*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Th9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 90 max.ocupied.N 7 total.electron 90.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.398 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 2.70000 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 9.00000 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=-22606.3000295297752 (Hartree) NormRD=410782.1094314462389 SCF= 2 Eeigen=-18318.0393780647901 (Hartree) NormRD=423079.2668548160000 SCF= 3 Eeigen=-17296.8127717156785 (Hartree) NormRD=390789.1115499129519 SCF= 4 Eeigen=-17309.9953792146880 (Hartree) NormRD=380173.2572527835146 SCF= 5 Eeigen=-17817.1894787076562 (Hartree) NormRD=177216.8196148785646 SCF= 6 Eeigen=-17269.2503494601551 (Hartree) NormRD=81837.9444711664109 SCF= 7 Eeigen=-16872.1921462572645 (Hartree) NormRD=38470.9043055528091 SCF= 8 Eeigen=-16630.8213487985595 (Hartree) NormRD=18191.7666580195510 SCF= 9 Eeigen=-16506.1669735064352 (Hartree) NormRD=8617.7038310769676 SCF= 10 Eeigen=-16447.9998833650097 (Hartree) NormRD=4090.6315574930454 SCF= 11 Eeigen=-16424.6114791901455 (Hartree) NormRD=1946.0891361035785 SCF= 12 Eeigen=-16417.7737608647549 (Hartree) NormRD=928.0491209020628 SCF= 13 Eeigen=-16417.8873145338075 (Hartree) NormRD=443.6494940169790 SCF= 14 Eeigen=-16420.3097441213758 (Hartree) NormRD=212.5957003680578 SCF= 15 Eeigen=-16423.0169147000415 (Hartree) NormRD=102.1070366648164 SCF= 16 Eeigen=-16425.2772471521203 (Hartree) NormRD= 49.1440182975270 SCF= 17 Eeigen=-16426.9389829651009 (Hartree) NormRD= 23.6972181444078 SCF= 18 Eeigen=-16428.0742395125744 (Hartree) NormRD= 11.4461606481800 SCF= 19 Eeigen=-16428.8153245635804 (Hartree) NormRD= 5.5367933214392 SCF= 20 Eeigen=-16429.2823286654602 (Hartree) NormRD= 2.6819857637153 SCF= 21 Eeigen=-16429.5693963501835 (Hartree) NormRD= 1.3004573497370 SCF= 22 Eeigen=-16429.7417649614763 (Hartree) NormRD= 0.6311895605943 SCF= 23 Eeigen=-16429.8429356279921 (Hartree) NormRD= 0.3065976539708 SCF= 24 Eeigen=-16429.9006965375047 (Hartree) NormRD= 0.1490322862566 SCF= 25 Eeigen=-16429.9325619535884 (Hartree) NormRD= 0.0724849561777 SCF= 26 Eeigen=-16429.9492855587159 (Hartree) NormRD= 0.0352720505599 SCF= 27 Eeigen=-16429.9573788873458 (Hartree) NormRD= 0.0171709088615 SCF= 28 Eeigen=-16429.9607101369911 (Hartree) NormRD= 0.0083618960556 SCF= 29 Eeigen=-16429.9615418919711 (Hartree) NormRD= 0.0040732234451 SCF= 30 Eeigen=-16429.9611499714265 (Hartree) NormRD= 0.0019845884284 SCF= 31 Eeigen=-16429.9602561762003 (Hartree) NormRD= 0.0009671238212 SCF= 32 Eeigen=-16429.9593016819563 (Hartree) NormRD= 0.0004713627011 SCF= 33 Eeigen=-16429.9583532800498 (Hartree) NormRD= 0.0002297599347 SCF= 34 Eeigen=-16429.9575088127676 (Hartree) NormRD= 0.0001120022700 SCF= 35 Eeigen=-16429.9568118432035 (Hartree) NormRD= 0.0000546012020 SCF= 36 Eeigen=-16429.9562569379741 (Hartree) NormRD= 0.0000266189699 SCF= 37 Eeigen=-16429.9558260922204 (Hartree) NormRD= 0.0000129773552 SCF= 38 Eeigen=-16429.9554977247608 (Hartree) NormRD= 0.0000063267475 SCF= 39 Eeigen=-16429.9552510243666 (Hartree) NormRD= 0.0000030843863 SCF= 40 Eeigen=-16429.9550677879961 (Hartree) NormRD= 0.0000015036489 SCF= 41 