*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 8000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.25000 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 10.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-747.3030991326851 (Hartree) NormRD= 0.0340672857357 SCF= 2 Eeigen=-746.3352646482285 (Hartree) NormRD= 0.0218789498313 SCF= 3 Eeigen=-746.3098939049462 (Hartree) NormRD= 0.0214643323611 SCF= 4 Eeigen=-744.9700168028875 (Hartree) NormRD= 0.0084004397309 SCF= 5 Eeigen=-743.5497937177475 (Hartree) NormRD= 0.0030627804541 SCF= 6 Eeigen=-742.6130545058054 (Hartree) NormRD= 0.0015992954551 SCF= 7 Eeigen=-742.2688424931584 (Hartree) NormRD= 0.0000662389760 SCF= 8 Eeigen=-742.0675353091747 (Hartree) NormRD= 0.0000347317141 SCF= 9 Eeigen=-742.2367084348133 (Hartree) NormRD= 0.0000626111314 SCF= 10 Eeigen=-742.1521023087795 (Hartree) NormRD= 0.0000018169262 SCF= 11 Eeigen=-742.1371204041435 (Hartree) NormRD= 0.0000000448648 SCF= 12 Eeigen=-742.1347337951117 (Hartree) NormRD= 0.0000000073468 SCF= 13 Eeigen=-742.1345664155524 (Hartree) NormRD= 0.0000000015029 SCF= 14 Eeigen=-742.1341362681225 (Hartree) NormRD= 0.0000000003807 SCF= 15 Eeigen=-742.1340704168921 (Hartree) NormRD= 0.0000000000707 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.2973107300408 n= 2 l= 0 -29.5506196472885 n= 2 l= 1 -25.5371608467262 n= 3 l= 0 -3.3234548755938 n= 3 l= 1 -2.1591958794491 n= 3 l= 2 -0.2532288161809 n= 4 l= 0 -0.1446329954065 n= 4 l= 1 0.0508463384978 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -742.1340704168921 Ekin = 1257.3040883001665 EHart = 536.8311735122548 Exc = -52.9279763201080 Eec = -3003.0393982701526 Etot = Ekin + EHart + Exc + Eec Etot = -1261.8321127778393 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.14395613401083 l mu 0 1 0.56839208260294 l mu 0 2 1.60095543793726 l mu 0 3 2.81548077455493 l mu 0 4 4.35075289357485 l mu 1 0 -2.15330930254884 l mu 1 1 0.08115600093986 l mu 1 2 0.85838716058348 l mu 1 3 2.09529365951986 l mu 1 4 3.70930313968754 l mu 2 0 -0.24664955094484 l mu 2 1 0.39500446925134 l mu 2 2 1.31264531295909 l mu 2 3 2.70576588027253 l mu 2 4 4.51683004194070 l mu 3 0 0.62819926216952 l mu 3 1 1.55018871806297 l mu 3 2 2.83339314366805 l mu 3 3 4.39808066298025 l mu 3 4 6.25111696237364 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5