*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 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 3.90000 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 10.00000 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=-7669.2078157118540 (Hartree) NormRD=83381.5747115991689 SCF= 2 Eeigen=-7573.3663102717001 (Hartree) NormRD=83269.4547471149999 SCF= 3 Eeigen=-7840.7158827446638 (Hartree) NormRD=27884.1726831910273 SCF= 4 Eeigen=-7582.0337395188162 (Hartree) NormRD=9236.9295460061949 SCF= 5 Eeigen=-6964.1613726539517 (Hartree) NormRD=2951.0443918446435 SCF= 6 Eeigen=-7029.5868584386035 (Hartree) NormRD=1007.6908920781240 SCF= 7 Eeigen=-6984.0633849441701 (Hartree) NormRD=351.0573796394852 SCF= 8 Eeigen=-6972.4582678401466 (Hartree) NormRD=122.4353280393976 SCF= 9 Eeigen=-6965.3800024735583 (Hartree) NormRD= 42.8556694922061 SCF= 10 Eeigen=-6962.0931748320727 (Hartree) NormRD= 15.0388303255632 SCF= 11 Eeigen=-6960.4507854497906 (Hartree) NormRD= 5.2889520691662 SCF= 12 Eeigen=-6959.6377920269606 (Hartree) NormRD= 1.8637475798719 SCF= 13 Eeigen=-6959.2174637303942 (Hartree) NormRD= 0.6577056906951 SCF= 14 Eeigen=-6958.9939087728180 (Hartree) NormRD= 0.2324143730510 SCF= 15 Eeigen=-6958.8702475397167 (Hartree) NormRD= 0.0822248950532 SCF= 16 Eeigen=-6958.8006974080672 (Hartree) NormRD= 0.0291194379731 SCF= 17 Eeigen=-6958.7606399013603 (Hartree) NormRD= 0.0103214955409 SCF= 18 Eeigen=-6958.7372403136123 (Hartree) NormRD= 0.0036612890569 SCF= 19 Eeigen=-6958.7236184982985 (Hartree) NormRD= 0.0012996026111 SCF= 20 Eeigen=-6958.7155800502042 (Hartree) NormRD= 0.0004615645044 SCF= 21 Eeigen=-6958.7108429284872 (Hartree) NormRD= 0.0001640077787 SCF= 22 Eeigen=-6958.7080445002230 (Hartree) NormRD= 0.0000583009671 SCF= 23 Eeigen=-6958.7063925171478 (Hartree) NormRD= 0.0000207319081 SCF= 24 Eeigen=-6958.7054183165510 (Hartree) NormRD= 0.0000073744787 SCF= 25 Eeigen=-6958.7048449029680 (Hartree) NormRD= 0.0000026238034 SCF= 26 Eeigen=-6958.7045082012828 (Hartree) NormRD= 0.0000009337299 SCF= 27 Eeigen=-6958.7043110646628 (Hartree) NormRD= 0.0000003323468 SCF= 28 Eeigen=-6958.7042251314015 (Hartree) NormRD= 0.0000001183143 SCF= 29 Eeigen=-6958.7041241877459 (Hartree) NormRD= 0.0000000421163 SCF= 30 Eeigen=-6958.7040912093844 (Hartree) NormRD= 0.0000000149963 SCF= 31 Eeigen=-6958.7040678582580 (Hartree) NormRD= 0.0000000053398 SCF= 32 Eeigen=-6958.7040552802928 (Hartree) NormRD= 0.0000000019015 SCF= 33 Eeigen=-6958.7040479895204 (Hartree) NormRD= 0.0000000006771 SCF= 34 Eeigen=-6958.7040438931690 (Hartree) NormRD= 0.0000000002411 SCF= 35 Eeigen=-6958.7040423351127 (Hartree) NormRD= 0.0000000001274 SCF= 36 Eeigen=-6958.7040420725925 (Hartree) NormRD= 0.0000000001112 SCF= 37 Eeigen=-6958.7040420416079 (Hartree) NormRD= 0.0000000001093 SCF= 38 Eeigen=-6958.7040420379126 (Hartree) NormRD= 0.0000000001091 SCF= 39 Eeigen=-6958.7040420342200 (Hartree) NormRD= 0.0000000001089 SCF= 40 Eeigen=-6958.7040420305393 (Hartree) NormRD= 0.0000000001087 SCF= 41 Eeigen=-6958.7040420268631 (Hartree) NormRD= 0.0000000001085 SCF= 42 Eeigen=-6958.7040420231842 (Hartree) NormRD= 0.0000000001082 SCF= 43 Eeigen=-6958.7040420195290 (Hartree) NormRD= 0.0000000001080 SCF= 44 Eeigen=-6958.7040420158628 (Hartree) NormRD= 0.0000000001078 SCF= 45 Eeigen=-6958.7040420121721 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1832.9192372548468 n= 2 l= 0 -302.9382601654448 n= 2 l= 1 -270.4332815592512 n= 3 l= 0 -67.1339219712244 n= 3 l= 1 -57.0958305533271 n= 3 l= 2 -43.2968589025132 n= 4 l= 0 -13.4844646743979 n= 4 l= 1 -10.1706707401225 n= 4 l= 2 -5.4376437755271 n= 4 l= 3 -0.3033357608422 n= 5 l= 0 -1.8174017762853 n= 5 l= 1 -1.0082870115863 n= 5 l= 2 -0.0962389639096 n= 6 l= 0 -0.1522175359213 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6958.7040420121721 Ekin = 12106.2137232337918 EHart = 4378.0146850737483 Exc = -241.5483022661176 Eec = -27500.4220125194988 Etot = Ekin + EHart + Exc + Eec Etot = -11257.7419064780770 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.81586494049882 l mu 0 1 -0.15403928109718 l mu 0 2 0.09041955290933 l mu 0 3 0.41229903808108 l mu 0 4 0.86903212572470 l mu 1 0 -1.00631610175865 l mu 1 1 -0.04035993549567 l mu 1 2 0.18193503472949 l mu 1 3 0.53242819609686 l mu 1 4 1.01284918216593 l mu 2 0 -0.09483129973721 l mu 2 1 0.10648850780743 l mu 2 2 0.37592733377457 l mu 2 3 0.77194780621136 l mu 2 4 1.28706042851696 l mu 3 0 -0.28795486270490 l mu 3 1 0.15483009248089 l mu 3 2 0.39740843765185 l mu 3 3 0.75056199544837 l mu 3 4 1.22068923136545 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5