*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As5.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 7000 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 0.50000 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 2.10000 local.origin.ratio 2.50000 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 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1403.0914621287520 (Hartree) NormRD= 23.1952665552147 SCF= 2 Eeigen=-1363.7692388264031 (Hartree) NormRD= 36.7932004060890 SCF= 3 Eeigen=-1363.6392450214976 (Hartree) NormRD= 36.6892910297506 SCF= 4 Eeigen=-1341.5148979230653 (Hartree) NormRD= 5.6670974517694 SCF= 5 Eeigen=-1327.7715027832844 (Hartree) NormRD= 1.7986779362818 SCF= 6 Eeigen=-1304.1252912591606 (Hartree) NormRD= 4.6167060702611 SCF= 7 Eeigen=-1302.6185146226278 (Hartree) NormRD= 3.2684319890361 SCF= 8 Eeigen=-1298.5768421799455 (Hartree) NormRD= 0.6915244089613 SCF= 9 Eeigen=-1297.3494117244202 (Hartree) NormRD= 0.1371654470432 SCF= 10 Eeigen=-1296.6823346747940 (Hartree) NormRD= 0.0275001763899 SCF= 11 Eeigen=-1296.4099331527634 (Hartree) NormRD= 0.0056255976450 SCF= 12 Eeigen=-1296.2828316437190 (Hartree) NormRD= 0.0011709521613 SCF= 13 Eeigen=-1296.2270742962762 (Hartree) NormRD= 0.0002485592862 SCF= 14 Eeigen=-1296.2016977088495 (Hartree) NormRD= 0.0000537525607 SCF= 15 Eeigen=-1296.1902457125070 (Hartree) NormRD= 0.0000118371406 SCF= 16 Eeigen=-1296.1850175773250 (Hartree) NormRD= 0.0000026510158 SCF= 17 Eeigen=-1296.1826224826352 (Hartree) NormRD= 0.0000006029061 SCF= 18 Eeigen=-1296.1815173033513 (Hartree) NormRD= 0.0000001389996 SCF= 19 Eeigen=-1296.1810045168450 (Hartree) NormRD= 0.0000000324296 SCF= 20 Eeigen=-1296.1807651484203 (Hartree) NormRD= 0.0000000076436 SCF= 21 Eeigen=-1296.1806527985464 (Hartree) NormRD= 0.0000000018171 SCF= 22 Eeigen=-1296.1805997870006 (Hartree) NormRD= 0.0000000004351 SCF= 23 Eeigen=-1296.1805746523728 (Hartree) NormRD= 0.0000000001048 SCF= 24 Eeigen=-1296.1805694436409 (Hartree) NormRD= 0.0000000000636 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -423.4045561919628 n= 2 l= 0 -53.0652897883238 n= 2 l= 1 -47.5104618620044 n= 3 l= 0 -6.6634271271790 n= 3 l= 1 -4.8057352725181 n= 3 l= 2 -1.4641795588771 n= 4 l= 0 -0.4730760940757 n= 4 l= 1 -0.1429642148843 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1296.1805694436409 Ekin = 2224.6145593002425 EHart = 964.1549344188438 Exc = -79.7785081112314 Eec = -5343.4285328883852 Etot = Ekin + EHart + Exc + Eec Etot = -2234.4375472805305 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.47219932183557 l mu 0 1 0.31782301010607 l mu 0 2 1.31870241815014 l mu 0 3 2.63502303490103 l mu 0 4 4.18332220941830 l mu 1 0 -0.14133867255046 l mu 1 1 0.52797121509124 l mu 1 2 1.59402506243456 l mu 1 3 3.03318372760416 l mu 1 4 4.79311305476067 l mu 2 0 0.25950343071010 l mu 2 1 0.95985881375150 l mu 2 2 2.14170031903072 l mu 2 3 3.75945523013005 l mu 2 4 5.74917880439408 l mu 3 0 0.62203403698399 l mu 3 1 1.50249855417639 l mu 3 2 2.79316644453549 l mu 3 3 4.52409422528127 l mu 3 4 6.66841868903026 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5