*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cf11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 98 max.ocupied.N 7 total.electron 98.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.565 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 11.00000 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=-30148.1876133033293 (Hartree) NormRD=674410.0419234499568 SCF= 2 Eeigen=-23964.9207935551422 (Hartree) NormRD=661187.7167264656164 SCF= 3 Eeigen=-21622.1564758817913 (Hartree) NormRD=552751.6312665995210 SCF= 4 Eeigen=-21357.3368449003356 (Hartree) NormRD=258986.0427403130452 SCF= 5 Eeigen=-20939.6868680403641 (Hartree) NormRD=121556.9390443275188 SCF= 6 Eeigen=-20751.1081497453961 (Hartree) NormRD=57332.3431652247309 SCF= 7 Eeigen=-20638.3333787253432 (Hartree) NormRD=27149.9850423557982 SCF= 8 Eeigen=-20584.5451121398364 (Hartree) NormRD=12903.7111909866271 SCF= 9 Eeigen=-20568.5865601211117 (Hartree) NormRD=6153.0695889896806 SCF= 10 Eeigen=-20571.6531085949318 (Hartree) NormRD=2943.1207597555067 SCF= 11 Eeigen=-20580.5946555694354 (Hartree) NormRD=1411.8626952587465 SCF= 12 Eeigen=-20588.5932611125099 (Hartree) NormRD=679.1111808753593 SCF= 13 Eeigen=-20593.7860284805029 (Hartree) NormRD=327.4136412195350 SCF= 14 Eeigen=-20596.6830230057749 (Hartree) NormRD=158.1586411840163 SCF= 15 Eeigen=-20598.1942747881767 (Hartree) NormRD= 76.5186818028505 SCF= 16 Eeigen=-20598.9635070471668 (Hartree) NormRD= 37.0687267916138 SCF= 17 Eeigen=-20599.3537640574541 (Hartree) NormRD= 17.9778420071548 SCF= 18 Eeigen=-20599.5540488547849 (Hartree) NormRD= 8.7264857875747 SCF= 19 Eeigen=-20599.6588722192027 (Hartree) NormRD= 4.2391373869627 SCF= 20 Eeigen=-20599.7153969270767 (Hartree) NormRD= 2.0606170030638 SCF= 21 Eeigen=-20599.7476263840290 (Hartree) NormRD= 1.0021754297529 SCF= 22 Eeigen=-20599.7657751507504 (Hartree) NormRD= 0.4876333172025 SCF= 23 Eeigen=-20599.7768457347265 (Hartree) NormRD= 0.2373622374636 SCF= 24 Eeigen=-20599.7837440526055 (Hartree) NormRD= 0.1155768976145 SCF= 25 Eeigen=-20599.7881293407663 (Hartree) NormRD= 0.0562921236105 SCF= 26 Eeigen=-20599.7909663169703 (Hartree) NormRD= 0.0274233529785 SCF= 27 Eeigen=-20599.7928100346508 (Hartree) NormRD= 0.0133620007718 SCF= 28 Eeigen=-20599.7939952580382 (Hartree) NormRD= 0.0065115482634 SCF= 29 Eeigen=-20599.7947861834873 (Hartree) NormRD= 0.0031735486044 SCF= 30 Eeigen=-20599.7953092736716 (Hartree) NormRD= 0.0015468276176 SCF= 31 Eeigen=-20599.7956570199494 (Hartree) NormRD= 0.0007539871651 SCF= 32 Eeigen=-20599.7958905637752 (Hartree) NormRD= 0.0003675378874 SCF= 33 Eeigen=-20599.7960494342624 (Hartree) NormRD= 0.0001791630756 SCF= 34 Eeigen=-20599.7961592405190 (Hartree) NormRD= 0.0000873366178 SCF= 35 Eeigen=-20599.7962365458661 (Hartree) NormRD= 0.0000425735545 SCF= 36 Eeigen=-20599.7962920609752 (Hartree) NormRD= 0.0000207526820 SCF= 37 Eeigen=-20599.7963327284779 (Hartree) NormRD= 0.0000101156830 SCF= 38 Eeigen=-20599.7963630759477 (Hartree) NormRD= 0.0000049305960 SCF= 39 Eeigen=-20599.7963860881755 (Hartree) NormRD= 0.0000024031670 SCF= 40 Eeigen=-20599.7964037661441 (Hartree) NormRD= 0.0000011712419 SCF= 41 Eeigen=-20599.7964174772860 (Hartree) NormRD= 0.0000005708018 SCF= 42 Eeigen=-20599.7964281831155 (Hartree) NormRD= 0.0000002781627 SCF= 43 Eeigen=-20599.7964365750631 (Hartree) NormRD= 0.0000001355458 SCF= 44 Eeigen=-20599.7964431651017 (Hartree) NormRD= 0.0000000660459 SCF= 45 Eeigen=-20599.7964483407995 (Hartree) NormRD= 0.0000000321794 SCF= 46 Eeigen=-20599.7964524009876 (Hartree) NormRD= 0.0000000156777 SCF= 47 Eeigen=-20599.7964555802500 (Hartree) NormRD= 0.0000000076376 SCF= 48 Eeigen=-20599.7964580628468 (Hartree) NormRD= 0.0000000037205 SCF= 49 Eeigen=-20599.7964599961670 (Hartree) NormRD= 0.0000000018123 SCF= 50 Eeigen=-20599.7964614965022 (Hartree) NormRD= 0.0000000008827 SCF= 51 Eeigen=-20599.7964626575522 (Hartree) NormRD= 0.0000000004299 SCF= 52 Eeigen=-20599.7964634477503 (Hartree) NormRD= 0.0000000002312 SCF= 53 Eeigen=-20599.7964637179211 (Hartree) NormRD= 0.0000000001812 SCF= 54 Eeigen=-20599.7964637746991 (Hartree) NormRD= 0.0000000001717 SCF= 55 Eeigen=-20599.7964637851401 (Hartree) NormRD= 0.0000000001701 SCF= 56 Eeigen=-20599.7964637872719 (Hartree) NormRD= 0.0000000001697 SCF= 57 Eeigen=-20599.7964637892437 (Hartree) NormRD= 0.0000000001694 SCF= 58 Eeigen=-20599.7964637912228 (Hartree) NormRD= 0.0000000001690 SCF= 59 Eeigen=-20599.7964637935911 (Hartree) NormRD= 0.0000000001687 SCF= 60 Eeigen=-20599.7964637955374 (Hartree) NormRD= 0.0000000001684 SCF= 61 Eeigen=-20599.7964637976474 (Hartree) NormRD= 0.0000000001680 SCF= 62 Eeigen=-20599.7964637996083 (Hartree) NormRD= 0.0000000001677 SCF= 63 Eeigen=-20599.7964638016310 (Hartree) NormRD= 0.0000000001674 SCF= 64 Eeigen=-20599.7964638037083 (Hartree) NormRD= 0.0000000001670 SCF= 65 Eeigen=-20599.7964638060148 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4845.8285417821680 n= 2 l= 0 -930.2403768300512 n= 2 l= 1 -773.6879376155364 n= 3 l= 0 -239.9033488602282 n= 3 l= 1 -196.6032236688397 n= 3 l= 2 -157.6183489769085 n= 4 l= 0 -63.1722312966064 n= 4 l= 1 -48.8571387101035 n= 4 l= 2 -34.1010967442480 n= 4 l= 3 -18.8999082021997 n= 5 l= 0 -14.3181792192340 n= 5 l= 1 -9.6773296773083 n= 5 l= 2 -4.6816165775942 n= 5 l= 3 -0.1595439756755 n= 6 l= 0 -1.9866337041984 n= 6 l= 1 -0.9071118315023 n= 7 l= 0 -0.1483069131237 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20599.7964638060148 Ekin = 38605.6415945873596 EHart = 12169.1211963662663 Exc = -514.4275328639652 Eec = -82860.3867978677299 Etot = Ekin + EHart + Exc + Eec Etot = -32600.0515397780691 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.98571756149130 l mu 0 1 -0.15226350167889 l mu 0 2 0.06019664599413 l mu 0 3 0.31323807020855 l mu 0 4 0.67862324864764 l mu 1 0 -0.90565798573652 l mu 1 1 -0.02910158686802 l mu 1 2 0.15222516539080 l mu 1 3 0.43916627893883 l mu 1 4 0.83423933034645 l mu 2 0 -0.03763370116824 l mu 2 1 0.10570914925251 l mu 2 2 0.33191797248827 l mu 2 3 0.66336909374053 l mu 2 4 1.09456953216978 l mu 3 0 -0.15373802191271 l mu 3 1 0.13463805453103 l mu 3 2 0.34024171231108 l mu 3 3 0.63645939725280 l mu 3 4 1.02308176065402 l mu 4 0 0.22539666651460 l mu 4 1 0.48162478119825 l mu 4 2 0.81930990049248 l mu 4 3 1.23348107068661 l mu 4 4 1.72418460241217 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5