*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd5.5 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 2.015 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 5.50000 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=-4213.4796245199268 (Hartree) NormRD=19817.3007050726919 SCF= 2 Eeigen=-3530.2158352934207 (Hartree) NormRD=18753.5259958020251 SCF= 3 Eeigen=-3471.7345200857285 (Hartree) NormRD=18638.0535690370853 SCF= 4 Eeigen=-3521.2824931546734 (Hartree) NormRD=6359.1801911725643 SCF= 5 Eeigen=-3293.6043724838942 (Hartree) NormRD=2032.7710346339402 SCF= 6 Eeigen=-3166.2381261187516 (Hartree) NormRD=676.5612513501065 SCF= 7 Eeigen=-3077.0750780666290 (Hartree) NormRD=234.2557288261179 SCF= 8 Eeigen=-3052.8127523010216 (Hartree) NormRD= 81.1754201651799 SCF= 9 Eeigen=-3043.5367244207018 (Hartree) NormRD= 28.1564808145317 SCF= 10 Eeigen=-3038.2064062930644 (Hartree) NormRD= 9.7936252451458 SCF= 11 Eeigen=-3035.1044661044461 (Hartree) NormRD= 3.4154616517808 SCF= 12 Eeigen=-3033.2978945246327 (Hartree) NormRD= 1.1939568663989 SCF= 13 Eeigen=-3032.2396632302462 (Hartree) NormRD= 0.4183628304102 SCF= 14 Eeigen=-3031.6183340793400 (Hartree) NormRD= 0.1468660073017 SCF= 15 Eeigen=-3031.2525180824809 (Hartree) NormRD= 0.0516520130246 SCF= 16 Eeigen=-3031.0365719812930 (Hartree) NormRD= 0.0181941737768 SCF= 17 Eeigen=-3030.9091983717417 (Hartree) NormRD= 0.0064178635776 SCF= 18 Eeigen=-3030.8339537566180 (Hartree) NormRD= 0.0022666595631 SCF= 19 Eeigen=-3030.7894494395728 (Hartree) NormRD= 0.0008014006310 SCF= 20 Eeigen=-3030.7631082892194 (Hartree) NormRD= 0.0002836071303 SCF= 21 Eeigen=-3030.7475560950529 (Hartree) NormRD= 0.0001004456856 SCF= 22 Eeigen=-3030.7383462941361 (Hartree) NormRD= 0.0000355990636 SCF= 23 Eeigen=-3030.7328977088218 (Hartree) NormRD= 0.0000126239599 SCF= 24 Eeigen=-3030.7296709512284 (Hartree) NormRD= 0.0000044787819 SCF= 25 Eeigen=-3030.7277608189770 (Hartree) NormRD= 0.0000015896283 SCF= 26 Eeigen=-3030.7266299868270 (Hartree) NormRD= 0.0000005643792 SCF= 27 Eeigen=-3030.7259605701579 (Hartree) NormRD= 0.0000002004371 SCF= 28 Eeigen=-3030.7255618779345 (Hartree) NormRD= 0.0000000711956 SCF= 29 Eeigen=-3030.7253270232823 (Hartree) NormRD= 0.0000000252897 SCF= 30 Eeigen=-3030.7251903438655 (Hartree) NormRD= 0.0000000089855 SCF= 31 Eeigen=-3030.7251083939655 (Hartree) NormRD= 0.0000000031928 SCF= 32 Eeigen=-3030.7250600873072 (Hartree) NormRD= 0.0000000011346 SCF= 33 Eeigen=-3030.7250315115889 (Hartree) NormRD= 0.0000000004032 SCF= 34 Eeigen=-3030.7250146242477 (Hartree) NormRD= 0.0000000001433 SCF= 35 Eeigen=-3030.7250106008887 (Hartree) NormRD= 0.0000000001004 SCF= 36 Eeigen=-3030.7250101195664 (Hartree) NormRD= 0.0000000000958 SCF= 37 Eeigen=-3030.7250100723641 (Hartree) NormRD= 0.0000000000953 SCF= 38 Eeigen=-3030.7250100520791 (Hartree) NormRD= 0.0000000000951 SCF= 39 Eeigen=-3030.7250100318097 (Hartree) NormRD= 0.0000000000949 SCF= 40 Eeigen=-3030.7250100115707 (Hartree) NormRD= 0.0000000000948 SCF= 41 Eeigen=-3030.7250099913440 (Hartree) NormRD= 0.0000000000946 SCF= 42 Eeigen=-3030.7250099711346 (Hartree) NormRD= 0.0000000000944 SCF= 43 Eeigen=-3030.7250099509210 (Hartree) NormRD= 0.0000000000942 SCF= 44 Eeigen=-3030.7250099307803 (Hartree) NormRD= 0.0000000000940 SCF= 45 Eeigen=-3030.7250099106273 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -886.1302288634836 n= 2 l= 0 -129.5248259048349 n= 2 l= 1 -116.3067166375954 n= 3 l= 0 -23.3843061971898 n= 3 l= 1 -19.0661398966283 n= 3 l= 2 -12.0318126944446 n= 4 l= 0 -3.1984248657614 n= 4 l= 1 -1.9602315310830 n= 4 l= 2 -0.2033896494935 n= 5 l= 0 -0.1022760663609 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3030.7250099106273 Ekin = 5234.1825151646535 EHart = 2057.1766314692532 Exc = -139.2307776097745 Eec = -12194.6580277363537 Etot = Ekin + EHart + Exc + Eec Etot = -5042.5296587122211 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.19696109228077 l mu 0 1 -0.11297747728675 l mu 0 2 0.63190795320828 l mu 0 3 1.82213778645284 l mu 0 4 3.41235343408787 l mu 1 0 -1.95717625938683 l mu 1 1 0.10344412178765 l mu 1 2 0.89035539801881 l mu 1 3 2.14956214827977 l mu 1 4 3.82005730916254 l mu 2 0 -0.20102861671189 l mu 2 1 0.45525245180105 l mu 2 2 1.38792596276890 l mu 2 3 2.73849898740474 l mu 2 4 4.48964812972544 l mu 3 0 0.61508327424413 l mu 3 1 1.34415121752765 l mu 3 2 2.27951772250422 l mu 3 3 3.59246040720598 l mu 3 4 5.33396027522600 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5