*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 40 max.ocupied.N 5 total.electron 40.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2862.4269094071233 (Hartree) NormRD=11172.5339088437468 SCF= 2 Eeigen=-2498.9707630926714 (Hartree) NormRD=10555.8623642653674 SCF= 3 Eeigen=-2496.6630323492250 (Hartree) NormRD=10159.0146875403934 SCF= 4 Eeigen=-2504.9524335897936 (Hartree) NormRD=2422.2473794122275 SCF= 5 Eeigen=-2209.2519425967998 (Hartree) NormRD=295.9412458505461 SCF= 6 Eeigen=-2171.7935368753742 (Hartree) NormRD= 24.1578557163804 SCF= 7 Eeigen=-2138.0331035623849 (Hartree) NormRD= 0.9732542801669 SCF= 8 Eeigen=-2152.2983135658683 (Hartree) NormRD= 0.1209406864688 SCF= 9 Eeigen=-2143.2307261002138 (Hartree) NormRD= 0.0207874624210 SCF= 10 Eeigen=-2148.4670283193509 (Hartree) NormRD= 0.0073863476848 SCF= 11 Eeigen=-2145.2965053509647 (Hartree) NormRD= 0.0024640900835 SCF= 12 Eeigen=-2147.1929715318001 (Hartree) NormRD= 0.0008900608380 SCF= 13 Eeigen=-2146.0504775565460 (Hartree) NormRD= 0.0003190063656 SCF= 14 Eeigen=-2146.7374354836243 (Hartree) NormRD= 0.0001156787517 SCF= 15 Eeigen=-2146.3236870155220 (Hartree) NormRD= 0.0000417760545 SCF= 16 Eeigen=-2146.5723881964500 (Hartree) NormRD= 0.0000151436041 SCF= 17 Eeigen=-2146.4225770410721 (Hartree) NormRD= 0.0000055088652 SCF= 18 Eeigen=-2146.5128899194992 (Hartree) NormRD= 0.0000020020661 SCF= 19 Eeigen=-2146.4584326226122 (Hartree) NormRD= 0.0000007278702 SCF= 20 Eeigen=-2146.4912654717823 (Hartree) NormRD= 0.0000002322702 SCF= 21 Eeigen=-2146.4726224974265 (Hartree) NormRD= 0.0000000828234 SCF= 22 Eeigen=-2146.4837715280587 (Hartree) NormRD= 0.0000000313480 SCF= 23 Eeigen=-2146.4768985736332 (Hartree) NormRD= 0.0000000115005 SCF= 24 Eeigen=-2146.4810625117329 (Hartree) NormRD= 0.0000000139731 SCF= 25 Eeigen=-2146.4795581748172 (Hartree) NormRD= 0.0000000024736 SCF= 26 Eeigen=-2146.4790287875226 (Hartree) NormRD= 0.0000000004884 SCF= 27 Eeigen=-2146.4789265643226 (Hartree) NormRD= 0.0000000000867 SCF= 28 Eeigen=-2146.4789246463333 (Hartree) NormRD= 0.0000000000453 SCF= 29 Eeigen=-2146.4789244623262 (Hartree) NormRD= 0.0000000000431 SCF= 30 Eeigen=-2146.4789244540921 (Hartree) NormRD= 0.0000000000430 SCF= 31 Eeigen=-2146.4789244462299 (Hartree) NormRD= 0.0000000000429 SCF= 32 Eeigen=-2146.4789244383865 (Hartree) NormRD= 0.0000000000428 SCF= 33 Eeigen=-2146.4789244305507 (Hartree) NormRD= 0.0000000000428 SCF= 34 Eeigen=-2146.4789244227068 (Hartree) NormRD= 0.0000000000427 SCF= 35 Eeigen=-2146.4789244148619 (Hartree) NormRD= 0.0000000000426 SCF= 36 Eeigen=-2146.4789244070371 (Hartree) NormRD= 0.0000000000425 SCF= 37 Eeigen=-2146.4789243992118 (Hartree) NormRD= 0.0000000000424 SCF= 38 Eeigen=-2146.4789243913788 (Hartree) NormRD= 0.0000000000423 SCF= 39 Eeigen=-2146.4789243835553 (Hartree) NormRD= 0.0000000000422 SCF= 40 Eeigen=-2146.4789243757405 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -653.6661960778551 n= 2 l= 0 -90.5431392415487 n= 2 l= 1 -80.8375475780563 n= 3 l= 0 -14.7327253197887 n= 3 l= 1 -11.5920018708863 n= 3 l= 2 -6.3230299017215 n= 4 l= 0 -1.9122055030857 n= 4 l= 1 -1.1139835611867 n= 4 l= 2 -0.0598358286666 n= 5 l= 0 -0.0796116779300 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2146.4789243757405 Ekin = 3698.8519481401258 EHart = 1485.4702939137660 Exc = -110.1771073424689 Eec = -8670.2390170877170 Etot = Ekin + EHart + Exc + Eec Etot = -3596.0938823762940 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.91024727850463 l mu 0 1 -0.08140765333483 l mu 0 2 0.59766438041071 l mu 0 3 1.66273679343705 l mu 0 4 3.07129369090385 l mu 1 0 -1.11081579824818 l mu 1 1 0.08838772742357 l mu 1 2 0.81322603175714 l mu 1 3 1.92680371736957 l mu 1 4 3.38434942077171 l mu 2 0 -0.05808298288727 l mu 2 1 0.42472296242472 l mu 2 2 1.24955357606861 l mu 2 3 2.41289867025244 l mu 2 4 3.89623670438061 l mu 3 0 0.45008279857216 l mu 3 1 1.05342521527125 l mu 3 2 1.89853914914112 l mu 3 3 3.05387380190609 l mu 3 4 4.53211461241369 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5