*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Np10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 93 max.ocupied.N 7 total.electron 93.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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=-25249.7880739901993 (Hartree) NormRD=488870.5638656906667 SCF= 2 Eeigen=-20212.6234883056859 (Hartree) NormRD=493255.2555990667315 SCF= 3 Eeigen=-18788.7280583489337 (Hartree) NormRD=457536.3021070628893 SCF= 4 Eeigen=-18795.1476151019051 (Hartree) NormRD=444483.2247089617304 SCF= 5 Eeigen=-19251.8667579860630 (Hartree) NormRD=208011.1000112295442 SCF= 6 Eeigen=-18499.2430252621052 (Hartree) NormRD=95541.2326053586294 SCF= 7 Eeigen=-18018.6184810359628 (Hartree) NormRD=45296.1496163697884 SCF= 8 Eeigen=-17930.4150342675639 (Hartree) NormRD=21341.6110660550949 SCF= 9 Eeigen=-17883.8870611486163 (Hartree) NormRD=10092.8160058631292 SCF= 10 Eeigen=-17864.4703251032588 (Hartree) NormRD=4789.5055919434826 SCF= 11 Eeigen=-17860.2562046202111 (Hartree) NormRD=2280.1010084776494 SCF= 12 Eeigen=-17862.9920447140903 (Hartree) NormRD=1088.7159448300615 SCF= 13 Eeigen=-17867.7821951399601 (Hartree) NormRD=521.2962749800960 SCF= 14 Eeigen=-17872.2542258378198 (Hartree) NormRD=250.2476234636273 SCF= 15 Eeigen=-17875.6354853758858 (Hartree) NormRD=120.4042075355401 SCF= 16 Eeigen=-17877.9376056257934 (Hartree) NormRD= 58.0497028412288 SCF= 17 Eeigen=-17879.4219833628449 (Hartree) NormRD= 28.0353147116098 SCF= 18 Eeigen=-17880.3515369990128 (Hartree) NormRD= 13.5608104320824 SCF= 19 Eeigen=-17880.9249927315650 (Hartree) NormRD= 6.5675447038543 SCF= 20 Eeigen=-17881.2765481926908 (Hartree) NormRD= 3.1842410035411 SCF= 21 Eeigen=-17881.4904925004339 (Hartree) NormRD= 1.5453081732041 SCF= 22 Eeigen=-17881.6200502217253 (Hartree) NormRD= 0.7505456554206 SCF= 23 Eeigen=-17881.6978696975639 (Hartree) NormRD= 0.3647881233729 SCF= 24 Eeigen=-17881.7441659609576 (Hartree) NormRD= 0.1774030827088 SCF= 25 Eeigen=-17881.7713239286495 (Hartree) NormRD= 0.0863180597128 SCF= 26 Eeigen=-17881.7866122307205 (Hartree) NormRD= 0.0420168208846 SCF= 27 Eeigen=-17881.7952311214831 (Hartree) NormRD= 0.0204596755341 SCF= 28 Eeigen=-17881.7998628122405 (Hartree) NormRD= 0.0099655696083 SCF= 29 Eeigen=-17881.8021757142451 (Hartree) NormRD= 0.0048552372866 SCF= 30 Eeigen=-17881.8031827959676 (Hartree) NormRD= 0.0023659403559 SCF= 31 Eeigen=-17881.8034900780767 (Hartree) NormRD= 0.0011530941520 SCF= 32 Eeigen=-17881.8034447599020 (Hartree) NormRD= 0.0005620541807 SCF= 33 Eeigen=-17881.8032404244805 (Hartree) NormRD= 0.0002739877640 SCF= 34 Eeigen=-17881.8029884988719 (Hartree) NormRD= 0.0001335710855 SCF= 35 Eeigen=-17881.8027414817698 (Hartree) NormRD= 0.0000651196939 SCF= 36 Eeigen=-17881.8025231433421 (Hartree) NormRD= 0.0000317484569 SCF= 37 Eeigen=-17881.8023413287920 (Hartree) NormRD= 0.0000154787616 SCF= 38 Eeigen=-17881.8021957183446 (Hartree) NormRD= 0.0000075465290 SCF= 39 Eeigen=-17881.8020822814105 (Hartree) NormRD= 0.0000036791766 SCF= 40 Eeigen=-17881.8019957278411 (Hartree) NormRD= 0.0000017936692 SCF= 41 Eeigen=-17881.8019307545801 (Hartree) NormRD= 0.0000008744175 SCF= 42 