*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name U11.0 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 2.565 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 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 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=-24358.2025640655556 (Hartree) NormRD=461910.7082230125088 SCF= 2 Eeigen=-19535.8396122822887 (Hartree) NormRD=468330.8844708274701 SCF= 3 Eeigen=-18286.2308717302003 (Hartree) NormRD=434325.9565615835600 SCF= 4 Eeigen=-18293.2336815635244 (Hartree) NormRD=421994.7242952341912 SCF= 5 Eeigen=-18743.7914862458128 (Hartree) NormRD=197432.1359857889183 SCF= 6 Eeigen=-17947.4296959032836 (Hartree) NormRD=91205.3271771793079 SCF= 7 Eeigen=-17638.7864919512031 (Hartree) NormRD=42726.9629764655838 SCF= 8 Eeigen=-17490.4703036759347 (Hartree) NormRD=20150.5522277440396 SCF= 9 Eeigen=-17413.1444799466153 (Hartree) NormRD=9533.7605942305490 SCF= 10 Eeigen=-17378.9795482830959 (Hartree) NormRD=4524.4329348261081 SCF= 11 Eeigen=-17368.1629342168162 (Hartree) NormRD=2153.4478669482346 SCF= 12 Eeigen=-17368.1832754540956 (Hartree) NormRD=1027.8741600686014 SCF= 13 Eeigen=-17372.0320432745757 (Hartree) NormRD=491.9536830750177 SCF= 14 Eeigen=-17376.3291773290694 (Hartree) NormRD=236.0550832546044 SCF= 15 Eeigen=-17379.8218924219545 (Hartree) NormRD=113.5304319977713 SCF= 16 Eeigen=-17382.3042483823046 (Hartree) NormRD= 54.7145263535807 SCF= 17 Eeigen=-17383.9538647794543 (Hartree) NormRD= 26.4172053502226 SCF= 18 Eeigen=-17385.0117846210633 (Hartree) NormRD= 12.7741294178299 SCF= 19 Eeigen=-17385.6771869732838 (Hartree) NormRD= 6.1852122322867 SCF= 20 Eeigen=-17386.0917228129911 (Hartree) NormRD= 2.9983329647350 SCF= 21 Eeigen=-17386.3489245411656 (Hartree) NormRD= 1.4548785922661 SCF= 22 Eeigen=-17386.5070216472086 (Hartree) NormRD= 0.7065416564013 SCF= 23 Eeigen=-17386.6041780759006 (Hartree) NormRD= 0.3433789905122 SCF= 24 Eeigen=-17386.6636687221107 (Hartree) NormRD= 0.1670381366755 SCF= 25 Eeigen=-17386.6999206516339 (Hartree) NormRD= 0.0812687528349 SCF= 26 Eeigen=-17386.7216758835748 (Hartree) NormRD= 0.0395567645928 SCF= 27 Eeigen=-17386.7345779144925 (Hartree) NormRD= 0.0192608818652 SCF= 28 Eeigen=-17386.7421020865804 (Hartree) NormRD= 0.0093812938350 SCF= 29 Eeigen=-17386.7464022516979 (Hartree) NormRD= 0.0045704282048 SCF= 30 Eeigen=-17386.7487782585340 (Hartree) NormRD= 0.0022270918801 SCF= 31 Eeigen=-17386.7500350073351 (Hartree) NormRD= 0.0010853970755 SCF= 32 Eeigen=-17386.7506510894164 (Hartree) NormRD= 0.0005290454029 SCF= 33 Eeigen=-17386.7509065566519 (Hartree) NormRD= 0.0002578919034 SCF= 34 Eeigen=-17386.7509779433931 (Hartree) NormRD= 0.0001257220895 SCF= 35 Eeigen=-17386.7509584693180 (Hartree) NormRD= 0.0000612921360 SCF= 36 Eeigen=-17386.7509005096617 (Hartree) NormRD= 0.0000298819422 SCF= 37 Eeigen=-17386.7508319087283 (Hartree) NormRD= 0.0000145685622 SCF= 38 Eeigen=-17386.7507663254291 (Hartree) NormRD= 0.0000071026820 SCF= 39 Eeigen=-17386.7507095249821 (Hartree) NormRD= 0.0000034627481 SCF= 40 Eeigen=-17386.7506630896423 (Hartree) NormRD= 0.0000016881382 SCF= 41 Eeigen=-17386.7506265573393 (Hartree) NormRD= 0.0000008229630 SCF= 