Eeigen=-16429.9549329585643 (Hartree) NormRD= 0.0000007330097 SCF= 42 Eeigen=-16429.9548345232979 (Hartree) NormRD= 0.0000003573187 SCF= 43 Eeigen=-16429.9547631367241 (Hartree) NormRD= 0.0000001741735 SCF= 44 Eeigen=-16429.9547116639587 (Hartree) NormRD= 0.0000000848959 SCF= 45 Eeigen=-16429.9546747383829 (Hartree) NormRD= 0.0000000413779 SCF= 46 Eeigen=-16429.9546483669510 (Hartree) NormRD= 0.0000000201663 SCF= 47 Eeigen=-16429.9546296086883 (Hartree) NormRD= 0.0000000098278 SCF= 48 Eeigen=-16429.9546163154628 (Hartree) NormRD= 0.0000000047892 SCF= 49 Eeigen=-16429.9546069268472 (Hartree) NormRD= 0.0000000023337 SCF= 50 Eeigen=-16429.9546003163559 (Hartree) NormRD= 0.0000000011371 SCF= 51 Eeigen=-16429.9545956751172 (Hartree) NormRD= 0.0000000005540 SCF= 52 Eeigen=-16429.9545924262529 (Hartree) NormRD= 0.0000000002699 SCF= 53 Eeigen=-16429.9545911687092 (Hartree) NormRD= 0.0000000001871 SCF= 54 Eeigen=-16429.9545908870350 (Hartree) NormRD= 0.0000000001706 SCF= 55 Eeigen=-16429.9545908365435 (Hartree) NormRD= 0.0000000001678 SCF= 56 Eeigen=-16429.9545908280234 (Hartree) NormRD= 0.0000000001673 SCF= 57 Eeigen=-16429.9545908218533 (Hartree) NormRD= 0.0000000001669 SCF= 58 Eeigen=-16429.9545908161417 (Hartree) NormRD= 0.0000000001666 SCF= 59 Eeigen=-16429.9545908097753 (Hartree) NormRD= 0.0000000001663 SCF= 60 Eeigen=-16429.9545908040564 (Hartree) NormRD= 0.0000000001659 SCF= 61 Eeigen=-16429.9545907983811 (Hartree) NormRD= 0.0000000001656 SCF= 62 Eeigen=-16429.9545907919455 (Hartree) NormRD= 0.0000000001653 SCF= 63 Eeigen=-16429.9545907865504 (Hartree) NormRD= 0.0000000001649 SCF= 64 Eeigen=-16429.9545907806532 (Hartree) NormRD= 0.0000000001646 SCF= 65 Eeigen=-16429.9545907747051 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3928.4838353278838 n= 2 l= 0 -730.7221369314893 n= 2 l= 1 -627.0704721471975 n= 3 l= 0 -183.3912972453172 n= 3 l= 1 -153.8846674250272 n= 3 l= 2 -123.0611551237517 n= 4 l= 0 -45.9904599532782 n= 4 l= 1 -36.1322656510873 n= 4 l= 2 -24.5493858027106 n= 4 l= 3 -12.0862154346400 n= 5 l= 0 -10.1059839414329 n= 5 l= 1 -7.0291672930620 n= 5 l= 2 -3.3604046983565 n= 6 l= 0 -1.6266220590640 n= 6 l= 1 -0.8615884076012 n= 6 l= 2 -0.1124186891464 n= 7 l= 0 -0.1518223012405 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16429.9545907747051 Ekin = 29836.9928264270420 EHart = 9888.8061629520653 Exc = -439.8685946698592 Eec = -65460.4076043758614 Etot = Ekin + EHart + Exc + Eec Etot = -26174.4772096666129 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.62539983210283 l mu 0 1 -0.15391622982001 l mu 0 2 0.15157636696583 l mu 0 3 0.58938650402477 l mu 0 4 1.19500845774935 l mu 1 0 -0.85973802222475 l mu 1 1 -0.02459875044987 l mu 1 2 0.28065658202410 l mu 1 3 0.75910129560973 l mu 1 4 1.39859658700759 l mu 2 0 -3.35210089288303 l mu 2 1 -0.11421939532824 l mu 2 2 0.15164094049377 l mu 2 3 0.52411518408753 l mu 2 4 1.06049372990056 l mu 3 0 -0.13789990302422 l mu 3 1 0.18418500605920 l mu 3 2 0.49659425987561 l mu 3 3 0.95373961650891 l mu 3 4 1.55613125766349 l mu 4 0 0.31475410194598 l mu 4 1 0.67312214030663 l mu 4 2 1.13464874775816 l mu 4 3 1.71207809243790 l mu 4 4 2.42442562977734 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5