*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 46 max.ocupied.N 5 total.electron 46.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF 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 7.50000 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=-4213.5185332317378 (Hartree) NormRD=19820.0550447006208 SCF= 2 Eeigen=-3530.2808224373875 (Hartree) NormRD=18752.6879981431375 SCF= 3 Eeigen=-3471.8334602997693 (Hartree) NormRD=18639.8895877338182 SCF= 4 Eeigen=-3521.5442309878949 (Hartree) NormRD=6359.4864964170738 SCF= 5 Eeigen=-3293.7102586472788 (Hartree) NormRD=2032.9492571756300 SCF= 6 Eeigen=-3166.3426539266188 (Hartree) NormRD=676.7001431609655 SCF= 7 Eeigen=-3077.1777850211156 (Hartree) NormRD=234.2877065929158 SCF= 8 Eeigen=-3053.1385186456127 (Hartree) NormRD= 81.1723886307271 SCF= 9 Eeigen=-3044.2818064063022 (Hartree) NormRD= 28.1486105250554 SCF= 10 Eeigen=-3039.3235436413929 (Hartree) NormRD= 9.7882937706569 SCF= 11 Eeigen=-3036.5316030478270 (Hartree) NormRD= 3.4127213474459 SCF= 12 Eeigen=-3034.9503753095041 (Hartree) NormRD= 1.1928221002390 SCF= 13 Eeigen=-3034.0472416090911 (Hartree) NormRD= 0.4178249645709 SCF= 14 Eeigen=-3033.5286432701646 (Hartree) NormRD= 0.1466527528562 SCF= 15 Eeigen=-3033.2301766426931 (Hartree) NormRD= 0.0515688897775 SCF= 16 Eeigen=-3033.0574917023428 (Hartree) NormRD= 0.0181623166800 SCF= 17 Eeigen=-3032.9580290993158 (Hartree) NormRD= 0.0064057587542 SCF= 18 Eeigen=-3032.9003148585225 (Hartree) NormRD= 0.0022620979046 SCF= 19 Eeigen=-3032.8669962173194 (Hartree) NormRD= 0.0007996936615 SCF= 20 Eeigen=-3032.8476618222821 (Hartree) NormRD= 0.0002829729470 SCF= 21 Eeigen=-3032.8364492790711 (Hartree) NormRD= 0.0001009030649 SCF= 22 Eeigen=-3032.8301328583143 (Hartree) NormRD= 0.0000357504399 SCF= 23 Eeigen=-3032.8264183549777 (Hartree) NormRD= 0.0000126745326 SCF= 24 Eeigen=-3032.8242593253631 (Hartree) NormRD= 0.0000044958613 SCF= 25 Eeigen=-3032.8230011983273 (Hartree) NormRD= 0.0000015954560 SCF= 26 Eeigen=-3032.8222694141286 (Hartree) NormRD= 0.0000005663882 SCF= 27 Eeigen=-3032.8218439536959 (Hartree) NormRD= 0.0000002014420 SCF= 28 Eeigen=-3032.8218520168757 (Hartree) NormRD= 0.0000000716003 SCF= 29 Eeigen=-3032.8216551306609 (Hartree) NormRD= 0.0000000254056 SCF= 30 Eeigen=-3032.8213249917339 (Hartree) NormRD= 0.0000000089858 SCF= 31 Eeigen=-3032.8213284488043 (Hartree) NormRD= 0.0000000031963 SCF= 32 Eeigen=-3032.8212928508656 (Hartree) NormRD= 0.0000000011357 SCF= 33 Eeigen=-3032.8212787308103 (Hartree) NormRD= 0.0000000004037 SCF= 34 Eeigen=-3032.8212691490862 (Hartree) NormRD= 0.0000000001435 SCF= 35 Eeigen=-3032.8212669884538 (Hartree) NormRD= 0.0000000001005 SCF= 36 Eeigen=-3032.8212667299008 (Hartree) NormRD= 0.0000000000959 SCF= 37 Eeigen=-3032.8212667045295 (Hartree) NormRD= 0.0000000000954 SCF= 38 Eeigen=-3032.8212666936706 (Hartree) NormRD= 0.0000000000952 SCF= 39 Eeigen=-3032.8212666828181 (Hartree) NormRD= 0.0000000000950 SCF= 40 Eeigen=-3032.8212666719674 (Hartree) NormRD= 0.0000000000948 SCF= 41 Eeigen=-3032.8212666611348 (Hartree) NormRD= 0.0000000000946 SCF= 42 Eeigen=-3032.8212666503218 (Hartree) NormRD= 0.0000000000945 SCF= 43 Eeigen=-3032.8212666395189 (Hartree) NormRD= 0.0000000000943 SCF= 44 Eeigen=-3032.8212666287168 (Hartree) NormRD= 0.0000000000941 SCF= 45 Eeigen=-3032.8212666179211 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -886.1890931789042 n= 2 l= 0 -129.5731141271237 n= 2 l= 1 -116.3544326795866 n= 3 l= 0 -23.4300063939798 n= 3 l= 1 -19.1126711702554 n= 3 l= 2 -12.0769182905334 n= 4 l= 0 -3.2424006677998 n= 4 l= 1 -2.0039620369045 n= 4 l= 2 -0.2440067381168 n= 5 l= 0 -0.1603990134426 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3032.8212666179211 Ekin = 5233.8727787588332 EHart = 2055.2130285161379 Exc = -139.1744053264728 Eec = -12192.5906140266816 Etot = Ekin + EHart + Exc + Eec Etot = -5042.6792120781829 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.24090379543860 l mu 0 1 -0.16897017974931 l mu 0 2 0.21662161842950 l mu 0 3 0.78725219429967 l mu 0 4 1.58943561827258 l mu 1 0 -2.00082718749811 l mu 1 1 -0.00097801299852 l mu 1 2 0.36491210514267 l mu 1 3 0.97451948288731 l mu 1 4 1.81339517725768 l mu 2 0 -0.24162528505184 l mu 2 1 0.20359819861643 l mu 2 2 0.65739494957732 l mu 2 3 1.33380347115658 l mu 2 4 2.22266969814077 l mu 3 0 0.33562156241032 l mu 3 1 0.77278580635635 l mu 3 2 1.32333351898771 l mu 3 3 2.00147041378195 l mu 3 4 2.86717596316702 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5