*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe4.5 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 1.872 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 4.50000 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=-747.2333013268735 (Hartree) NormRD= 0.0503803902605 SCF= 2 Eeigen=-746.2626953569105 (Hartree) NormRD= 0.0342880334556 SCF= 3 Eeigen=-746.2225786374732 (Hartree) NormRD= 0.0337150815813 SCF= 4 Eeigen=-743.8423869841777 (Hartree) NormRD= 0.0100694332089 SCF= 5 Eeigen=-741.8498262120369 (Hartree) NormRD= 0.0045406672161 SCF= 6 Eeigen=-740.2740174569035 (Hartree) NormRD= 0.0020944018636 SCF= 7 Eeigen=-739.9357126142720 (Hartree) NormRD= 0.0003725054909 SCF= 8 Eeigen=-739.3340436141352 (Hartree) NormRD= 0.0004187836807 SCF= 9 Eeigen=-739.6039997369404 (Hartree) NormRD= 0.0000021818362 SCF= 10 Eeigen=-739.5822428264693 (Hartree) NormRD= 0.0000001662149 SCF= 11 Eeigen=-739.5797783586250 (Hartree) NormRD= 0.0000000609923 SCF= 12 Eeigen=-739.5764824422267 (Hartree) NormRD= 0.0000000080692 SCF= 13 Eeigen=-739.5751335771396 (Hartree) NormRD= 0.0000000005467 SCF= 14 Eeigen=-739.5750259328391 (Hartree) NormRD= 0.0000000000997 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.1905208043229 n= 2 l= 0 -29.4515906140835 n= 2 l= 1 -25.4376358768218 n= 3 l= 0 -3.2301108011264 n= 3 l= 1 -2.0665392866861 n= 3 l= 2 -0.1648502847388 n= 4 l= 0 -0.0275444000843 n= 4 l= 1 0.2111155957911 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -739.5750259328391 Ekin = 1258.0116908728678 EHart = 539.2018434870462 Exc = -53.0361931677631 Eec = -3005.7873571830828 Etot = Ekin + EHart + Exc + Eec Etot = -1261.6100159909320 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.02648893116542 l mu 0 1 1.08974133425316 l mu 0 2 2.51895495741349 l mu 0 3 4.30827437042686 l mu 0 4 6.66643251659681 l mu 1 0 -2.06072848136689 l mu 1 1 0.26040347159501 l mu 1 2 1.54943134028442 l mu 1 3 3.47663090551332 l mu 1 4 5.93617411969855 l mu 2 0 -0.15832996137030 l mu 2 1 0.70792773869462 l mu 2 2 2.22444863026119 l mu 2 3 4.44162788054854 l mu 2 4 7.17019847235155 l mu 3 0 0.98722439746800 l mu 3 1 2.41675725924864 l mu 3 2 4.29429062736376 l mu 3 3 6.57650221287310 l mu 3 4 9.53857362126155 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5