*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Es7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 99 max.ocupied.N 7 total.electron 99.0000 valence.electron 21.0000 <<< 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=-31183.3944574883280 (Hartree) NormRD=710639.0209551880835 SCF= 2 Eeigen=-24762.6543524129374 (Hartree) NormRD=695712.0235915945377 SCF= 3 Eeigen=-22188.2512247297745 (Hartree) NormRD=587011.6731802594149 SCF= 4 Eeigen=-21920.1154035821201 (Hartree) NormRD=275252.6063501206227 SCF= 5 Eeigen=-21493.5970081482883 (Hartree) NormRD=129269.7351379638858 SCF= 6 Eeigen=-21302.2198633946791 (Hartree) NormRD=61004.8483564856870 SCF= 7 Eeigen=-21188.2302120638087 (Hartree) NormRD=28904.4852420077732 SCF= 8 Eeigen=-21134.6214452699242 (Hartree) NormRD=13744.5578682040359 SCF= 9 Eeigen=-21119.5890304364293 (Hartree) NormRD=6557.1860536194145 SCF= 10 Eeigen=-21123.5999352439030 (Hartree) NormRD=3137.9296960114430 SCF= 11 Eeigen=-21133.0185586705811 (Hartree) NormRD=1506.0486408598683 SCF= 12 Eeigen=-21140.9550265912585 (Hartree) NormRD=724.7685948874412 SCF= 13 Eeigen=-21145.7446959716144 (Hartree) NormRD=349.5902334683655 SCF= 14 Eeigen=-21148.0943634779032 (Hartree) NormRD=168.9455310220762 SCF= 15 Eeigen=-21149.0281970852411 (Hartree) NormRD= 81.7705715536411 SCF= 16 Eeigen=-21149.2529928142540 (Hartree) NormRD= 39.6287125617982 SCF= 17 Eeigen=-21149.1661353198797 (Hartree) NormRD= 19.2246428106919 SCF= 18 Eeigen=-21148.9674406270788 (Hartree) NormRD= 9.3342911097630 SCF= 19 Eeigen=-21148.7514318401008 (Hartree) NormRD= 4.5355297692951 SCF= 20 Eeigen=-21148.5583343510953 (Hartree) NormRD= 2.2051025263706 SCF= 21 Eeigen=-21148.3990992298677 (Hartree) NormRD= 1.0726346449520 SCF= 22 Eeigen=-21148.2739034702790 (Hartree) NormRD= 0.5219909522161 SCF= 23 Eeigen=-21148.1779995866673 (Hartree) NormRD= 0.2541141523031 SCF= 24 Eeigen=-21148.1064522822235 (Hartree) NormRD= 0.1237442636879 SCF= 25 Eeigen=-21148.0537154539961 (Hartree) NormRD= 0.0602738467502 SCF= 26 Eeigen=-21148.0152114008415 (Hartree) NormRD= 0.0293643586994 SCF= 27 Eeigen=-21147.9873032631440 (Hartree) NormRD= 0.0143081239343 SCF= 28 Eeigen=-21147.9671954717851 (Hartree) NormRD= 0.0069726914282 SCF= 29 Eeigen=-21147.9527752600916 (Hartree) NormRD= 0.0033982903189 SCF= 30 Eeigen=-21147.9424653759488 (Hartree) NormRD= 0.0016563477723 SCF= 31 Eeigen=-21147.9351246435363 (Hartree) NormRD= 0.0008073534367 SCF= 32 Eeigen=-21147.9299091402063 (Hartree) NormRD= 0.0003935391134 SCF= 33 Eeigen=-21147.9262081742709 (Hartree) NormRD= 0.0001918303645 SCF= 34 Eeigen=-21147.9235944995853 (Hartree) NormRD= 0.0000935073480 SCF= 35 Eeigen=-21147.9217493072392 (Hartree) NormRD= 0.0000455792705 SCF= 36 Eeigen=-21147.9204489037220 (Hartree) NormRD= 0.0000222166025 SCF= 37 Eeigen=-21147.9195339298094 (Hartree) NormRD= 0.0000108286085 SCF= 38 Eeigen=-21147.9188911245765 (Hartree) NormRD= 0.0000052777536 SCF= 39 Eeigen=-21147.9184401762213 (Hartree) NormRD= 0.0000025721979 SCF= 40 Eeigen=-21147.9181242525847 (Hartree) NormRD= 0.0000012535343 SCF= 41 Eeigen=-21147.9179032124266 (Hartree) NormRD= 0.0000006108616 SCF= 42 