*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F6.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 6500 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.part.vps 1 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.5675858958887 (Hartree) NormRD= 0.0006392764355 SCF= 2 Eeigen=-52.6804642997810 (Hartree) NormRD= 0.0000092175220 SCF= 3 Eeigen=-52.6803820798687 (Hartree) NormRD= 0.0000091212664 SCF= 4 Eeigen=-52.6725478187341 (Hartree) NormRD= 0.0000022849371 SCF= 5 Eeigen=-52.6671777382242 (Hartree) NormRD= 0.0000002687331 SCF= 6 Eeigen=-52.6651216450910 (Hartree) NormRD= 0.0000000185393 SCF= 7 Eeigen=-52.6645572320064 (Hartree) NormRD= 0.0000000008479 SCF= 8 Eeigen=-52.6644493401206 (Hartree) NormRD= 0.0000000000349 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2112718834152 n= 2 l= 0 -1.0868577495434 n= 2 l= 1 -0.4136380148407 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.6644493401206 Ekin = 98.5932782488090 EHart = 49.5938865429792 Exc = -9.6258373139187 Eec = -237.7520423119038 Etot = Ekin + EHart + Exc + Eec Etot = -99.1907148340343 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.08652423761914 l mu 0 1 0.11283120243036 l mu 0 2 0.73761477770758 l mu 0 3 1.71343284637696 l mu 0 4 2.99693841238677 l mu 1 0 -0.41797755925712 l mu 1 1 0.24105394924602 l mu 1 2 0.90525624314092 l mu 1 3 1.91606152516632 l mu 1 4 3.28556059428001 l mu 2 0 0.37114696695474 l mu 2 1 0.98870333140423 l mu 2 2 1.87646124643903 l mu 2 3 3.07512307886170 l mu 2 4 4.50970546616085 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5