5 max.ocupied.N 2 total.electron 5.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 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 Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 5.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-13.8290355766470 (Hartree) NormRD= 0.0007565087290 SCF= 2 Eeigen=-13.9470895005352 (Hartree) NormRD= 0.0005585697458 SCF= 3 Eeigen=-13.9460263855154 (Hartree) NormRD= 0.0005518717257 SCF= 4 Eeigen=-13.8578882011878 (Hartree) NormRD= 0.0001454455040 SCF= 5 Eeigen=-13.7920389436427 (Hartree) NormRD= 0.0000252682094 SCF= 6 Eeigen=-13.7607769699560 (Hartree) NormRD= 0.0000062200153 SCF= 7 Eeigen=-13.7494402296822 (Hartree) NormRD= 0.0000009653412 SCF= 8 Eeigen=-13.7485776596568 (Hartree) NormRD= 0.0000000289136 SCF= 9 Eeigen=-13.7483813875753 (Hartree) NormRD= 0.0000000012924 SCF= 10 Eeigen=-13.7483300327058 (Hartree) NormRD= 0.0000000000630 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.5155863181217 n= 2 l= 0 -0.3114793371045 n= 2 l= 1 -0.0941987222534 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.7483300327058 Ekin = 24.2781219491216 EHart = 11.7157589803719 Exc = -3.5628986521295 Eec = -56.7696077433861 Etot = Ekin + EHart + Exc + Eec Etot = -24.3386254660221 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.31033662027172 l mu 0 1 0.34495625472704 l mu 0 2 1.29181430339106 l mu 0 3 2.61738726124335 l mu 0 4 4.26851786906245 l mu 1 0 -0.09335322177894 l mu 1 1 0.43835197139431 l mu 1 2 1.32632628982356 l mu 1 3 2.59688309138712 l mu 1 4 4.25002191454229 l mu 2 0 0.36849784769101 l mu 2 1 1.10607680313904 l mu 2 2 2.23089849369502 l mu 2 3 3.74231790381573 l mu 2 4 5.62992798645379 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5