*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 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 1.80000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-814.0279816492279 (Hartree) NormRD= 0.0349258829874 SCF= 2 Eeigen=-812.9455170143290 (Hartree) NormRD= 0.0216492369010 SCF= 3 Eeigen=-812.9269141931384 (Hartree) NormRD= 0.0213230726241 SCF= 4 Eeigen=-811.6987617395747 (Hartree) NormRD= 0.0072303811210 SCF= 5 Eeigen=-810.7592148314563 (Hartree) NormRD= 0.0030801933883 SCF= 6 Eeigen=-810.3753751988318 (Hartree) NormRD= 0.0009933189829 SCF= 7 Eeigen=-810.5471712666941 (Hartree) NormRD= 0.0000621705480 SCF= 8 Eeigen=-810.3229147266517 (Hartree) NormRD= 0.0001062567847 SCF= 9 Eeigen=-810.4265339481815 (Hartree) NormRD= 0.0000046145770 SCF= 10 Eeigen=-810.4460884360445 (Hartree) NormRD= 0.0000005985721 SCF= 11 Eeigen=-810.4496430434734 (Hartree) NormRD= 0.0000002320483 SCF= 12 Eeigen=-810.4513050390774 (Hartree) NormRD= 0.0000000515471 SCF= 13 Eeigen=-810.4500980969714 (Hartree) NormRD= 0.0000000108119 SCF= 14 Eeigen=-810.4520317206127 (Hartree) NormRD= 0.0000000070692 SCF= 15 Eeigen=-810.4494548477472 (Hartree) NormRD= 0.0000000156468 SCF= 16 Eeigen=-810.4506512020229 (Hartree) NormRD= 0.0000000008746 SCF= 17 Eeigen=-810.4509492702906 (Hartree) NormRD= 0.0000000000366 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -275.7739973753116 n= 2 l= 0 -32.4421535670382 n= 2 l= 1 -28.2154480351325 n= 3 l= 0 -3.6890608518798 n= 3 l= 1 -2.4355430777507 n= 3 l= 2 -0.3514717694410 n= 4 l= 0 -0.2226935921287 n= 4 l= 1 -0.0515830263165 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -810.4509492702906 Ekin = 1375.4629022544179 EHart = 588.8711640215960 Exc = -56.4653240276507 Eec = -3288.9036907836116 Etot = Ekin + EHart + Exc + Eec Etot = -1381.0349485352483 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22219423508674 l mu 0 1 0.16838959003535 l mu 0 2 0.70589846635780 l mu 0 3 1.43191520320791 l mu 0 4 2.28680415564055 l mu 1 0 -2.42901466637982 l mu 1 1 -0.03846668810882 l mu 1 2 0.31695933946439 l mu 1 3 0.90728907649241 l mu 1 4 1.72502692324273 l mu 2 0 -0.34397327972187 l mu 2 1 0.16431883716541 l mu 2 2 0.59567565633309 l mu 2 3 1.26725017668207 l mu 2 4 2.17348454402787 l mu 3 0 0.32125452023799 l mu 3 1 0.79626709572682 l mu 3 2 1.46233560940683 l mu 3 3 2.32417086994201 l mu 3 4 3.36684127239648 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5