42 Eeigen=-17386.7505986014439 (Hartree) NormRD= 0.0000004011761 SCF= 43 Eeigen=-17386.7505776589969 (Hartree) NormRD= 0.0000001955555 SCF= 44 Eeigen=-17386.7505622380340 (Hartree) NormRD= 0.0000000953198 SCF= 45 Eeigen=-17386.7505510450428 (Hartree) NormRD= 0.0000000464594 SCF= 46 Eeigen=-17386.7505430229830 (Hartree) NormRD= 0.0000000226433 SCF= 47 Eeigen=-17386.7505373381573 (Hartree) NormRD= 0.0000000110352 SCF= 48 Eeigen=-17386.7505333524095 (Hartree) NormRD= 0.0000000053777 SCF= 49 Eeigen=-17386.7505305861996 (Hartree) NormRD= 0.0000000026205 SCF= 50 Eeigen=-17386.7505286860323 (Hartree) NormRD= 0.0000000012769 SCF= 51 Eeigen=-17386.7505273938077 (Hartree) NormRD= 0.0000000006221 SCF= 52 Eeigen=-17386.7505265247637 (Hartree) NormRD= 0.0000000003031 SCF= 53 Eeigen=-17386.7505261657934 (Hartree) NormRD= 0.0000000001999 SCF= 54 Eeigen=-17386.7505260797298 (Hartree) NormRD= 0.0000000001778 SCF= 55 Eeigen=-17386.7505260637445 (Hartree) NormRD= 0.0000000001738 SCF= 56 Eeigen=-17386.7505260609905 (Hartree) NormRD= 0.0000000001731 SCF= 57 Eeigen=-17386.7505260596008 (Hartree) NormRD= 0.0000000001727 SCF= 58 Eeigen=-17386.7505260586513 (Hartree) NormRD= 0.0000000001724 SCF= 59 Eeigen=-17386.7505260567414 (Hartree) NormRD= 0.0000000001720 SCF= 60 Eeigen=-17386.7505260554244 (Hartree) NormRD= 0.0000000001717 SCF= 61 Eeigen=-17386.7505260540420 (Hartree) NormRD= 0.0000000001713 SCF= 62 Eeigen=-17386.7505260526668 (Hartree) NormRD= 0.0000000001710 SCF= 63 Eeigen=-17386.7505260517682 (Hartree) NormRD= 0.0000000001706 SCF= 64 Eeigen=-17386.7505260503785 (Hartree) NormRD= 0.0000000001703 SCF= 65 Eeigen=-17386.7505260484468 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4133.1054165213118 n= 2 l= 0 -775.1670987206530 n= 2 l= 1 -662.0942702143145 n= 3 l= 0 -196.0301836241503 n= 3 l= 1 -164.0164674693592 n= 3 l= 2 -131.3117098325775 n= 4 l= 0 -49.8316251308563 n= 4 l= 1 -39.1371134546984 n= 4 l= 2 -26.8159830130081 n= 4 l= 3 -13.6875875259271 n= 5 l= 0 -11.0400814370720 n= 5 l= 1 -7.6534100455524 n= 5 l= 2 -3.6687253893646 n= 5 l= 3 -0.1321995057929 n= 6 l= 0 -1.6949641501054 n= 6 l= 1 -0.8688663753382 n= 6 l= 2 -0.0946306183732 n= 7 l= 0 -0.1546923381707 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17386.7505260484468 Ekin = 31711.4396049598145 EHart = 10425.7595604705966 Exc = -457.4630324457590 Eec = -69342.1640411510889 Etot = Ekin + EHart + Exc + Eec Etot = -27662.4279081664354 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.69420780526185 l mu 0 1 -0.15910945806172 l mu 0 2 0.06100910023051 l mu 0 3 0.32210907717466 l mu 0 4 0.69606302917879 l mu 1 0 -0.86713222510951 l mu 1 1 -0.04001098481790 l mu 1 2 0.14857130288876 l mu 1 3 0.44231480808624 l mu 1 4 0.84579011034003 l mu 2 0 -3.65957389250650 l mu 2 1 -0.09553519444949 l mu 2 2 0.08834971971648 l mu 2 3 0.31735147847367 l mu 2 4 0.65493501112960 l mu 3 0 -0.12950090820657 l mu 3 1 0.12588304607345 l mu 3 2 0.32785549359003 l mu 3 3 0.62395684408662 l mu 3 4 1.01306875403970 l mu 4 0 0.21747546406765 l mu 4 1 0.46441317554475 l mu 4 2 0.78822926909513 l mu 4 3 1.18472156622937 l mu 4 4 1.65759054975514 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5