*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Re10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 75 max.ocupied.N 6 total.electron 75.0000 valence.electron 29.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 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 3000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-12990.2937318510212 (Hartree) NormRD=182827.3972177530522 SCF= 2 Eeigen=-11237.1887609240202 (Hartree) NormRD=176016.0287098286790 SCF= 3 Eeigen=-11169.8347726019092 (Hartree) NormRD=162496.0310457668966 SCF= 4 Eeigen=-11137.6332654199214 (Hartree) NormRD=65214.5361949051803 SCF= 5 Eeigen=-10816.5700076981466 (Hartree) NormRD=20748.1907631625909 SCF= 6 Eeigen=-10422.7723239396801 (Hartree) NormRD=7237.9120219448532 SCF= 7 Eeigen=-10260.1984829068424 (Hartree) NormRD=2351.5989363739714 SCF= 8 Eeigen=-10229.0643024176024 (Hartree) NormRD=809.4513459933924 SCF= 9 Eeigen=-10229.4812731487891 (Hartree) NormRD=280.4885453585628 SCF= 10 Eeigen=-10231.1072335526860 (Hartree) NormRD= 97.8992524838312 SCF= 11 Eeigen=-10232.3644149001884 (Hartree) NormRD= 34.3599494060035 SCF= 12 Eeigen=-10232.9615637412571 (Hartree) NormRD= 12.1105332184912 SCF= 13 Eeigen=-10233.1334709938164 (Hartree) NormRD= 4.2824956928152 SCF= 14 Eeigen=-10233.1185337492479 (Hartree) NormRD= 1.5183287463203 SCF= 15 Eeigen=-10233.0435834243926 (Hartree) NormRD= 0.5392407645481 SCF= 16 Eeigen=-10232.9646042260629 (Hartree) NormRD= 0.1917798873519 SCF= 17 Eeigen=-10232.8995434187364 (Hartree) NormRD= 0.0682756494079 SCF= 18 Eeigen=-10232.8517352149920 (Hartree) NormRD= 0.0243246913132 SCF= 19 Eeigen=-10232.8185366281723 (Hartree) NormRD= 0.0086706830558 SCF= 20 Eeigen=-10232.7965063120228 (Hartree) NormRD= 0.0030918113690 SCF= 21 Eeigen=-10232.7822116275020 (Hartree) NormRD= 0.0011027391173 SCF= 22 Eeigen=-10232.7731307344093 (Hartree) NormRD= 0.0003933625968 SCF= 23 Eeigen=-10232.7674440192604 (Hartree) NormRD= 0.0001403280659 SCF= 24 Eeigen=-10232.7639241545585 (Hartree) NormRD= 0.0000500617356 SCF= 25 Eeigen=-10232.7617657075698 (Hartree) NormRD= 0.0000178591914 SCF= 26 Eeigen=-10232.7604522785186 (Hartree) NormRD= 0.0000063709081 SCF= 27 Eeigen=-10232.7596582221358 (Hartree) NormRD= 0.0000022725689 SCF= 28 Eeigen=-10232.7591808328743 (Hartree) NormRD= 0.0000008105951 SCF= 29 Eeigen=-10232.7588952229471 (Hartree) NormRD= 0.0000002891164 SCF= 30 Eeigen=-10232.7588199195525 (Hartree) NormRD= 0.0000001031401 SCF= 31 Eeigen=-10232.7587154152716 (Hartree) NormRD= 0.0000000367752 SCF= 32 Eeigen=-10232.7585658898988 (Hartree) NormRD= 0.0000000131016 SCF= 33 Eeigen=-10232.7585357642329 (Hartree) NormRD= 0.0000000046727 SCF= 34 Eeigen=-10232.7585110744658 (Hartree) NormRD= 0.0000000016658 SCF= 35 Eeigen=-10232.7584980073098 (Hartree) NormRD= 0.0000000005938 SCF= 36 Eeigen=-10232.7584902981489 (Hartree) NormRD= 0.0000000002117 SCF= 37 Eeigen=-10232.7584876648780 (Hartree) NormRD= 0.0000000001225 SCF= 38 Eeigen=-10232.7584872471234 (Hartree) NormRD= 0.0000000001104 SCF= 39 Eeigen=-10232.7584871987092 (Hartree) NormRD= 0.0000000001090 SCF= 40 Eeigen=-10232.7584871908857 (Hartree) NormRD= 0.0000000001088 SCF= 41 Eeigen=-10232.7584871830932 (Hartree) NormRD= 0.0000000001086 SCF= 42 Eeigen=-10232.7584871752806 (Hartree) NormRD= 0.0000000001084 SCF= 43 Eeigen=-10232.7584871674790 (Hartree) NormRD= 0.0000000001082 SCF= 44 Eeigen=-10232.7584871596900 (Hartree) NormRD= 0.0000000001079 SCF= 45 Eeigen=-10232.7584871518702 (Hartree) NormRD= 0.0000000001077 SCF= 46 Eeigen=-10232.7584871441577 (Hartree) NormRD= 0.0000000001075 SCF= 47 Eeigen=-10232.7584871364015 (Hartree) NormRD= 0.0000000001073 SCF= 48 Eeigen=-10232.7584871286290 (Hartree) NormRD= 0.0000000001071 SCF= 49 Eeigen=-10232.7584871209037 (Hartree) NormRD= 0.0000000001069 SCF= 50 Eeigen=-10232.7584871131912 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2613.6721104592298 n= 2 l= 0 -453.7271482673592 n= 2 l= 1 -398.2224128800092 n= 3 l= 0 -105.0265380695002 n= 3 l= 1 -88.6484966269417 n= 3 l= 2 -69.0654044238892 n= 4 l= 0 -21.8547286898926 n= 4 l= 1 -16.4591913111834 n= 4 l= 2 -9.3998344059591 n= 4 l= 3 -1.5289252879430 n= 5 l= 0 -3.1082763308770 n= 5 l= 1 -1.7436632770907 n= 5 l= 2 -0.2068863803006 n= 6 l= 0 -0.2232623384670 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10232.7584871131912 Ekin = 18416.1621646171770 EHart = 6526.8518450941983 Exc = -321.6520843241176 Eec = -41275.6511006912187 Etot = Ekin + EHart + Exc + Eec Etot = -16654.2891753039621 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.10690147951402 l mu 0 1 -0.23335300143736 l mu 0 2 0.06168832317884 l mu 0 3 0.34711629636751 l mu 0 4 0.77009101737492 l mu 1 0 -1.74035536895687 l mu 1 1 -0.05269824616017 l mu 1 2 0.15273766481390 l mu 1 3 0.47033104684760 l mu 1 4 0.91719819898534 l mu 2 0 -0.20545470207429 l mu 2 1 0.10365763524493 l mu 2 2 0.34769290839385 l mu 2 3 0.72188085584435 l mu 2 4 1.21666957807005 l mu 3 0 -1.50069746672702 l mu 3 1 0.18274117197517 l mu 3 2 0.42404187715778 l mu 3 3 0.76781159570482 l mu 3 4 1.22381573140990 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5