*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name At11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 85 max.ocupied.N 6 total.electron 85.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 11.00000 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=-18912.1334104469315 (Hartree) NormRD=323489.6671515824855 SCF= 2 Eeigen=-15810.3758271514798 (Hartree) NormRD=336217.0655792165198 SCF= 3 Eeigen=-15164.2707572731324 (Hartree) NormRD=309608.9656294084270 SCF= 4 Eeigen=-15171.5705236668127 (Hartree) NormRD=301530.5879348980961 SCF= 5 Eeigen=-15566.7627926962105 (Hartree) NormRD=141559.2187715583714 SCF= 6 Eeigen=-14973.1676309289560 (Hartree) NormRD=64063.3863996481887 SCF= 7 Eeigen=-14466.6522591095563 (Hartree) NormRD=30699.7605584435005 SCF= 8 Eeigen=-14305.8280051506717 (Hartree) NormRD=14484.4077062396846 SCF= 9 Eeigen=-14221.8418676768542 (Hartree) NormRD=6853.1287381039865 SCF= 10 Eeigen=-14182.8215885183708 (Hartree) NormRD=3251.6330148277279 SCF= 11 Eeigen=-14167.4569746057532 (Hartree) NormRD=1547.1961965611038 SCF= 12 Eeigen=-14163.1215750298452 (Hartree) NormRD=738.2620774473775 SCF= 13 Eeigen=-14163.2082343361890 (Hartree) NormRD=353.2313232549815 SCF= 14 Eeigen=-14164.6601616594417 (Hartree) NormRD=169.4463859992917 SCF= 15 Eeigen=-14166.2292870733363 (Hartree) NormRD= 81.4783739065840 SCF= 16 Eeigen=-14167.4982825757179 (Hartree) NormRD= 39.2627972687737 SCF= 17 Eeigen=-14168.3969798377802 (Hartree) NormRD= 18.9546779246507 SCF= 18 Eeigen=-14168.9798599595724 (Hartree) NormRD= 9.1656190240747 SCF= 19 Eeigen=-14169.3318731245199 (Hartree) NormRD= 4.4382968520482 SCF= 20 Eeigen=-14169.5310287346547 (Hartree) NormRD= 2.1517641707841 SCF= 21 Eeigen=-14169.6348432947852 (Hartree) NormRD= 1.0442865693753 SCF= 22 Eeigen=-14169.6824578616215 (Hartree) NormRD= 0.5072526118623 SCF= 23 Eeigen=-14169.6987581217236 (Hartree) NormRD= 0.2465804391719 SCF= 24 Eeigen=-14169.6993811017055 (Hartree) NormRD= 0.1200022382278 SCF= 25 Eeigen=-14169.6925144497836 (Hartree) NormRD= 0.0583978538281 SCF= 26 Eeigen=-14169.6828432195216 (Hartree) NormRD= 0.0284308428036 SCF= 27 Eeigen=-14169.6728791936403 (Hartree) NormRD= 0.0138463390975 SCF= 28 Eeigen=-14169.6638427636644 (Hartree) NormRD= 0.0067453311251 SCF= 29 Eeigen=-14169.6561978885093 (Hartree) NormRD= 0.0032867788016 SCF= 30 Eeigen=-14169.6499982847599 (Hartree) NormRD= 0.0016018270491 SCF= 31 Eeigen=-14169.6451138722568 (Hartree) NormRD= 0.0007807659553 SCF= 32 Eeigen=-14169.6413455097772 (Hartree) NormRD= 0.0003806020037 SCF= 33 Eeigen=-14169.6384840914252 (Hartree) NormRD= 0.0001855467805 SCF= 34 Eeigen=-14169.6363383000116 (Hartree) NormRD= 0.0000904601165 SCF= 35 Eeigen=-14169.6347452580412 (Hartree) NormRD= 0.0000441035132 SCF= 36 Eeigen=-14169.6335723161392 (Hartree) NormRD= 0.0000215027504 SCF= 37 Eeigen=-14169.6327146420681 (Hartree) NormRD= 0.0000104836706 SCF= 38 Eeigen=-14169.6320911678613 (Hartree) NormRD= 0.0000051112381 SCF= 39 Eeigen=-14169.6316402221164 (Hartree) NormRD= 0.0000024918851 SCF= 40 Eeigen=-14169.6313154886084 (Hartree) NormRD= 0.0000012148305 SCF= 41 Eeigen=-14169.6310825392102 (Hartree) NormRD= 