Eeigen=-21147.9177487536253 (Hartree) NormRD= 0.0000002976616 SCF= 43 Eeigen=-21147.9176409522042 (Hartree) NormRD= 0.0000001450358 SCF= 44 Eeigen=-21147.9175658040549 (Hartree) NormRD= 0.0000000706642 SCF= 45 Eeigen=-21147.9175134791221 (Hartree) NormRD= 0.0000000344266 SCF= 46 Eeigen=-21147.9174770875907 (Hartree) NormRD= 0.0000000167710 SCF= 47 Eeigen=-21147.9174518063701 (Hartree) NormRD= 0.0000000081695 SCF= 48 Eeigen=-21147.9174342637598 (Hartree) NormRD= 0.0000000039793 SCF= 49 Eeigen=-21147.9174221043104 (Hartree) NormRD= 0.0000000019381 SCF= 50 Eeigen=-21147.9174136855108 (Hartree) NormRD= 0.0000000009439 SCF= 51 Eeigen=-21147.9174078635187 (Hartree) NormRD= 0.0000000004597 SCF= 52 Eeigen=-21147.9174040676371 (Hartree) NormRD= 0.0000000002348 SCF= 53 Eeigen=-21147.9174028336638 (Hartree) NormRD= 0.0000000001773 SCF= 54 Eeigen=-21147.9174025828797 (Hartree) NormRD= 0.0000000001665 SCF= 55 Eeigen=-21147.9174025398861 (Hartree) NormRD= 0.0000000001647 SCF= 56 Eeigen=-21147.9174025319335 (Hartree) NormRD= 0.0000000001644 SCF= 57 Eeigen=-21147.9174025240354 (Hartree) NormRD= 0.0000000001641 SCF= 58 Eeigen=-21147.9174025161738 (Hartree) NormRD= 0.0000000001637 SCF= 59 Eeigen=-21147.9174025083157 (Hartree) NormRD= 0.0000000001634 SCF= 60 Eeigen=-21147.9174025004540 (Hartree) NormRD= 0.0000000001631 SCF= 61 Eeigen=-21147.9174024925487 (Hartree) NormRD= 0.0000000001628 SCF= 62 Eeigen=-21147.9174024846761 (Hartree) NormRD= 0.0000000001624 SCF= 63 Eeigen=-21147.9174024768618 (Hartree) NormRD= 0.0000000001621 SCF= 64 Eeigen=-21147.9174024690401 (Hartree) NormRD= 0.0000000001618 SCF= 65 Eeigen=-21147.9174024612403 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4964.6475852250405 n= 2 l= 0 -956.8336447341176 n= 2 l= 1 -793.2880120989851 n= 3 l= 0 -247.4876156453635 n= 3 l= 1 -202.3376086408340 n= 3 l= 2 -162.2144472620797 n= 4 l= 0 -65.4757150492660 n= 4 l= 1 -50.5504977922240 n= 4 l= 2 -35.3543021304775 n= 4 l= 3 -19.7991746334067 n= 5 l= 0 -14.8618174907461 n= 5 l= 1 -10.0036601776299 n= 5 l= 2 -4.8286180540170 n= 5 l= 3 -0.1389836848383 n= 6 l= 0 -2.0074786268090 n= 6 l= 1 -0.8842005331192 n= 7 l= 0 -0.1074367975739 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21147.9174024612403 Ekin = 39763.3257207016941 EHart = 12480.2819168936185 Exc = -524.1884514242300 Eec = -85175.5348212972021 Etot = Ekin + EHart + Exc + Eec Etot = -33456.1156351261161 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.00666351234796 l mu 0 1 -0.11327626679750 l mu 0 2 0.36504680347648 l mu 0 3 1.11681443030666 l mu 0 4 2.12154067862008 l mu 1 0 -0.88284080007255 l mu 1 1 0.06327231989745 l mu 1 2 0.60304476861984 l mu 1 3 1.43127757851493 l mu 1 4 2.50988489982595 l mu 2 0 0.01181998575283 l mu 2 1 0.36941470920355 l mu 2 2 1.01622631772566 l mu 2 3 1.92431592769878 l mu 2 4 3.07039835723277 l mu 3 0 -0.13283295721246 l mu 3 1 0.34918086643209 l mu 3 2 0.89343559878253 l mu 3 3 1.67406398108095 l mu 3 4 2.70680758525172 l mu 4 0 0.56071510106018 l mu 4 1 1.19770307441472 l mu 4 2 2.00876650746360 l mu 4 3 3.02092847835850 l mu 4 4 4.26397241998930 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5