Eeigen=-17881.8018826245207 (Hartree) NormRD= 0.0000004262660 SCF= 43 Eeigen=-17881.8018463675580 (Hartree) NormRD= 0.0000002077870 SCF= 44 Eeigen=-17881.8018203982865 (Hartree) NormRD= 0.0000001012809 SCF= 45 Eeigen=-17881.8018027886646 (Hartree) NormRD= 0.0000000493653 SCF= 46 Eeigen=-17881.8017899027036 (Hartree) NormRD= 0.0000000240597 SCF= 47 Eeigen=-17881.8017806931130 (Hartree) NormRD= 0.0000000117256 SCF= 48 Eeigen=-17881.8017741864896 (Hartree) NormRD= 0.0000000057142 SCF= 49 Eeigen=-17881.8017696247007 (Hartree) NormRD= 0.0000000027845 SCF= 50 Eeigen=-17881.8017664473191 (Hartree) NormRD= 0.0000000013568 SCF= 51 Eeigen=-17881.8017642468367 (Hartree) NormRD= 0.0000000006611 SCF= 52 Eeigen=-17881.8017627322261 (Hartree) NormRD= 0.0000000003221 SCF= 53 Eeigen=-17881.8017620468709 (Hartree) NormRD= 0.0000000002063 SCF= 54 Eeigen=-17881.8017618722952 (Hartree) NormRD= 0.0000000001806 SCF= 55 Eeigen=-17881.8017618393787 (Hartree) NormRD= 0.0000000001759 SCF= 56 Eeigen=-17881.8017618334634 (Hartree) NormRD= 0.0000000001750 SCF= 57 Eeigen=-17881.8017618309896 (Hartree) NormRD= 0.0000000001747 SCF= 58 Eeigen=-17881.8017618284575 (Hartree) NormRD= 0.0000000001743 SCF= 59 Eeigen=-17881.8017618260055 (Hartree) NormRD= 0.0000000001740 SCF= 60 Eeigen=-17881.8017618229205 (Hartree) NormRD= 0.0000000001736 SCF= 61 Eeigen=-17881.8017618204794 (Hartree) NormRD= 0.0000000001733 SCF= 62 Eeigen=-17881.8017618184713 (Hartree) NormRD= 0.0000000001729 SCF= 63 Eeigen=-17881.8017618154809 (Hartree) NormRD= 0.0000000001726 SCF= 64 Eeigen=-17881.8017618132908 (Hartree) NormRD= 0.0000000001722 SCF= 65 Eeigen=-17881.8017618111371 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4237.9575990377434 n= 2 l= 0 -798.1315770598421 n= 2 l= 1 -680.0704453140818 n= 3 l= 0 -202.6144752357754 n= 3 l= 1 -169.2718233866395 n= 3 l= 2 -135.5914938365603 n= 4 l= 0 -51.8734376761023 n= 4 l= 1 -40.7352152368938 n= 4 l= 2 -28.0320777708682 n= 4 l= 3 -14.5683652275492 n= 5 l= 0 -11.5753867348772 n= 5 l= 1 -8.0244124184956 n= 5 l= 2 -3.8753156565922 n= 5 l= 3 -0.1636046705042 n= 6 l= 0 -1.7607244431781 n= 6 l= 1 -0.8941072834213 n= 6 l= 2 -0.0900866698316 n= 7 l= 0 -0.1544242105803 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17881.8017618111371 Ekin = 32680.9259306577551 EHart = 10697.3237331432738 Exc = -466.3470828096207 Eec = -71338.0173147066234 Etot = Ekin + EHart + Exc + Eec Etot = -28426.1147337152142 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.75976631405534 l mu 0 1 -0.15757378025137 l mu 0 2 0.09292844771387 l mu 0 3 0.42263037454645 l mu 0 4 0.88859163093233 l mu 1 0 -0.89244191812348 l mu 1 1 -0.03316913920405 l mu 1 2 0.19913327392791 l mu 1 3 0.56574531845643 l mu 1 4 1.06442932632092 l mu 2 0 -0.08918344490884 l mu 2 1 0.11698387136055 l mu 2 2 0.40300794333359 l mu 2 3 0.81814815949511 l mu 2 4 1.35221423959609 l mu 3 0 -0.16021344644405 l mu 3 1 0.15243040012405 l mu 3 2 0.40003609891899 l mu 3 3 0.76147865759994 l mu 3 4 1.23770100018422 l mu 4 0 0.26236618342259 l mu 4 1 0.56330425643109 l mu 4 2 0.95542553730356 l mu 4 3 1.43878469569546 l mu 4 4 2.02306764909286 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5