*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name W8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.30000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-12453.2997637001536 (Hartree) NormRD=172715.5019022965862 SCF= 2 Eeigen=-10824.1528145567190 (Hartree) NormRD=161972.5891439121042 SCF= 3 Eeigen=-10819.9662887178547 (Hartree) NormRD=156469.1490085384576 SCF= 4 Eeigen=-11063.1674876518919 (Hartree) NormRD=52432.5673254242138 SCF= 5 Eeigen=-10155.9674636474774 (Hartree) NormRD=16723.8893891377702 SCF= 6 Eeigen=-9942.8596502715154 (Hartree) NormRD=5656.0569143184484 SCF= 7 Eeigen=-9893.7542761602690 (Hartree) NormRD=1923.9651894396347 SCF= 8 Eeigen=-9887.5380324248617 (Hartree) NormRD=660.2380500770403 SCF= 9 Eeigen=-9886.9624792929244 (Hartree) NormRD=228.6042799589762 SCF= 10 Eeigen=-9887.9807714207091 (Hartree) NormRD= 79.7142860572089 SCF= 11 Eeigen=-9889.0190114644538 (Hartree) NormRD= 27.9481613827463 SCF= 12 Eeigen=-9889.5842668130863 (Hartree) NormRD= 9.8406584621275 SCF= 13 Eeigen=-9889.7782180194117 (Hartree) NormRD= 3.4761504675726 SCF= 14 Eeigen=-9889.7893727365426 (Hartree) NormRD= 1.2310693843651 SCF= 15 Eeigen=-9889.7343864302802 (Hartree) NormRD= 0.4368378051613 SCF= 16 Eeigen=-9889.6681605323738 (Hartree) NormRD= 0.1552413954234 SCF= 17 Eeigen=-9889.6113000351888 (Hartree) NormRD= 0.0552312041796 SCF= 18 Eeigen=-9889.5682137940967 (Hartree) NormRD= 0.0196664040173 SCF= 19 Eeigen=-9889.5378469682855 (Hartree) NormRD= 0.0070069971120 SCF= 20 Eeigen=-9889.5173730476763 (Hartree) NormRD= 0.0024976439706 SCF= 21 Eeigen=-9889.5039433950606 (Hartree) NormRD= 0.0008905596944 SCF= 22 Eeigen=-9889.4953174794100 (Hartree) NormRD= 0.0003176037836 SCF= 23 Eeigen=-9889.4898616411738 (Hartree) NormRD= 0.0001132831042 SCF= 24 Eeigen=-9889.4864520255469 (Hartree) NormRD= 0.0000404088403 SCF= 25 Eeigen=-9889.4843413642684 (Hartree) NormRD= 0.0000144145350 SCF= 26 Eeigen=-9889.4830448692246 (Hartree) NormRD= 0.0000051418864 SCF= 27 Eeigen=-9889.4822032156007 (Hartree) NormRD= 0.0000018340850 SCF= 28 Eeigen=-9889.4817223756054 (Hartree) NormRD= 0.0000006542109 SCF= 29 Eeigen=-9889.4814284063032 (Hartree) NormRD= 0.0000002333411 SCF= 30 Eeigen=-9889.4813029126999 (Hartree) NormRD= 0.0000000832361 SCF= 31 Eeigen=-9889.4811978990710 (Hartree) NormRD= 0.0000000296825 SCF= 32 Eeigen=-9889.4811386099536 (Hartree) NormRD= 0.0000000105851 SCF= 33 Eeigen=-9889.4811022392405 (Hartree) NormRD= 0.0000000037744 SCF= 34 Eeigen=-9889.4810806790229 (Hartree) NormRD= 0.0000000013458 SCF= 35 Eeigen=-9889.4810678478752 (Hartree) NormRD= 0.0000000004798 SCF= 36 Eeigen=-9889.4810602538291 (Hartree) NormRD= 0.0000000001710 SCF= 37 Eeigen=-9889.4810581018755 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-9889.4810578063734 (Hartree) NormRD= 0.0000000001041 SCF= 39 Eeigen=-9889.4810577745793 (Hartree) NormRD= 0.0000000001033 SCF= 40 Eeigen=-9889.4810577659155 (Hartree) NormRD= 0.0000000001031 SCF= 41 Eeigen=-9889.4810577572243 (Hartree) NormRD= 0.0000000001029 SCF= 42 Eeigen=-9889.4810577486041 (Hartree) NormRD= 0.0000000001027 SCF= 43 Eeigen=-9889.4810577399858 (Hartree) NormRD= 0.0000000001025 SCF= 44 Eeigen=-9889.4810577313456 (Hartree) NormRD= 0.0000000001023 SCF= 45 Eeigen=-9889.4810577227399 (Hartree) NormRD= 0.0000000001021 SCF= 46 Eeigen=-9889.4810577141125 (Hartree) NormRD= 0.0000000001019 SCF= 47 Eeigen=-9889.4810577055032 (Hartree) NormRD= 0.0000000001016 SCF= 48 Eeigen=-9889.4810576969066 (Hartree) NormRD= 0.0000000001014 SCF= 49 Eeigen=-9889.4810576883247 (Hartree) NormRD= 0.0000000001012 SCF= 50 Eeigen=-9889.4810576797699 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2535.4106562119841 n= 2 l= 0 -438.1315652447871 n= 2 l= 1 -385.2410958585999 n= 3 l= 0 -100.8770105740955 n= 3 l= 1 -85.2048661243608 n= 3 l= 2 -66.2272195831774 n= 4 l= 0 -20.7440861993388 n= 4 l= 1 -15.5815353170117 n= 4 l= 2 -8.7688179189776 n= 4 l= 3 -1.1881075548093 n= 5 l= 0 -2.8757954268824 n= 5 l= 1 -1.5941280335586 n= 5 l= 2 -0.1662035802398 n= 6 l= 0 -0.2071916272857 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9889.4810576797699 Ekin = 17763.1438059716784 EHart = 6320.8593842619766 Exc = -314.1444327826066 Eec = -39877.3494649113782 Etot = Ekin + EHart + Exc + Eec Etot = -16107.4907074603288 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.87432407327961 l mu 0 1 -0.21423270135965 l mu 0 2 0.16010143533411 l mu 0 3 0.66494381086524 l mu 0 4 1.37907785027046 l mu 1 0 -1.59218516393416 l mu 1 1 -0.03512170056766 l mu 1 2 0.30303386778308 l mu 1 3 0.84801908937577 l mu 1 4 1.59093142297212 l mu 2 0 -0.16490894049661 l mu 2 1 0.17940435569581 l mu 2 2 0.60092747771832 l mu 2 3 1.22262196726844 l mu 2 4 2.03328629994231 l mu 3 0 -1.16235040657762 l mu 3 1 0.26706419120854 l mu 3 2 0.64729068034489 l mu 3 3 1.20235318945161 l mu 3 4 1.95348256151917 l mu 4 0 0.44161746214896 l mu 4 1 0.93398614668465 l mu 4 2 1.57334210356087 l mu 4 3 2.36185505359540 l mu 4 4 3.30759019472475 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5