*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cf10.0 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 2.485 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 10.00000 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=-30148.1437810473981 (Hartree) NormRD=674521.6690039605601 SCF= 2 Eeigen=-23964.8181836801450 (Hartree) NormRD=661149.4255651279818 SCF= 3 Eeigen=-21621.7483905428344 (Hartree) NormRD=553471.1516676782630 SCF= 4 Eeigen=-21357.2042290017707 (Hartree) NormRD=259320.4295582749473 SCF= 5 Eeigen=-20939.4752850047298 (Hartree) NormRD=121715.1466279191372 SCF= 6 Eeigen=-20751.0161735574402 (Hartree) NormRD=57406.3854396869210 SCF= 7 Eeigen=-20638.2611045326121 (Hartree) NormRD=27184.8454526583664 SCF= 8 Eeigen=-20584.4582550828127 (Hartree) NormRD=12920.1971468901393 SCF= 9 Eeigen=-20568.4826633628036 (Hartree) NormRD=6160.8724463610733 SCF= 10 Eeigen=-20571.5414974738924 (Hartree) NormRD=2946.8577438265565 SCF= 11 Eeigen=-20580.4846314748465 (Hartree) NormRD=1413.6486475747151 SCF= 12 Eeigen=-20588.4878627631369 (Hartree) NormRD=679.9691709596509 SCF= 13 Eeigen=-20593.6813559969887 (Hartree) NormRD=327.8270341521153 SCF= 14 Eeigen=-20596.5694568600447 (Hartree) NormRD=158.3583637129698 SCF= 15 Eeigen=-20598.0604478680907 (Hartree) NormRD= 76.6159482966939 SCF= 16 Eeigen=-20598.8009807025956 (Hartree) NormRD= 37.1174516264785 SCF= 17 Eeigen=-20599.1597841085313 (Hartree) NormRD= 18.0007270471173 SCF= 18 Eeigen=-20599.3282025633162 (Hartree) NormRD= 8.7377628666675 SCF= 19 Eeigen=-20599.4047086909741 (Hartree) NormRD= 4.2445746517123 SCF= 20 Eeigen=-20599.4368636565123 (Hartree) NormRD= 2.0632459948537 SCF= 21 Eeigen=-20599.4487077889135 (Hartree) NormRD= 1.0034860888623 SCF= 22 Eeigen=-20599.4522512151234 (Hartree) NormRD= 0.4882733416788 SCF= 23 Eeigen=-20599.4519296112812 (Hartree) NormRD= 0.2376744800697 SCF= 24 Eeigen=-20599.4502629999151 (Hartree) NormRD= 0.1157297184610 SCF= 25 Eeigen=-20599.4487278789275 (Hartree) NormRD= 0.0563666706170 SCF= 26 Eeigen=-20599.4468944168693 (Hartree) NormRD= 0.0274596261947 SCF= 27 Eeigen=-20599.4453760488104 (Hartree) NormRD= 0.0133796422052 SCF= 28 Eeigen=-20599.4441423948010 (Hartree) NormRD= 0.0065201230569 SCF= 29 Eeigen=-20599.4432013496335 (Hartree) NormRD= 0.0031777139320 SCF= 30 Eeigen=-20599.4424908856236 (Hartree) NormRD= 0.0015488499969 SCF= 31 Eeigen=-20599.4419627573516 (Hartree) NormRD= 0.0007549686103 SCF= 32 Eeigen=-20599.4415762912176 (Hartree) NormRD= 0.0003680139634 SCF= 33 Eeigen=-20599.4412972807841 (Hartree) NormRD= 0.0001793939131 SCF= 34 Eeigen=-20599.4410983980379 (Hartree) NormRD= 0.0000874485014 SCF= 35 Eeigen=-20599.4409584032583 (Hartree) NormRD= 0.0000426277628 SCF= 36 Eeigen=-20599.4408611239232 (Hartree) NormRD= 0.0000207789375 SCF= 37 Eeigen=-20599.4407944467021 (Hartree) NormRD= 0.0000101283947 SCF= 38 Eeigen=-20599.4407494295992 (Hartree) NormRD= 0.0000049367480 SCF= 39 Eeigen=-20599.4407195559652 (Hartree) NormRD= 0.0000024061437 SCF= 40 Eeigen=-20599.4407001332838 (Hartree) NormRD= 0.0000011726815 SCF= 41 Eeigen=-20599.4406878238551 (Hartree) NormRD= 0.0000005714979 SCF= 42 