*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N5.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 6000 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 OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0433321282363 (Hartree) NormRD= 0.0009481105548 SCF= 2 Eeigen=-30.1742586625402 (Hartree) NormRD= 0.0003481980221 SCF= 3 Eeigen=-30.1720813638613 (Hartree) NormRD= 0.0003373134482 SCF= 4 Eeigen=-30.1034176945410 (Hartree) NormRD= 0.0000908341703 SCF= 5 Eeigen=-30.0507325788442 (Hartree) NormRD= 0.0000214226816 SCF= 6 Eeigen=-30.0220922977033 (Hartree) NormRD= 0.0000084594088 SCF= 7 Eeigen=-30.0084930660524 (Hartree) NormRD= 0.0000008823664 SCF= 8 Eeigen=-30.0078922068543 (Hartree) NormRD= 0.0000000246560 SCF= 9 Eeigen=-30.0063879740822 (Hartree) NormRD= 0.0000000072250 SCF= 10 Eeigen=-30.0067930289889 (Hartree) NormRD= 0.0000000011739 SCF= 11 Eeigen=-30.0065138239076 (Hartree) NormRD= 0.0000000003444 SCF= 12 Eeigen=-30.0066421092615 (Hartree) NormRD= 0.0000000000850 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.9909820691498 n= 2 l= 0 -0.6533631450903 n= 2 l= 1 -0.2393172269271 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -30.0066421092615 Ekin = 53.7749565568239 EHart = 26.0153110241569 Exc = -6.1710809526415 Eec = -127.6831502964243 Etot = Ekin + EHart + Exc + Eec Etot = -54.0639636680850 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.65353262812252 l mu 0 1 0.29663933858278 l mu 0 2 1.33360916890501 l mu 0 3 2.80615918233296 l mu 0 4 4.67971002034575 l mu 1 0 -0.24214397321519 l mu 1 1 0.44242444280042 l mu 1 2 1.49327951897243 l mu 1 3 3.04692361076860 l mu 1 4 5.08686029436274 l mu 2 0 0.48599189975152 l mu 2 1 1.35328698184381 l mu 2 2 2.66112816073785 l mu 2 3 4.42451112582570 l mu 2 4 6.63810879733424 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5