*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co4.0R Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 1.792 grid.num 9000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.00000 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=-823.6202140747014 (Hartree) NormRD= 5.4659900826298 SCF= 2 Eeigen=-822.5021528252181 (Hartree) NormRD= 5.1643374497751 SCF= 3 Eeigen=-822.1088641145184 (Hartree) NormRD= 4.9624836532817 SCF= 4 Eeigen=-818.0465563124781 (Hartree) NormRD= 3.3525790045339 SCF= 5 Eeigen=-865.6983125755521 (Hartree) NormRD= 10.0633889192727 SCF= 6 Eeigen=-845.3340322999715 (Hartree) NormRD= 2.8318092786514 SCF= 7 Eeigen=-824.3984593460353 (Hartree) NormRD= 0.3641050199753 SCF= 8 Eeigen=-814.6817204391684 (Hartree) NormRD= 0.0727327154743 SCF= 9 Eeigen=-811.6921366703702 (Hartree) NormRD= 0.0353891644787 SCF= 10 Eeigen=-811.1307347606648 (Hartree) NormRD= 0.0011114581193 SCF= 11 Eeigen=-810.4638198417460 (Hartree) NormRD= 0.0004675831463 SCF= 12 Eeigen=-811.0373153641232 (Hartree) NormRD= 0.0007588088739 SCF= 13 Eeigen=-810.7384766873702 (Hartree) NormRD= 0.0000120889652 SCF= 14 Eeigen=-810.6993380616213 (Hartree) NormRD= 0.0000002011671 SCF= 15 Eeigen=-810.6943666511753 (Hartree) NormRD= 0.0000000302204 SCF= 16 Eeigen=-810.6934784387182 (Hartree) NormRD= 0.0000000110011 SCF= 17 Eeigen=-810.6927098618686 (Hartree) NormRD= 0.0000000018817 SCF= 18 Eeigen=-810.6926449410670 (Hartree) NormRD= 0.0000000002212 SCF= 19 Eeigen=-810.6923486708185 (Hartree) NormRD= 0.0000000001038 SCF= 20 Eeigen=-810.6924081425423 (Hartree) NormRD= 0.0000000000276 SCF= 21 Eeigen=-810.6924110868707 (Hartree) NormRD= 0.0000000000250 SCF= 22 Eeigen=-810.6924112387329 (Hartree) NormRD= 0.0000000000249 SCF= 23 Eeigen=-810.6924113901343 (Hartree) NormRD= 0.0000000000247 SCF= 24 Eeigen=-810.6924115410748 (Hartree) NormRD= 0.0000000000246 SCF= 25 Eeigen=-810.6924116915551 (Hartree) NormRD= 0.0000000000245 SCF= 26 Eeigen=-810.6924118415809 (Hartree) NormRD= 0.0000000000243 SCF= 27 Eeigen=-810.6924119911499 (Hartree) NormRD= 0.0000000000242 SCF= 28 Eeigen=-810.6924121402607 (Hartree) NormRD= 0.0000000000241 SCF= 29 Eeigen=-810.6924122889207 (Hartree) NormRD= 0.0000000000240 SCF= 30 Eeigen=-810.6924124371267 (Hartree) NormRD= 0.0000000000238 SCF= 31 Eeigen=-810.6924125848818 (Hartree) NormRD= 0.0000000000237 SCF= 32 Eeigen=-810.6924127321792 (Hartree) NormRD= 0.0000000000236 SCF= 33 Eeigen=-810.6924128790359 (Hartree) NormRD= 0.0000000000235 SCF= 34 Eeigen=-810.6924130254441 (Hartree) NormRD= 0.0000000000234 SCF= 35 Eeigen=-810.6924131714119 (Hartree) NormRD= 0.0000000000232 SCF= 36 Eeigen=-810.6924133169243 (Hartree) NormRD= 0.0000000000231 SCF= 37 Eeigen=-810.6924134619989 (Hartree) NormRD= 0.0000000000230 SCF= 38 Eeigen=-810.6924136066405 (Hartree) NormRD= 0.0000000000229 SCF= 39 Eeigen=-810.6924137508290 (Hartree) NormRD= 0.0000000000228 SCF= 40 Eeigen=-810.6924138945759 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -277.9219985048430 n= 2 l= 0 -32.7425748954105 n= 2 l= 1 -28.0858485437418 n= 3 l= 0 -3.5427315579528 n= 3 l= 1 -2.2221710755713 n= 3 l= 2 -0.1188415332422 n= 4 l= 0 0.0561714158895 n= 4 l= 1 0.3460330545218 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -810.6924138945759 Ekin = 1406.4678691069091 EHart = 598.0328068899299 Exc = -57.1728744377101 Eec = -3337.5425797183079 Etot = Ekin + EHart + Exc + Eec Etot = -1390.2147781591791 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 0.05775201173035 l mu 0 1 1.53416130990076 l mu 0 2 3.42029093689026 l mu 0 3 5.67514697843570 l mu 0 4 8.69200806100990 l mu 1 0 -2.21764599936492 l mu 1 1 0.35016042367380 l mu 1 2 1.94233269899570 l mu 1 3 4.40162724327718 l mu 1 4 7.62583886878368 l mu 2 0 -0.11268985039014 l mu 2 1 0.91650853775372 l mu 2 2 2.70533654942767 l mu 2 3 5.37173725721862 l mu 2 4 8.85710430905160 l mu 3 0 1.27910939983436 l mu 3 1 3.07776467041100 l mu 3 2 5.54679962691897 l mu 3 3 8.60478143815996 l mu 3 4 12.33130438363182 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5