0.0000005922246 SCF= 42 Eeigen=-14169.6309159982648 (Hartree) NormRD= 0.0000002886942 SCF= 43 Eeigen=-14169.6307972941013 (Hartree) NormRD= 0.0000001407243 SCF= 44 Eeigen=-14169.6307129155830 (Hartree) NormRD= 0.0000000685927 SCF= 45 Eeigen=-14169.6306530836046 (Hartree) NormRD= 0.0000000334321 SCF= 46 Eeigen=-14169.6306107516139 (Hartree) NormRD= 0.0000000162940 SCF= 47 Eeigen=-14169.6305808620946 (Hartree) NormRD= 0.0000000079408 SCF= 48 Eeigen=-14169.6305597971514 (Hartree) NormRD= 0.0000000038697 SCF= 49 Eeigen=-14169.6305449770225 (Hartree) NormRD= 0.0000000018857 SCF= 50 Eeigen=-14169.6305345671717 (Hartree) NormRD= 0.0000000009188 SCF= 51 Eeigen=-14169.6305272659465 (Hartree) NormRD= 0.0000000004477 SCF= 52 Eeigen=-14169.6305225672604 (Hartree) NormRD= 0.0000000002337 SCF= 53 Eeigen=-14169.6305210445717 (Hartree) NormRD= 0.0000000001792 SCF= 54 Eeigen=-14169.6305207328205 (Hartree) NormRD= 0.0000000001690 SCF= 55 Eeigen=-14169.6305206785364 (Hartree) NormRD= 0.0000000001672 SCF= 56 Eeigen=-14169.6305206680918 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-14169.6305206576890 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-14169.6305206472716 (Hartree) NormRD= 0.0000000001662 SCF= 59 Eeigen=-14169.6305206368379 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-14169.6305206264242 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-14169.6305206160487 (Hartree) NormRD= 0.0000000001652 SCF= 62 Eeigen=-14169.6305206057477 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-14169.6305205953759 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-14169.6305205849603 (Hartree) NormRD= 0.0000000001642 SCF= 65 Eeigen=-14169.6305205745994 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3482.7209852168235 n= 2 l= 0 -632.3314912000542 n= 2 l= 1 -543.0611164447450 n= 3 l= 0 -154.3129625831378 n= 3 l= 1 -128.9048493100699 n= 3 l= 2 -102.3120581120553 n= 4 l= 0 -36.2556206608894 n= 4 l= 1 -27.8809917227641 n= 4 l= 2 -17.9895892130615 n= 4 l= 3 -7.1058091829155 n= 5 l= 0 -6.7595207466912 n= 5 l= 1 -4.3151562816694 n= 5 l= 2 -1.4713720918084 n= 6 l= 0 -0.7066850456055 n= 6 l= 1 -0.2543568765276 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14169.6305205745994 Ekin = 25956.2548775032374 EHart = 8740.1784267327948 Exc = -400.3501757783772 Eec = -57074.6434318535321 Etot = Ekin + EHart + Exc + Eec Etot = -22778.5603033958760 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.70504004575679 l mu 0 1 -0.01563093095791 l mu 0 2 0.17315819936909 l mu 0 3 0.47407080895836 l mu 0 4 0.88307564879215 l mu 1 0 -0.25301712724543 l mu 1 1 0.05578932171085 l mu 1 2 0.26860633798802 l mu 1 3 0.59722225833370 l mu 1 4 1.02796479947197 l mu 2 0 -1.46676113968931 l mu 2 1 0.05803015551690 l mu 2 2 0.20573648930871 l mu 2 3 0.46538434861430 l mu 2 4 0.83031337140215 l mu 3 0 0.15797830172132 l mu 3 1 0.33607817775187 l mu 3 2 0.55936735835983 l mu 3 3 0.85295848815631 l mu 3 4 1.24715928229842 l mu 4 0 0.25006657485308 l mu 4 1 0.50863828136519 l mu 4 2 0.84598658123017 l mu 4 3 1.26208610507473 l mu 4 4 1.75957995175761 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5