*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 6000 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.60000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.90000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.30000 pcc.ratio.origin 3.00000 <<< 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-683.9340630131593 (Hartree) NormRD= 0.0357881657686 SCF= 2 Eeigen=-683.0708953925478 (Hartree) NormRD= 0.0232924304018 SCF= 3 Eeigen=-683.0421163582422 (Hartree) NormRD= 0.0229321322987 SCF= 4 Eeigen=-681.1957612750008 (Hartree) NormRD= 0.0068383825508 SCF= 5 Eeigen=-679.6780087357772 (Hartree) NormRD= 0.0027519973856 SCF= 6 Eeigen=-678.6466209184756 (Hartree) NormRD= 0.0013082270598 SCF= 7 Eeigen=-678.4206403240329 (Hartree) NormRD= 0.0001422671854 SCF= 8 Eeigen=-678.0840627813409 (Hartree) NormRD= 0.0001168273324 SCF= 9 Eeigen=-678.4002508768166 (Hartree) NormRD= 0.0001817752372 SCF= 10 Eeigen=-678.2426877139882 (Hartree) NormRD= 0.0000029909591 SCF= 11 Eeigen=-678.2218858457098 (Hartree) NormRD= 0.0000000423697 SCF= 12 Eeigen=-678.2193087249145 (Hartree) NormRD= 0.0000000019619 SCF= 13 Eeigen=-678.2191875876204 (Hartree) NormRD= 0.0000000013568 SCF= 14 Eeigen=-678.2184046062081 (Hartree) NormRD= 0.0000000003725 SCF= 15 Eeigen=-678.2188459439034 (Hartree) NormRD= 0.0000000004629 SCF= 16 Eeigen=-678.2186145726045 (Hartree) NormRD= 0.0000000000259 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -233.7945435686469 n= 2 l= 0 -26.8305267502445 n= 2 l= 1 -23.0266460006150 n= 3 l= 0 -3.0075143691975 n= 3 l= 1 -1.9325598321250 n= 3 l= 2 -0.1933962341519 n= 4 l= 0 -0.1156145146136 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -678.2186145726045 Ekin = 1144.9219313301589 EHart = 487.4529210422447 Exc = -49.4996860987282 Eec = -2732.5306606450781 Etot = Ekin + EHart + Exc + Eec Etot = -1149.6554943714027 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.11454982546988 l mu 0 1 0.61212806273033 l mu 0 2 1.68344110332821 l mu 0 3 2.93284934770387 l mu 0 4 4.45703885807024 l mu 1 0 -1.92493462491532 l mu 1 1 0.07934733283694 l mu 1 2 0.84160304364062 l mu 1 3 2.06526068779361 l mu 1 4 3.69776036331205 l mu 2 0 -0.18581979956975 l mu 2 1 0.40985912717123 l mu 2 2 1.31904098119639 l mu 2 3 2.69379833925401 l mu 2 4 4.49803357014705 l mu 3 0 0.63395158962707 l mu 3 1 1.56076412753445 l mu 3 2 2.87062526186351 l mu 3 3 4.51010325131282 l mu 3 4 6.43360612446896 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5