*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name U7.0 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 2.197 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 7.00000 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=-24358.1621357821969 (Hartree) NormRD=461839.8493768529152 SCF= 2 Eeigen=-19535.4148284328257 (Hartree) NormRD=468332.0585118964082 SCF= 3 Eeigen=-18285.5568419593401 (Hartree) NormRD=434337.4120472021168 SCF= 4 Eeigen=-18294.5201842579409 (Hartree) NormRD=421900.6717530494789 SCF= 5 Eeigen=-18745.7727953841095 (Hartree) NormRD=197442.4521179663134 SCF= 6 Eeigen=-17942.2182812712999 (Hartree) NormRD=91228.0210371970461 SCF= 7 Eeigen=-17635.7772879598015 (Hartree) NormRD=42735.7736829284986 SCF= 8 Eeigen=-17488.8679045655699 (Hartree) NormRD=20154.3384250387717 SCF= 9 Eeigen=-17412.2590964223818 (Hartree) NormRD=9535.5013854244917 SCF= 10 Eeigen=-17378.4249216824574 (Hartree) NormRD=4525.2652893788645 SCF= 11 Eeigen=-17367.7133552345294 (Hartree) NormRD=2153.8868931946645 SCF= 12 Eeigen=-17367.6460059331366 (Hartree) NormRD=1028.1178324489397 SCF= 13 Eeigen=-17371.1845021626541 (Hartree) NormRD=492.1011445571183 SCF= 14 Eeigen=-17374.9588139473744 (Hartree) NormRD=236.1482356341725 SCF= 15 Eeigen=-17377.7997198277590 (Hartree) NormRD=113.5858843192526 SCF= 16 Eeigen=-17379.6100560929226 (Hartree) NormRD= 54.7459151809617 SCF= 17 Eeigen=-17380.6486692910221 (Hartree) NormRD= 26.4345642601218 SCF= 18 Eeigen=-17381.1962742664800 (Hartree) NormRD= 12.7833445267068 SCF= 19 Eeigen=-17381.4584408064075 (Hartree) NormRD= 6.1900623593046 SCF= 20 Eeigen=-17381.5653294860640 (Hartree) NormRD= 3.0008221699840 SCF= 21 Eeigen=-17381.5920017696772 (Hartree) NormRD= 1.4561413580739 SCF= 22 Eeigen=-17381.5814445026517 (Hartree) NormRD= 0.7071789043917 SCF= 23 Eeigen=-17381.5551859581210 (Hartree) NormRD= 0.3436865329814 SCF= 24 Eeigen=-17381.5253942214440 (Hartree) NormRD= 0.1671315048463 SCF= 25 Eeigen=-17381.4973485508453 (Hartree) NormRD= 0.0813160728432 SCF= 26 Eeigen=-17381.4731631529285 (Hartree) NormRD= 0.0395805169388 SCF= 27 Eeigen=-17381.4533351635364 (Hartree) NormRD= 0.0192727161577 SCF= 28 Eeigen=-17381.4376126268435 (Hartree) NormRD= 0.0093871456462 SCF= 29 Eeigen=-17381.4254235407898 (Hartree) NormRD= 0.0045733050028 SCF= 30 Eeigen=-17381.4161301057829 (Hartree) NormRD= 0.0022284981345 SCF= 31 Eeigen=-17381.4091372459479 (Hartree) NormRD= 0.0010860803275 SCF= 32 Eeigen=-17381.4039336574533 (Hartree) NormRD= 0.0005293762148 SCF= 33 Eeigen=-17381.4000898688355 (Hartree) NormRD= 0.0002580513848 SCF= 34 Eeigen=-17381.3972711573406 (Hartree) NormRD= 0.0001257986334 SCF= 35 Eeigen=-17381.3952160093650 (Hartree) NormRD= 0.0000613287178 SCF= 36 Eeigen=-17381.3937251969983 (Hartree) NormRD= 0.0000298993526 SCF= 37 Eeigen=-17381.3926484897347 (Hartree) NormRD= 0.0000145768133 SCF= 38 Eeigen=-17381.3918738366519 (Hartree) NormRD= 0.0000071065755 SCF= 39 Eeigen=-17381.3913183851510 (Hartree) NormRD= 0.0000034645762 SCF= 40 Eeigen=-17381.3909213092593 (Hartree) NormRD= 0.0000016889923 SCF= 41 Eeigen=-17381.3906382211535 (Hartree) NormRD= 0.0000008233598 SCF= 42 Eeigen=-17381.3904368937474 (Hartree) NormRD= 0.0000004013593 SCF= 43 Eeigen=-17381.3902940316475 (Hartree) NormRD= 0.0000001956393 SCF= 44 Eeigen=-17381.3901928642554 (Hartree) NormRD= 0.0000000953579 SCF= 45 Eeigen=-17381.3901213577519 (Hartree) NormRD= 0.0000000464765 SCF= 46 Eeigen=-17381.3900709040499 (Hartree) NormRD= 0.0000000226509 SCF= 47 Eeigen=-17381.3900353618264 (Hartree) NormRD= 0.0000000110385 SCF= 48 Eeigen=-17381.3900103626256 (Hartree) NormRD= 0.0000000053791 SCF= 49 Eeigen=-17381.3899928037608 (Hartree) NormRD= 0.0000000026211 SCF= 50 Eeigen=-17381.3899804867469 (Hartree) NormRD= 0.0000000012771 SCF= 51 Eeigen=-17381.3899718581270 (Hartree) NormRD= 0.0000000006222 SCF= 52 Eeigen=-17381.3899658209593 (Hartree) NormRD= 0.0000000003031 SCF= 53 Eeigen=-17381.3899631953900 (Hartree) NormRD= 0.0000000001999 SCF= 54 Eeigen=-17381.3899625483355 (Hartree) NormRD= 0.0000000001778 SCF= 55 Eeigen=-17381.3899624270598 (Hartree) NormRD= 0.0000000001738 SCF= 56 Eeigen=-17381.3899624053556 (Hartree) NormRD= 0.0000000001730 SCF= 57 Eeigen=-17381.3899623949837 (Hartree) NormRD= 0.0000000001727 SCF= 58 Eeigen=-17381.3899623838442 (Hartree) NormRD= 0.0000000001724 SCF= 59 Eeigen=-17381.3899623735269 (Hartree) NormRD= 0.0000000001720 SCF= 60 Eeigen=-17381.3899623626785 (Hartree) NormRD= 0.0000000001717 SCF= 61 Eeigen=-17381.3899623525758 (Hartree) NormRD= 0.0000000001713 SCF= 62 Eeigen=-17381.3899623414727 (Hartree) NormRD= 0.0000000001710 SCF= 63 Eeigen=-17381.3899623314792 (Hartree) NormRD= 0.0000000001706 SCF= 64 Eeigen=-17381.3899623209327 (Hartree) NormRD= 0.0000000001703 SCF= 65 Eeigen=-17381.3899623097714 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4132.9854553258228 n= 2 l= 0 -775.0900944618572 n= 2 l= 1 -662.0243448397457 n= 3 l= 0 -195.9709381228728 n= 3 l= 1 -163.9513710143419 n= 3 l= 2 -131.2565484216623 n= 4 l= 0 -49.7766878378300 n= 4 l= 1 -39.0786547342601 n= 4 l= 2 -26.7591246510600 n= 4 l= 3 -13.6349213150886 n= 5 l= 0 -10.9859693262836 n= 5 l= 1 -7.5979960712249 n= 5 l= 2 -3.6137133418118 n= 5 l= 3 -0.0799432047998 n= 6 l= 0 -1.6417548465927 n= 6 l= 1 -0.8172877373566 n= 6 l= 2 -0.0459798609214 n= 7 l= 0 -0.1008320268878 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17381.3899623097714 Ekin = 31712.3231631272211 EHart = 10430.3037966725060 Exc = -457.5212624438195 Eec = -69346.7002925376873 Etot = Ekin + EHart + Exc + Eec Etot = -27661.5945951817812 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.64102925303370 l mu 0 1 -0.10625878272823 l mu 0 2 0.40217988517738 l mu 0 3 1.18613417548375 l mu 0 4 2.20925443294188 l mu 1 0 -0.81563403661282 l mu 1 1 0.06117614937156 l mu 1 2 0.63006120099532 l mu 1 3 1.49074374940963 l mu 1 4 2.60255247985784 l mu 2 0 -3.60489553830470 l mu 2 1 -0.04690910787817 l mu 2 2 0.35119009035384 l mu 2 3 1.02563747712671 l mu 2 4 1.97059200060012 l mu 3 0 -0.07737144378818 l mu 3 1 0.33606144881439 l mu 3 2 0.88531448225627 l mu 3 3 1.67673219446460 l mu 3 4 2.71761760094750 l mu 4 0 0.53292959261863 l mu 4 1 1.12966980077951 l mu 4 2 1.89460693745381 l mu 4 3 2.87655836645900 l mu 4 4 4.10474241778749 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5