*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name U9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 92 max.ocupied.N 7 total.electron 92.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.398 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 9.00000 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=-24358.1841817481327 (Hartree) NormRD=461876.1477041096077 SCF= 2 Eeigen=-19535.6470812274965 (Hartree) NormRD=468369.9191589716938 SCF= 3 Eeigen=-18285.9259563100422 (Hartree) NormRD=434331.0491494506714 SCF= 4 Eeigen=-18294.8002097518111 (Hartree) NormRD=421907.5612392554758 SCF= 5 Eeigen=-18745.4878136282750 (Hartree) NormRD=197428.6897244338179 SCF= 6 Eeigen=-17943.8175565240199 (Hartree) NormRD=91244.6977682840370 SCF= 7 Eeigen=-17638.1958197269560 (Hartree) NormRD=42734.4184634240228 SCF= 8 Eeigen=-17490.1924675002956 (Hartree) NormRD=20153.9325038531279 SCF= 9 Eeigen=-17412.9787207827321 (Hartree) NormRD=9535.4210102880606 SCF= 10 Eeigen=-17378.8366583777934 (Hartree) NormRD=4525.2426354271802 SCF= 11 Eeigen=-17368.0113533211406 (Hartree) NormRD=2153.8477294607565 SCF= 12 Eeigen=-17368.0186439258978 (Hartree) NormRD=1028.0664693582535 SCF= 13 Eeigen=-17371.8450081241463 (Hartree) NormRD=492.0513573676379 SCF= 14 Eeigen=-17376.0906420369683 (Hartree) NormRD=236.1062162769612 SCF= 15 Eeigen=-17379.4896790180792 (Hartree) NormRD=113.5582056989367 SCF= 16 Eeigen=-17381.8444722031418 (Hartree) NormRD= 54.7289607389459 SCF= 17 Eeigen=-17383.3537608049410 (Hartree) NormRD= 26.4260832713175 SCF= 18 Eeigen=-17384.2800414447847 (Hartree) NormRD= 12.7786557531227 SCF= 19 Eeigen=-17384.8334263757606 (Hartree) NormRD= 6.1876253574067 SCF= 20 Eeigen=-17385.1591378613666 (Hartree) NormRD= 2.9995164995427 SCF= 21 Eeigen=-17385.3475078968804 (Hartree) NormRD= 1.4554687148169 SCF= 22 Eeigen=-17385.4548319426794 (Hartree) NormRD= 0.7068346532423 SCF= 23 Eeigen=-17385.5146189773441 (Hartree) NormRD= 0.3435970530020 SCF= 24 Eeigen=-17385.5470964867527 (Hartree) NormRD= 0.1670854333205 SCF= 25 Eeigen=-17385.5636651479799 (Hartree) NormRD= 0.0812922343616 SCF= 26 Eeigen=-17385.5713583466058 (Hartree) NormRD= 0.0395683308612 SCF= 27 Eeigen=-17385.5742502425455 (Hartree) NormRD= 0.0192666940707 SCF= 28 Eeigen=-17385.5743572110332 (Hartree) NormRD= 0.0093840892118 SCF= 29 Eeigen=-17385.5735096666140 (Hartree) NormRD= 0.0045717689998 SCF= 30 Eeigen=-17385.5722900035216 (Hartree) NormRD= 0.0022277327087 SCF= 31 Eeigen=-17385.5710188067678 (Hartree) NormRD= 0.0010857018682 SCF= 32 Eeigen=-17385.5698601161275 (Hartree) NormRD= 0.0005291900392 SCF= 33 Eeigen=-17385.5688690753486 (Hartree) NormRD= 0.0002579602140 SCF= 34 Eeigen=-17385.5680639751481 (Hartree) NormRD= 0.0001257542104 SCF= 35 Eeigen=-17385.5674284478919 (Hartree) NormRD= 0.0000613071607 SCF= 36 Eeigen=-17385.5669358256346 (Hartree) NormRD= 0.0000298889310 SCF= 37 Eeigen=-17385.5665623745881 (Hartree) NormRD= 0.0000145717957 SCF= 38 Eeigen=-17385.5662827296219 (Hartree) NormRD= 0.0000071041692 SCF= 39 Eeigen=-17385.5660755414719 (Hartree) NormRD= 0.0000034634263 SCF= 40 Eeigen=-17385.5659234243431 (Hartree) NormRD= 0.0000016884448 SCF= 41 Eeigen=-17385.5658126097078 (Hartree) NormRD= 