*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 1.872 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-970.2694628788483 (Hartree) NormRD= 10.4308459945579 SCF= 2 Eeigen=-968.8927784408778 (Hartree) NormRD= 9.9876466782405 SCF= 3 Eeigen=-968.3594583162329 (Hartree) NormRD= 9.4912599382410 SCF= 4 Eeigen=-962.9406159181148 (Hartree) NormRD= 5.2361731066424 SCF= 5 Eeigen=-1015.9894009074778 (Hartree) NormRD= 17.2578265962502 SCF= 6 Eeigen=-992.1463912115621 (Hartree) NormRD= 3.2604025084210 SCF= 7 Eeigen=-975.4623294012735 (Hartree) NormRD= 0.7960557080720 SCF= 8 Eeigen=-963.6962352810399 (Hartree) NormRD= 0.1296248961059 SCF= 9 Eeigen=-959.2672156300547 (Hartree) NormRD= 0.0718619089874 SCF= 10 Eeigen=-957.7937602005022 (Hartree) NormRD= 0.0042599080956 SCF= 11 Eeigen=-957.8843286485140 (Hartree) NormRD= 0.0006157033853 SCF= 12 Eeigen=-957.3448553019756 (Hartree) NormRD= 0.0006479230222 SCF= 13 Eeigen=-957.6644194620965 (Hartree) NormRD= 0.0000156346229 SCF= 14 Eeigen=-957.6148824512370 (Hartree) NormRD= 0.0000018755480 SCF= 15 Eeigen=-957.6217022998651 (Hartree) NormRD= 0.0000005586858 SCF= 16 Eeigen=-957.6160595960421 (Hartree) NormRD= 0.0000001216295 SCF= 17 Eeigen=-957.6200030516951 (Hartree) NormRD= 0.0000000643056 SCF= 18 Eeigen=-957.6136444921945 (Hartree) NormRD= 0.0000000979912 SCF= 19 Eeigen=-957.6169100745794 (Hartree) NormRD= 0.0000000008772 SCF= 20 Eeigen=-957.6171636068824 (Hartree) NormRD= 0.0000000001686 SCF= 21 Eeigen=-957.6171589227092 (Hartree) NormRD= 0.0000000000961 SCF= 22 Eeigen=-957.6171555706288 (Hartree) NormRD= 0.0000000000880 SCF= 23 Eeigen=-957.6171552831862 (Hartree) NormRD= 0.0000000000873 SCF= 24 Eeigen=-957.6171552116552 (Hartree) NormRD= 0.0000000000871 SCF= 25 Eeigen=-957.6171551403150 (Hartree) NormRD= 0.0000000000869 SCF= 26 Eeigen=-957.6171550691568 (Hartree) NormRD= 0.0000000000867 SCF= 27 Eeigen=-957.6171549981743 (Hartree) NormRD= 0.0000000000866 SCF= 28 Eeigen=-957.6171549273778 (Hartree) NormRD= 0.0000000000864 SCF= 29 Eeigen=-957.6171548567561 (Hartree) NormRD= 0.0000000000862 SCF= 30 Eeigen=-957.6171547863169 (Hartree) NormRD= 0.0000000000860 SCF= 31 Eeigen=-957.6171547160560 (Hartree) NormRD= 0.0000000000858 SCF= 32 Eeigen=-957.6171546459732 (Hartree) NormRD= 0.0000000000857 SCF= 33 Eeigen=-957.6171545760729 (Hartree) NormRD= 0.0000000000855 SCF= 34 Eeigen=-957.6171545063479 (Hartree) NormRD= 0.0000000000853 SCF= 35 Eeigen=-957.6171544367799 (Hartree) NormRD= 0.0000000000851 SCF= 36 Eeigen=-957.6171543674246 (Hartree) NormRD= 0.0000000000850 SCF= 37 Eeigen=-957.6171542982107 (Hartree) NormRD= 0.0000000000848 SCF= 38 Eeigen=-957.6171542291872 (Hartree) NormRD= 0.0000000000846 SCF= 39 Eeigen=-957.6171541603584 (Hartree) NormRD= 0.0000000000844 SCF= 40 Eeigen=-957.6171540916678 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -324.7022795354162 n= 2 l= 0 -39.0821391734195 n= 2 l= 1 -33.7943488740860 n= 3 l= 0 -4.2718028850008 n= 3 l= 1 -2.7321142814513 n= 3 l= 2 -0.2416375094328 n= 4 l= 0 -0.0855971929382 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -957.6171540916678 Ekin = 1676.8421255677656 EHart = 716.5359276288845 Exc = -64.8594425819990 Eec = -3981.6490525856088 Etot = Ekin + EHart + Exc + Eec Etot = -1653.1304419709577 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.08443980048645 l mu 0 1 1.00962493850878 l mu 0 2 2.64594193882243 l mu 0 3 4.54959050973075 l mu 0 4 6.85204226248687 l mu 1 0 -2.72622553792435 l mu 1 1 0.18489467875488 l mu 1 2 1.32530603935646 l mu 1 3 3.16026956407982 l mu 1 4 5.61570782031876 l mu 2 0 -0.23277203136318 l mu 2 1 0.66696230388496 l mu 2 2 2.05569071999175 l mu 2 3 4.15487528705544 l mu 2 4 6.89263517076885 l mu 3 0 0.99910468590976 l mu 3 1 2.32028439183290 l mu 3 2 4.09339979006882 l mu 3 3 6.37084306561679 l mu 3 4 9.20580429251701 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5