*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N6.0 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 2.079 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 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0564501409837 (Hartree) NormRD= 0.0005922748569 SCF= 2 Eeigen=-30.1879424465487 (Hartree) NormRD= 0.0000552019910 SCF= 3 Eeigen=-30.1876568226077 (Hartree) NormRD= 0.0000545371153 SCF= 4 Eeigen=-30.1641467950222 (Hartree) NormRD= 0.0000152831912 SCF= 5 Eeigen=-30.1549876489941 (Hartree) NormRD= 0.0000019568405 SCF= 6 Eeigen=-30.1523761785842 (Hartree) NormRD= 0.0000001200066 SCF= 7 Eeigen=-30.1512381324612 (Hartree) NormRD= 0.0000000058996 SCF= 8 Eeigen=-30.1511705242188 (Hartree) NormRD= 0.0000000002436 SCF= 9 Eeigen=-30.1510505555534 (Hartree) NormRD= 0.0000000000490 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -14.0174711986532 n= 2 l= 0 -0.6702690769824 n= 2 l= 1 -0.2585233347607 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -30.1510505555534 Ekin = 53.6997980605290 EHart = 25.8772144574114 Exc = -6.1503202269921 Eec = -127.5034581551627 Etot = Ekin + EHart + Exc + Eec Etot = -54.0767658642144 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.67045276106447 l mu 0 1 0.14969344363599 l mu 0 2 0.83061795260813 l mu 0 3 1.84005981494330 l mu 0 4 3.13465970630106 l mu 1 0 -0.26142241031566 l mu 1 1 0.26429777913747 l mu 1 2 0.95650053109064 l mu 1 3 1.98965840413765 l mu 1 4 3.35624524593352 l mu 2 0 0.33671516617211 l mu 2 1 0.92864828785332 l mu 2 2 1.81494674786004 l mu 2 3 3.00781773479852 l mu 2 4 4.50949574383166 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5