0.0000008231003 SCF= 42 Eeigen=-17385.5657324284293 (Hartree) NormRD= 0.0000004012367 SCF= 43 Eeigen=-17385.5656747594439 (Hartree) NormRD= 0.0000001955818 SCF= 44 Eeigen=-17385.5656335028361 (Hartree) NormRD= 0.0000000953310 SCF= 45 Eeigen=-17385.5656041305010 (Hartree) NormRD= 0.0000000464640 SCF= 46 Eeigen=-17385.5655833114433 (Hartree) NormRD= 0.0000000226451 SCF= 47 Eeigen=-17385.5655686159225 (Hartree) NormRD= 0.0000000110359 SCF= 48 Eeigen=-17385.5655582824365 (Hartree) NormRD= 0.0000000053779 SCF= 49 Eeigen=-17385.5655510435754 (Hartree) NormRD= 0.0000000026206 SCF= 50 Eeigen=-17385.5655459896188 (Hartree) NormRD= 0.0000000012769 SCF= 51 Eeigen=-17385.5655424739598 (Hartree) NormRD= 0.0000000006221 SCF= 52 Eeigen=-17385.5655400363503 (Hartree) NormRD= 0.0000000003031 SCF= 53 Eeigen=-17385.5655389882013 (Hartree) NormRD= 0.0000000001999 SCF= 54 Eeigen=-17385.5655387320439 (Hartree) NormRD= 0.0000000001778 SCF= 55 Eeigen=-17385.5655386836370 (Hartree) NormRD= 0.0000000001737 SCF= 56 Eeigen=-17385.5655386753824 (Hartree) NormRD= 0.0000000001730 SCF= 57 Eeigen=-17385.5655386711696 (Hartree) NormRD= 0.0000000001727 SCF= 58 Eeigen=-17385.5655386667131 (Hartree) NormRD= 0.0000000001724 SCF= 59 Eeigen=-17385.5655386625513 (Hartree) NormRD= 0.0000000001720 SCF= 60 Eeigen=-17385.5655386583348 (Hartree) NormRD= 0.0000000001717 SCF= 61 Eeigen=-17385.5655386541366 (Hartree) NormRD= 0.0000000001713 SCF= 62 Eeigen=-17385.5655386499311 (Hartree) NormRD= 0.0000000001710 SCF= 63 Eeigen=-17385.5655386458384 (Hartree) NormRD= 0.0000000001706 SCF= 64 Eeigen=-17385.5655386418694 (Hartree) NormRD= 0.0000000001703 SCF= 65 Eeigen=-17385.5655386379913 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4133.0648736135608 n= 2 l= 0 -775.1459538271586 n= 2 l= 1 -662.0763455853532 n= 3 l= 0 -196.0169962961700 n= 3 l= 1 -164.0006217634109 n= 3 l= 2 -131.3003842453596 n= 4 l= 0 -49.8203735249432 n= 4 l= 1 -39.1242583638695 n= 4 l= 2 -26.8038506725064 n= 4 l= 3 -13.6773499161695 n= 5 l= 0 -11.0290889971247 n= 5 l= 1 -7.6418030160524 n= 5 l= 2 -3.6572578678406 n= 5 l= 3 -0.1213753935421 n= 6 l= 0 -1.6839179716605 n= 6 l= 1 -0.8579457397461 n= 6 l= 2 -0.0848949288188 n= 7 l= 0 -0.1452177866396 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17385.5655386379913 Ekin = 31711.7337509112913 EHart = 10426.5876918399608 Exc = -457.4713386600772 Eec = -69342.9188417943660 Etot = Ekin + EHart + Exc + Eec Etot = -27662.0687377031900 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.68317477843489 l mu 0 1 -0.14978385242688 l mu 0 2 0.14825746566621 l mu 0 3 0.57690438757810 l mu 0 4 1.16801624652183 l mu 1 0 -0.85624349719015 l mu 1 1 -0.01918435668544 l mu 1 2 0.28249991489703 l mu 1 3 0.75736622082938 l mu 1 4 1.39356553852816 l mu 2 0 -3.64825723948433 l mu 2 1 -0.08583731510812 l mu 2 2 0.15952295394859 l mu 2 3 0.52984616097792 l mu 2 4 1.06235657753519 l mu 3 0 -0.11872821629982 l mu 3 1 0.18887635090988 l mu 3 2 0.50327700928010 l mu 3 3 0.95897728371711 l mu 3 4 1.55843688554694 l mu 4 0 0.31983806114988 l mu 4 1 0.68820484242606 l mu 4 2 1.16123102492624 l mu 4 3 1.74499060122200 l mu 4 4 2.45679614709366 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5