*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F4.0 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 1.792 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 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.5350326419393 (Hartree) NormRD= 0.0036515960845 SCF= 2 Eeigen=-52.6446120342654 (Hartree) NormRD= 0.0019426287992 SCF= 3 Eeigen=-52.6370452689435 (Hartree) NormRD= 0.0018471069659 SCF= 4 Eeigen=-52.4864709440297 (Hartree) NormRD= 0.0004769454262 SCF= 5 Eeigen=-52.3690120407791 (Hartree) NormRD= 0.0000955777550 SCF= 6 Eeigen=-52.3029381809822 (Hartree) NormRD= 0.0000439492364 SCF= 7 Eeigen=-52.2585075046759 (Hartree) NormRD= 0.0000094298187 SCF= 8 Eeigen=-52.2574385713712 (Hartree) NormRD= 0.0000004635335 SCF= 9 Eeigen=-52.2490675261970 (Hartree) NormRD= 0.0000003663957 SCF= 10 Eeigen=-52.2533012026399 (Hartree) NormRD= 0.0000001647790 SCF= 11 Eeigen=-52.2499595321660 (Hartree) NormRD= 0.0000000850807 SCF= 12 Eeigen=-52.2522746504841 (Hartree) NormRD= 0.0000000428659 SCF= 13 Eeigen=-52.2506159417785 (Hartree) NormRD= 0.0000000216704 SCF= 14 Eeigen=-52.2517924814057 (Hartree) NormRD= 0.0000000109248 SCF= 15 Eeigen=-52.2509566264759 (Hartree) NormRD= 0.0000000055431 SCF= 16 Eeigen=-52.2515520032964 (Hartree) NormRD= 0.0000000028137 SCF= 17 Eeigen=-52.2511277876310 (Hartree) NormRD= 0.0000000014282 SCF= 18 Eeigen=-52.2514300148502 (Hartree) NormRD= 0.0000000007250 SCF= 19 Eeigen=-52.2512146880859 (Hartree) NormRD= 0.0000000003680 SCF= 20 Eeigen=-52.2513259064383 (Hartree) NormRD= 0.0000000000215 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.1520286528241 n= 2 l= 0 -1.0474700047790 n= 2 l= 1 -0.3704657182464 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.2513259064383 Ekin = 98.7953643373402 EHart = 49.9888674528280 Exc = -9.6762915416764 Eec = -238.2645532617342 Etot = Ekin + EHart + Exc + Eec Etot = -99.1566130132424 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.04715223320048 l mu 0 1 0.48538769793783 l mu 0 2 2.10137709284939 l mu 0 3 4.41247137229547 l mu 0 4 7.38859803805522 l mu 1 0 -0.37455534554483 l mu 1 1 0.72676440454402 l mu 1 2 2.42995723110129 l mu 1 3 4.95915544344784 l mu 1 4 8.31132744967326 l mu 2 0 0.83277869180216 l mu 2 1 2.24125180103831 l mu 2 2 4.27910889003509 l mu 2 3 7.13025052683485 l mu 2 4 10.55108889885892 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5