*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Am7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 95 max.ocupied.N 7 total.electron 95.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 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 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=-27167.6923502715472 (Hartree) NormRD=572940.9310221455526 SCF= 2 Eeigen=-21715.7078065339265 (Hartree) NormRD=565856.1644978673430 SCF= 3 Eeigen=-19991.0746377886135 (Hartree) NormRD=439904.2453532374348 SCF= 4 Eeigen=-19727.5961451944422 (Hartree) NormRD=205560.0270923268690 SCF= 5 Eeigen=-19311.1390633851879 (Hartree) NormRD=96452.5887753904681 SCF= 6 Eeigen=-19139.5232544959035 (Hartree) NormRD=45428.7594517804464 SCF= 7 Eeigen=-19036.1477148388985 (Hartree) NormRD=21485.2410548161679 SCF= 8 Eeigen=-18985.2214359835998 (Hartree) NormRD=10198.9355430136820 SCF= 9 Eeigen=-18968.0683374822911 (Hartree) NormRD=4857.5730779944934 SCF= 10 Eeigen=-18968.5780956213021 (Hartree) NormRD=2320.7381028008945 SCF= 11 Eeigen=-18975.4900166734515 (Hartree) NormRD=1112.0116730806242 SCF= 12 Eeigen=-18982.5301826583673 (Hartree) NormRD=534.2887302806175 SCF= 13 Eeigen=-18987.4175257005518 (Hartree) NormRD=257.3311050732120 SCF= 14 Eeigen=-18990.1662422361078 (Hartree) NormRD=124.1954292899523 SCF= 15 Eeigen=-18991.4926962597128 (Hartree) NormRD= 60.0422394223887 SCF= 16 Eeigen=-18992.0297518160951 (Hartree) NormRD= 29.0687861743454 SCF= 17 Eeigen=-18992.1743682256674 (Hartree) NormRD= 14.0905199960166 SCF= 18 Eeigen=-18992.1420804530972 (Hartree) NormRD= 6.8366040561899 SCF= 19 Eeigen=-18992.0424190572194 (Hartree) NormRD= 3.3198973159982 SCF= 20 Eeigen=-18991.9302582038836 (Hartree) NormRD= 1.6132886213929 SCF= 21 Eeigen=-18991.8260030942220 (Hartree) NormRD= 0.7844435311306 SCF= 22 Eeigen=-18991.7376769113107 (Hartree) NormRD= 0.3816196164687 SCF= 23 Eeigen=-18991.6670723524585 (Hartree) NormRD= 0.1857313308234 SCF= 24 Eeigen=-18991.6122895479093 (Hartree) NormRD= 0.0904262994574 SCF= 25 Eeigen=-18991.5707485727944 (Hartree) NormRD= 0.0440385336237 SCF= 26 Eeigen=-18991.5395922360767 (Hartree) NormRD= 0.0214542164097 SCF= 27 Eeigen=-18991.5167483043442 (Hartree) NormRD= 0.0104530109577 SCF= 28 Eeigen=-18991.4999210504939 (Hartree) NormRD= 0.0050937608924 SCF= 29 Eeigen=-18991.4876305886137 (Hartree) NormRD= 0.0024824916531 SCF= 30 Eeigen=-18991.4787246453707 (Hartree) NormRD= 0.0012099763864 SCF= 31 Eeigen=-18991.4722942485096 (Hartree) NormRD= 0.0005897855164 SCF= 32 Eeigen=-18991.4676714472298 (Hartree) NormRD= 0.0002874945346 SCF= 33 Eeigen=-18991.4643600984964 (Hartree) NormRD= 0.0001401441285 SCF= 34 Eeigen=-18991.4619956082533 (Hartree) NormRD= 0.0000683158872 SCF= 35 Eeigen=-18991.4603161273299 (Hartree) NormRD= 0.0000333016906 SCF= 36 Eeigen=-18991.4591217628113 (Hartree) NormRD= 0.0000162331181 SCF= 37 Eeigen=-18991.4582752642091 (Hartree) NormRD= 0.0000079126966 SCF= 38 Eeigen=-18991.4576766159735 (Hartree) NormRD= 0.0000038568290 SCF= 39 Eeigen=-18991.4572540579102 (Hartree) NormRD= 0.0000018798212 SCF= 40 Eeigen=-18991.4569563213336 (Hartree) NormRD= 0.0000009161795 SCF= 41 Eeigen=-18991.4567468812311 (Hartree) NormRD= 