Eeigen=-20599.4406802811463 (Hartree) NormRD= 0.0000002784990 SCF= 43 Eeigen=-20599.4406758759651 (Hartree) NormRD= 0.0000001357083 SCF= 44 Eeigen=-20599.4406734907097 (Hartree) NormRD= 0.0000000661244 SCF= 45 Eeigen=-20599.4406723712564 (Hartree) NormRD= 0.0000000322173 SCF= 46 Eeigen=-20599.4406720149564 (Hartree) NormRD= 0.0000000156960 SCF= 47 Eeigen=-20599.4406720952757 (Hartree) NormRD= 0.0000000076464 SCF= 48 Eeigen=-20599.4406724030705 (Hartree) NormRD= 0.0000000037248 SCF= 49 Eeigen=-20599.4406728090107 (Hartree) NormRD= 0.0000000018143 SCF= 50 Eeigen=-20599.4406732369825 (Hartree) NormRD= 0.0000000008837 SCF= 51 Eeigen=-20599.4406736446399 (Hartree) NormRD= 0.0000000004304 SCF= 52 Eeigen=-20599.4406739677106 (Hartree) NormRD= 0.0000000002312 SCF= 53 Eeigen=-20599.4406740897030 (Hartree) NormRD= 0.0000000001811 SCF= 54 Eeigen=-20599.4406741165803 (Hartree) NormRD= 0.0000000001716 SCF= 55 Eeigen=-20599.4406741212879 (Hartree) NormRD= 0.0000000001700 SCF= 56 Eeigen=-20599.4406741220191 (Hartree) NormRD= 0.0000000001697 SCF= 57 Eeigen=-20599.4406741232924 (Hartree) NormRD= 0.0000000001693 SCF= 58 Eeigen=-20599.4406741243329 (Hartree) NormRD= 0.0000000001690 SCF= 59 Eeigen=-20599.4406741250095 (Hartree) NormRD= 0.0000000001686 SCF= 60 Eeigen=-20599.4406741259991 (Hartree) NormRD= 0.0000000001683 SCF= 61 Eeigen=-20599.4406741272760 (Hartree) NormRD= 0.0000000001680 SCF= 62 Eeigen=-20599.4406741282874 (Hartree) NormRD= 0.0000000001676 SCF= 63 Eeigen=-20599.4406741292551 (Hartree) NormRD= 0.0000000001673 SCF= 64 Eeigen=-20599.4406741302300 (Hartree) NormRD= 0.0000000001669 SCF= 65 Eeigen=-20599.4406741309103 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4845.8092213973578 n= 2 l= 0 -930.2317685266623 n= 2 l= 1 -773.6815480524751 n= 3 l= 0 -239.8994505603356 n= 3 l= 1 -196.5979402131716 n= 3 l= 2 -157.6156114060366 n= 4 l= 0 -63.1695041969063 n= 4 l= 1 -48.8535048634813 n= 4 l= 2 -34.0978716747266 n= 4 l= 3 -18.8977860097357 n= 5 l= 0 -14.3156032784832 n= 5 l= 1 -9.6743682904711 n= 5 l= 2 -4.6787197875342 n= 5 l= 3 -0.1568742991118 n= 6 l= 0 -1.9839139524449 n= 6 l= 1 -0.9043324198977 n= 7 l= 0 -0.1459057295761 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20599.4406741309103 Ekin = 38605.7951927577305 EHart = 12169.2731236642139 Exc = -514.4274529456438 Eec = -82860.4886659342737 Etot = Ekin + EHart + Exc + Eec Etot = -32599.8478024579745 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.98300498255266 l mu 0 1 -0.14990618714772 l mu 0 2 0.09115769252850 l mu 0 3 0.41128429478467 l mu 0 4 0.86617475925429 l mu 1 0 -0.90289022360233 l mu 1 1 -0.02205631012409 l mu 1 2 0.20361170537017 l mu 1 3 0.56331389736698 l mu 1 4 1.05341521061898 l mu 2 0 -0.03451462585733 l mu 2 1 0.13552566995601 l mu 2 2 0.41807000407815 l mu 2 3 0.82833134094283 l mu 2 4 1.35932478758790 l mu 3 0 -0.15111413388763 l mu 3 1 0.16186160042957 l mu 3 2 0.41435586473784 l mu 3 3 0.77624874124527 l mu 3 4 1.24977644216460 l mu 4 0 0.27067122136131 l mu 4 1 0.58228226352235 l mu 4 2 0.98904833877592 l mu 4 3 1.48660454625515 l mu 4 4 2.07856031978528 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5