*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lr11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 103 max.ocupied.N 7 total.electron 103.0000 valence.electron 25.0000 <<< 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=-35501.4417317480620 (Hartree) NormRD=869887.3518322508316 SCF= 2 Eeigen=-28300.8467174565012 (Hartree) NormRD=848743.9017279510153 SCF= 3 Eeigen=-24536.1905149992745 (Hartree) NormRD=732583.3331630594330 SCF= 4 Eeigen=-24202.7492547283073 (Hartree) NormRD=344820.0489741889760 SCF= 5 Eeigen=-23838.9671486111874 (Hartree) NormRD=162288.5740462341928 SCF= 6 Eeigen=-23633.7915607859723 (Hartree) NormRD=76790.4926790248865 SCF= 7 Eeigen=-23512.1657680229000 (Hartree) NormRD=36474.1867324082050 SCF= 8 Eeigen=-23456.1369286783811 (Hartree) NormRD=17384.7150257411849 SCF= 9 Eeigen=-23441.4866747166307 (Hartree) NormRD=8312.3193472702133 SCF= 10 Eeigen=-23446.3595774038404 (Hartree) NormRD=3986.3134141609726 SCF= 11 Eeigen=-23456.0758057899911 (Hartree) NormRD=1917.0299520619453 SCF= 12 Eeigen=-23464.0303687436281 (Hartree) NormRD=924.1859299833303 SCF= 13 Eeigen=-23469.0817041576265 (Hartree) NormRD=446.4742637961821 SCF= 14 Eeigen=-23472.0495994956582 (Hartree) NormRD=216.0636668629658 SCF= 15 Eeigen=-23473.8266650914811 (Hartree) NormRD=104.6993220345278 SCF= 16 Eeigen=-23474.9522751126569 (Hartree) NormRD= 50.7925702436804 SCF= 17 Eeigen=-23475.7007691894178 (Hartree) NormRD= 24.6624899031000 SCF= 18 Eeigen=-23476.2072613383825 (Hartree) NormRD= 11.9840096021373 SCF= 19 Eeigen=-23476.5486569535315 (Hartree) NormRD= 5.8268984878875 SCF= 20 Eeigen=-23476.7772093898857 (Hartree) NormRD= 2.8346095259786 SCF= 21 Eeigen=-23476.9275593618331 (Hartree) NormRD= 1.3795454930059 SCF= 22 Eeigen=-23477.0251055982626 (Hartree) NormRD= 0.6716366749801 SCF= 23 Eeigen=-23477.0874268511143 (Hartree) NormRD= 0.3270873848552 SCF= 24 Eeigen=-23477.1262199064295 (Hartree) NormRD= 0.1593294612125 SCF= 25 Eeigen=-23477.1504044881731 (Hartree) NormRD= 0.0776273201657 SCF= 26 Eeigen=-23477.1651667965598 (Hartree) NormRD= 0.0378269850851 SCF= 27 Eeigen=-23477.1740848297341 (Hartree) NormRD= 0.0184349967486 SCF= 28 Eeigen=-23477.1792391371891 (Hartree) NormRD= 0.0089851364615 SCF= 29 Eeigen=-23477.1821441308603 (Hartree) NormRD= 0.0043796103042 SCF= 30 Eeigen=-23477.1837077832351 (Hartree) NormRD= 0.0021348413999 SCF= 31 Eeigen=-23477.1844924522593 (Hartree) NormRD= 0.0010406546158 SCF= 32 Eeigen=-23477.1848358448660 (Hartree) NormRD= 0.0005072839085 SCF= 33 Eeigen=-23477.1849370182244 (Hartree) NormRD= 0.0002472821181 SCF= 34 Eeigen=-23477.1849204246137 (Hartree) NormRD= 0.0001205386319 SCF= 35 Eeigen=-23477.1848512832257 (Hartree) NormRD= 0.0000587553133 SCF= 36 Eeigen=-23477.1847656143837 (Hartree) NormRD= 0.0000286385866 SCF= 37 Eeigen=-23477.1846816741854 (Hartree) NormRD= 0.0000139584245 SCF= 38 Eeigen=-23477.1846075987414 (Hartree) NormRD= 0.0000068029768 SCF= 39 Eeigen=-23477.1845460298937 (Hartree) NormRD= 0.0000033154102 SCF= 40 Eeigen=-23477.1844968185396 (Hartree) NormRD= 0.0000016156584 SCF= 41 Eeigen=-23477.1844585614454 (Hartree) NormRD= 0.0000007872897 SCF= 42 Eeigen=-23477.1844294351031 (Hartree) NormRD= 0.0000003836112 SCF= 43 Eeigen=-23477.1844076223169 (Hartree) NormRD= 0.0000001869042 SCF= 44 Eeigen=-23477.1843915040226 (Hartree) NormRD= 0.0000000910578 SCF= 45 Eeigen=-23477.1843797277215 (Hartree) NormRD= 0.0000000443594 SCF= 46 Eeigen=-23477.1843712070586 (Hartree) NormRD= 0.0000000216085 SCF= 47 Eeigen=-23477.1843650953233 (Hartree) NormRD= 0.0000000105253 SCF= 48 Eeigen=-23477.1843607447991 (Hartree) NormRD= 0.0000000051264 SCF= 49 Eeigen=-23477.1843576705069 (Hartree) NormRD= 0.0000000024967 SCF= 50 Eeigen=-23477.1843555131200 (Hartree) NormRD= 0.0000000012159 SCF= 51 Eeigen=-23477.1843540087502 (Hartree) NormRD= 0.0000000005921 SCF= 52 Eeigen=-23477.1843529666148 (Hartree) NormRD= 0.0000000002883 SCF= 53 Eeigen=-23477.1843525416371 (Hartree) NormRD= 0.0000000001944 SCF= 54 Eeigen=-23477.1843524423712 (Hartree) NormRD= 0.0000000001748 SCF= 55 Eeigen=-23477.1843524237411 (Hartree) NormRD= 0.0000000001713 SCF= 56 Eeigen=-23477.1843524206561 (Hartree) NormRD= 0.0000000001707 SCF= 57 Eeigen=-23477.1843524190372 (Hartree) NormRD= 0.0000000001704 SCF= 58 Eeigen=-23477.1843524172364 (Hartree) NormRD= 0.0000000001700 SCF= 59 Eeigen=-23477.1843524154683 (Hartree) NormRD= 0.0000000001697 SCF= 60 Eeigen=-23477.1843524133910 (Hartree) NormRD= 0.0000000001694 SCF= 61 Eeigen=-23477.1843524115975 (Hartree) NormRD= 0.0000000001690 SCF= 62 Eeigen=-23477.1843524100477 (Hartree) NormRD= 0.0000000001687 SCF= 63 Eeigen=-23477.1843524081887 (Hartree) NormRD= 0.0000000001683 SCF= 64 Eeigen=-23477.1843524061514 (Hartree) NormRD= 0.0000000001680 SCF= 65 Eeigen=-23477.1843524045253 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5461.1856164765904 n= 2 l= 0 -1069.6533970725322 n= 2 l= 1 -875.1606643861285 n= 3 l= 0 -280.0141130788442 n= 3 l= 1 -226.7386074450902 n= 3 l= 2 -181.6767062680040 n= 4 l= 0 -75.6581517790887 n= 4 l= 1 -58.0669277181395 n= 4 l= 2 -40.9875547821857 n= 4 l= 3 -23.9483402969827 n= 5 l= 0 -17.5830366008523 n= 5 l= 1 -11.7792097069847 n= 5 l= 2 -5.8435610677386 n= 5 l= 3 -0.4374312357436 n= 6 l= 0 -2.4621756303668 n= 6 l= 1 -1.1147473807933 n= 6 l= 2 -0.0586580300994 n= 7 l= 0 -0.1863753188058 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23477.1843524045253 Ekin = 44667.8353619523550 EHart = 13745.3920591725164 Exc = -564.0040993058660 Eec = -94886.5782291616924 Etot = Ekin + EHart + Exc + Eec Etot = -37037.3549073426839 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.46124348528044 l mu 0 1 -0.20046755238896 l mu 0 2 0.04114959315373 l mu 0 3 0.27867242629211 l mu 0 4 0.62784869734742 l mu 1 0 -1.11336393259696 l mu 1 1 -0.03987776096525 l mu 1 2 0.13674840650549 l mu 1 3 0.41351615166867 l mu 1 4 0.79804204208022 l mu 2 0 -0.05804282469892 l mu 2 1 0.09752479213650 l mu 2 2 0.31697734246602 l mu 2 3 0.64149286612877 l mu 2 4 1.06574220260558 l mu 3 0 -0.42804075379526 l mu 3 1 0.13684334308543 l mu 3 2 0.33672889753871 l mu 3 3 0.62611723783525 l mu 3 4 1.00653845503178 l mu 4 0 0.22878347299154 l mu 4 1 0.48489613904388 l mu 4 2 0.82298790392815 l mu 4 3 1.23925290617760 l mu 4 4 1.73233895803016 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5