*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ho7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 67 max.ocupied.N 6 total.electron 67.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8917.9207277234345 (Hartree) NormRD=108677.6914242002531 SCF= 2 Eeigen=-8492.6883869338253 (Hartree) NormRD=102687.3480843580328 SCF= 3 Eeigen=-8487.6911928906175 (Hartree) NormRD=98742.1807657081517 SCF= 4 Eeigen=-8634.2819723595567 (Hartree) NormRD=33231.4202051458415 SCF= 5 Eeigen=-8000.4885966244692 (Hartree) NormRD=10371.3710967207553 SCF= 6 Eeigen=-7792.3349665801616 (Hartree) NormRD=3512.6178610767015 SCF= 7 Eeigen=-7752.6268564722277 (Hartree) NormRD=1193.8625619999855 SCF= 8 Eeigen=-7752.9864571190337 (Hartree) NormRD=409.1537506320406 SCF= 9 Eeigen=-7749.5030855060686 (Hartree) NormRD=141.6999869944579 SCF= 10 Eeigen=-7748.2767123498352 (Hartree) NormRD= 49.4250653574155 SCF= 11 Eeigen=-7746.2895928451653 (Hartree) NormRD= 17.3337467420779 SCF= 12 Eeigen=-7745.4096030965302 (Hartree) NormRD= 6.1025789514959 SCF= 13 Eeigen=-7744.4176892702717 (Hartree) NormRD= 2.1543646468959 SCF= 14 Eeigen=-7744.0227613195539 (Hartree) NormRD= 0.7622603028026 SCF= 15 Eeigen=-7743.5909591193613 (Hartree) NormRD= 0.2701065289014 SCF= 16 Eeigen=-7743.4440653387110 (Hartree) NormRD= 0.0958569289664 SCF= 17 Eeigen=-7743.2670298052717 (Hartree) NormRD= 0.0340422217546 SCF= 18 Eeigen=-7743.2190930771094 (Hartree) NormRD= 0.0121208565511 SCF= 19 Eeigen=-7743.1482322093179 (Hartree) NormRD= 0.0043100495647 SCF= 20 Eeigen=-7743.1350554364208 (Hartree) NormRD= 0.0015343103642 SCF= 21 Eeigen=-7743.1065251064774 (Hartree) NormRD= 0.0005459849173 SCF= 22 Eeigen=-7743.1039837406470 (Hartree) NormRD= 0.0001945314663 SCF= 23 Eeigen=-7743.0923520936421 (Hartree) NormRD= 0.0000692461058 SCF= 24 Eeigen=-7743.0925694954558 (Hartree) NormRD= 0.0000246889020 SCF= 25 Eeigen=-7743.0877239317751 (Hartree) NormRD= 0.0000087883709 SCF= 26 Eeigen=-7743.0883618016605 (Hartree) NormRD= 0.0000031354002 SCF= 27 Eeigen=-7743.0862914564796 (Hartree) NormRD= 0.0000011157956 SCF= 28 Eeigen=-7743.0867941353245 (Hartree) NormRD= 0.0000003983721 SCF= 29 Eeigen=-7743.0858858674828 (Hartree) NormRD= 0.0000001416955 SCF= 30 Eeigen=-7743.0861995256410 (Hartree) NormRD= 0.0000000506395 SCF= 31 Eeigen=-7743.0857909885917 (Hartree) NormRD= 0.0000000179978 SCF= 32 Eeigen=-7743.0859684045763 (Hartree) NormRD= 0.0000000064414 SCF= 33 Eeigen=-7743.0857805781197 (Hartree) NormRD= 0.0000000022870 SCF= 34 Eeigen=-7743.0858758540699 (Hartree) NormRD= 0.0000000008203 SCF= 35 Eeigen=-7743.0857879253253 (Hartree) NormRD= 0.0000000002909 SCF= 36 Eeigen=-7743.0858286325956 (Hartree) NormRD= 0.0000000001305 SCF= 37 Eeigen=-7743.0858225877055 (Hartree) NormRD= 0.0000000001064 SCF= 38 Eeigen=-7743.0858220858136 (Hartree) NormRD= 0.0000000001037 SCF= 39 Eeigen=-7743.0858220348227 (Hartree) NormRD= 0.0000000001035 SCF= 40 Eeigen=-7743.0858219965439 (Hartree) NormRD= 0.0000000001032 SCF= 41 Eeigen=-7743.0858219583979 (Hartree) NormRD= 0.0000000001030 SCF= 42 Eeigen=-7743.0858219204065 (Hartree) NormRD= 0.0000000001028 SCF= 43 Eeigen=-7743.0858218825306 (Hartree) NormRD= 0.0000000001026 SCF= 44 Eeigen=-7743.0858218447784 (Hartree) NormRD= 0.0000000001024 SCF= 45 Eeigen=-7743.0858218072108 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2028.8957087272302 n= 2 l= 0 -339.6908992564635 n= 2 l= 1 -302.0433205401196 n= 3 l= 0 -75.8152831593288 n= 3 l= 1 -64.3349275509395 n= 3 l= 2 -49.1251835677459 n= 4 l= 0 -14.9028336112450 n= 4 l= 1 -11.1161498773250 n= 4 l= 2 -5.8249312868592 n= 4 l= 3 -0.0624227829789 n= 5 l= 0 -1.8016399311739 n= 5 l= 1 -0.9208466588899 n= 6 l= 0 -0.0969127569318 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7743.0858218072108 Ekin = 13644.7116009262663 EHart = 4941.1762754852280 Exc = -262.8714933159965 Eec = -30921.2975683585428 Etot = Ekin + EHart + Exc + Eec Etot = -12598.2811852630457 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.80042728091226 l mu 0 1 -0.09994941827044 l mu 0 2 0.37650752984580 l mu 0 3 1.12740095980619 l mu 0 4 2.13315910656663 l mu 1 0 -0.91880080976784 l mu 1 1 0.04840318943361 l mu 1 2 0.56958617026986 l mu 1 3 1.37584906877352 l mu 1 4 2.43673121909697 l mu 2 0 0.00229131797188 l mu 2 1 0.33809095391818 l mu 2 2 0.95214462594895 l mu 2 3 1.82066997955210 l mu 2 4 2.92382684670378 l mu 3 0 -0.04677993325367 l mu 3 1 0.34558169600646 l mu 3 2 0.88785788506366 l mu 3 3 1.67711263932515 l mu 3 4 2.73814434241544 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5