*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr5.0 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 1.946 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 5.00000 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=-2862.4131769386972 (Hartree) NormRD=11172.6945220618491 SCF= 2 Eeigen=-2498.9333229034855 (Hartree) NormRD=10556.0195493753017 SCF= 3 Eeigen=-2496.6252381014215 (Hartree) NormRD=10159.1505687972967 SCF= 4 Eeigen=-2504.9071263107535 (Hartree) NormRD=2422.0984632408727 SCF= 5 Eeigen=-2209.0644431109695 (Hartree) NormRD=296.2215609482834 SCF= 6 Eeigen=-2169.7995666804441 (Hartree) NormRD= 24.1685708116394 SCF= 7 Eeigen=-2134.7184444656887 (Hartree) NormRD= 0.9758513705770 SCF= 8 Eeigen=-2148.0752097305199 (Hartree) NormRD= 0.1173080129899 SCF= 9 Eeigen=-2139.6570771719198 (Hartree) NormRD= 0.0183054009297 SCF= 10 Eeigen=-2144.1240893944459 (Hartree) NormRD= 0.0057898429152 SCF= 11 Eeigen=-2141.5936314601249 (Hartree) NormRD= 0.0016731292906 SCF= 12 Eeigen=-2142.9947614439438 (Hartree) NormRD= 0.0005235669934 SCF= 13 Eeigen=-2142.2121611285793 (Hartree) NormRD= 0.0001611064755 SCF= 14 Eeigen=-2142.6478913279316 (Hartree) NormRD= 0.0000502437616 SCF= 15 Eeigen=-2142.4045750333826 (Hartree) NormRD= 0.0000156523673 SCF= 16 Eeigen=-2142.5402826677473 (Hartree) NormRD= 0.0000048785323 SCF= 17 Eeigen=-2142.4644768742992 (Hartree) NormRD= 0.0000015212799 SCF= 18 Eeigen=-2142.5068201944900 (Hartree) NormRD= 0.0000004745910 SCF= 19 Eeigen=-2142.4831673081430 (Hartree) NormRD= 0.0000001703477 SCF= 20 Eeigen=-2142.4975139650774 (Hartree) NormRD= 0.0000000570193 SCF= 21 Eeigen=-2142.4893163000529 (Hartree) NormRD= 0.0000000176085 SCF= 22 Eeigen=-2142.4939025837853 (Hartree) NormRD= 0.0000000104559 SCF= 23 Eeigen=-2142.4903800132524 (Hartree) NormRD= 0.0000000037670 SCF= 24 Eeigen=-2142.4923509114633 (Hartree) NormRD= 0.0000000010385 SCF= 25 Eeigen=-2142.4912500719593 (Hartree) NormRD= 0.0000000003251 SCF= 26 Eeigen=-2142.4918645080052 (Hartree) NormRD= 0.0000000001001 SCF= 27 Eeigen=-2142.4917529356167 (Hartree) NormRD= 0.0000000000244 SCF= 28 Eeigen=-2142.4917474237077 (Hartree) NormRD= 0.0000000000220 SCF= 29 Eeigen=-2142.4917472227676 (Hartree) NormRD= 0.0000000000219 SCF= 30 Eeigen=-2142.4917470222163 (Hartree) NormRD= 0.0000000000218 SCF= 31 Eeigen=-2142.4917468220574 (Hartree) NormRD= 0.0000000000217 SCF= 32 Eeigen=-2142.4917466222887 (Hartree) NormRD= 0.0000000000216 SCF= 33 Eeigen=-2142.4917464229156 (Hartree) NormRD= 0.0000000000215 SCF= 34 Eeigen=-2142.4917462239196 (Hartree) NormRD= 0.0000000000215 SCF= 35 Eeigen=-2142.4917460253087 (Hartree) NormRD= 0.0000000000214 SCF= 36 Eeigen=-2142.4917458270947 (Hartree) NormRD= 0.0000000000213 SCF= 37 Eeigen=-2142.4917456292496 (Hartree) NormRD= 0.0000000000212 SCF= 38 Eeigen=-2142.4917454318161 (Hartree) NormRD= 0.0000000000211 SCF= 39 Eeigen=-2142.4917452347722 (Hartree) NormRD= 0.0000000000210 SCF= 40 Eeigen=-2142.4917450380772 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -653.5568323989828 n= 2 l= 0 -90.4386858914398 n= 2 l= 1 -80.7332850104738 n= 3 l= 0 -14.6316605442428 n= 3 l= 1 -11.4906844630231 n= 3 l= 2 -6.2222001374600 n= 4 l= 0 -1.8223180455313 n= 4 l= 1 -1.0278062957411 n= 4 l= 2 0.0246994494166 n= 5 l= 0 0.0452529067556 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2142.4917450380772 Ekin = 3699.6648839962331 EHart = 1489.2548452715566 Exc = -110.3001074898068 Eec = -8674.4746011099105 Etot = Ekin + EHart + Exc + Eec Etot = -3595.8549793319276 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.82039661129126 l mu 0 1 0.04263771845550 l mu 0 2 1.11553252242063 l mu 0 3 2.74242659928405 l mu 0 4 4.80926096909658 l mu 1 0 -1.02472205200029 l mu 1 1 0.26372456632801 l mu 1 2 1.41405043225680 l mu 1 3 3.10776747797459 l mu 1 4 5.26973938372751 l mu 2 0 0.02681135952277 l mu 2 1 0.73515976691242 l mu 2 2 1.98679592117992 l mu 2 3 3.71988182284626 l mu 2 4 5.90989278272656 l mu 3 0 0.66351058895564 l mu 3 1 1.51320598658723 l mu 3 2 2.75536978194924 l mu 3 3 4.47423047491740 l mu 3 4 6.68130267529782 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5