*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O4.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 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 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.4748292251522 (Hartree) NormRD= 0.0015358172486 SCF= 2 Eeigen=-40.6005781195207 (Hartree) NormRD= 0.0005440009064 SCF= 3 Eeigen=-40.5976697822058 (Hartree) NormRD= 0.0005264616716 SCF= 4 Eeigen=-40.5088825012375 (Hartree) NormRD= 0.0001471015758 SCF= 5 Eeigen=-40.4396237490244 (Hartree) NormRD= 0.0000430328001 SCF= 6 Eeigen=-40.3989415744110 (Hartree) NormRD= 0.0000178222692 SCF= 7 Eeigen=-40.3815393449570 (Hartree) NormRD= 0.0000007077705 SCF= 8 Eeigen=-40.3793670049223 (Hartree) NormRD= 0.0000000207770 SCF= 9 Eeigen=-40.3781860118368 (Hartree) NormRD= 0.0000000039221 SCF= 10 Eeigen=-40.3784358865706 (Hartree) NormRD= 0.0000000008547 SCF= 11 Eeigen=-40.3781835315456 (Hartree) NormRD= 0.0000000003606 SCF= 12 Eeigen=-40.3783032486384 (Hartree) NormRD= 0.0000000000533 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7346228974743 n= 2 l= 0 -0.8432579155536 n= 2 l= 1 -0.3056354056457 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.3783032486384 Ekin = 74.1772900436855 EHart = 36.6305236848625 Exc = -7.8068733815748 Eec = -177.5272247697998 Etot = Ekin + EHart + Exc + Eec Etot = -74.5262844228266 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.84333668905209 l mu 0 1 0.36629240039875 l mu 0 2 1.63731230434471 l mu 0 3 3.45374541114845 l mu 0 4 5.78240751708997 l mu 1 0 -0.30956000735033 l mu 1 1 0.55452185593091 l mu 1 2 1.88229655124358 l mu 1 3 3.85788480905473 l mu 1 4 6.42551887546331 l mu 2 0 0.62899818748525 l mu 2 1 1.71197981208852 l mu 2 2 3.31993114418081 l mu 2 3 5.48763397163425 l mu 2 4 8.23990710395817 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5