0.0000004465135 SCF= 42 Eeigen=-18991.4565955891121 (Hartree) NormRD= 0.0000002175836 SCF= 43 Eeigen=-18991.4564950998902 (Hartree) NormRD= 0.0000001060273 SCF= 44 Eeigen=-18991.4564233803358 (Hartree) NormRD= 0.0000000516628 SCF= 45 Eeigen=-18991.4563731430899 (Hartree) NormRD= 0.0000000251715 SCF= 46 Eeigen=-18991.4563380554464 (Hartree) NormRD= 0.0000000122634 SCF= 47 Eeigen=-18991.4563135797762 (Hartree) NormRD= 0.0000000059743 SCF= 48 Eeigen=-18991.4562965264377 (Hartree) NormRD= 0.0000000029103 SCF= 49 Eeigen=-18991.4562846577319 (Hartree) NormRD= 0.0000000014176 SCF= 50 Eeigen=-18991.4562764068287 (Hartree) NormRD= 0.0000000006905 SCF= 51 Eeigen=-18991.4562706769248 (Hartree) NormRD= 0.0000000003363 SCF= 52 Eeigen=-18991.4562679326664 (Hartree) NormRD= 0.0000000002106 SCF= 53 Eeigen=-18991.4562672053762 (Hartree) NormRD= 0.0000000001821 SCF= 54 Eeigen=-18991.4562670631640 (Hartree) NormRD= 0.0000000001768 SCF= 55 Eeigen=-18991.4562670376872 (Hartree) NormRD= 0.0000000001758 SCF= 56 Eeigen=-18991.4562670281121 (Hartree) NormRD= 0.0000000001754 SCF= 57 Eeigen=-18991.4562670185769 (Hartree) NormRD= 0.0000000001751 SCF= 58 Eeigen=-18991.4562670091000 (Hartree) NormRD= 0.0000000001747 SCF= 59 Eeigen=-18991.4562669998777 (Hartree) NormRD= 0.0000000001744 SCF= 60 Eeigen=-18991.4562669902843 (Hartree) NormRD= 0.0000000001740 SCF= 61 Eeigen=-18991.4562669809602 (Hartree) NormRD= 0.0000000001737 SCF= 62 Eeigen=-18991.4562669711631 (Hartree) NormRD= 0.0000000001733 SCF= 63 Eeigen=-18991.4562669617662 (Hartree) NormRD= 0.0000000001730 SCF= 64 Eeigen=-18991.4562669523038 (Hartree) NormRD= 0.0000000001726 SCF= 65 Eeigen=-18991.4562669428306 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4500.7049431417163 n= 2 l= 0 -853.5214514770230 n= 2 l= 1 -716.3887439931912 n= 3 l= 0 -217.9402956174314 n= 3 l= 1 -179.7490838503700 n= 3 l= 2 -144.0442298090894 n= 4 l= 0 -56.3936223453870 n= 4 l= 1 -43.7573220979693 n= 4 l= 2 -30.2662941410759 n= 4 l= 3 -16.1230715915140 n= 5 l= 0 -12.5850053789660 n= 5 l= 1 -8.5446560860801 n= 5 l= 2 -4.0700799558742 n= 5 l= 3 -0.0574362517435 n= 6 l= 0 -1.7634375129999 n= 6 l= 1 -0.8128563207333 n= 7 l= 0 -0.0958434009624 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18991.4562669428306 Ekin = 35294.0969118690191 EHart = 11284.4423850436469 Exc = -486.0447424201854 Eec = -76208.8881215752044 Etot = Ekin + EHart + Exc + Eec Etot = -30116.3935670827232 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.76231420523206 l mu 0 1 -0.09846927744523 l mu 0 2 0.39878075938916 l mu 0 3 1.18149178347366 l mu 0 4 2.22617486322464 l mu 1 0 -0.81134240812189 l mu 1 1 0.06926171814129 l mu 1 2 0.62760541063061 l mu 1 3 1.47650662192450 l mu 1 4 2.57751894982053 l mu 2 0 -0.00532834468156 l mu 2 1 0.36946484792304 l mu 2 2 1.02999868788898 l mu 2 3 1.94550529077411 l mu 2 4 3.08689108696406 l mu 3 0 -0.05351086130256 l mu 3 1 0.34738850775930 l mu 3 2 0.89795425177745 l mu 3 3 1.68686287839096 l mu 3 4 2.72703359505305 l mu 4 0 0.54988504034086 l mu 4 1 1.17298758681476 l mu 4 2 1.97194209080512 l mu 4 3 2.98588115699197 l mu 4 4 4.24150023400200 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5