*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cle_TM7.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 6400 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.50000 local.origin.ratio 4.00000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.05000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-264.8409278105609 (Hartree) NormRD= 0.0020766491452 SCF= 2 Eeigen=-264.6211544831084 (Hartree) NormRD= 0.0004446912937 SCF= 3 Eeigen=-264.6213561944597 (Hartree) NormRD= 0.0004431341115 SCF= 4 Eeigen=-264.6778805682415 (Hartree) NormRD= 0.0001137212821 SCF= 5 Eeigen=-264.7000651237406 (Hartree) NormRD= 0.0000188551445 SCF= 6 Eeigen=-264.7026146700466 (Hartree) NormRD= 0.0000024334703 SCF= 7 Eeigen=-264.7008337396591 (Hartree) NormRD= 0.0000002358209 SCF= 8 Eeigen=-264.7002647476203 (Hartree) NormRD= 0.0000000141084 SCF= 9 Eeigen=-264.6999436186950 (Hartree) NormRD= 0.0000000005406 SCF= 10 Eeigen=-264.6999435902731 (Hartree) NormRD= 0.0000000000213 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.4551937270356 n= 2 l= 0 -9.1994090290894 n= 2 l= 1 -7.0466232808501 n= 3 l= 0 -0.7532579832638 n= 3 l= 1 -0.3208964852790 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -264.6999435902731 Ekin = 457.1275099625886 EHart = 203.0311180734246 Exc = -26.6434005373612 Eec = -1092.6660953758064 Etot = Ekin + EHart + Exc + Eec Etot = -459.1508678771544 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.75156228005721 l mu 0 1 0.05302145321729 l mu 0 2 0.48480477325067 l mu 0 3 1.15734710469074 l mu 0 4 2.04042689482576 l mu 1 0 -0.31871284293914 l mu 1 1 0.15246216415362 l mu 1 2 0.61633381808340 l mu 1 3 1.30919504101016 l mu 1 4 2.21052635952870 l mu 2 0 0.17120002026643 l mu 2 1 0.49085668417204 l mu 2 2 1.02611334653221 l mu 2 3 1.78498529035373 l mu 2 4 2.76247037391888 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5