*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Np11.0 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 2.565 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 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=-25249.7970508261387 (Hartree) NormRD=488999.9374349248246 SCF= 2 Eeigen=-20212.7186579976114 (Hartree) NormRD=493271.4700791731593 SCF= 3 Eeigen=-18788.8793113438842 (Hartree) NormRD=457533.5546641800320 SCF= 4 Eeigen=-18795.3022291016568 (Hartree) NormRD=444486.5061419251724 SCF= 5 Eeigen=-19252.1626213339805 (Hartree) NormRD=208015.1025136957469 SCF= 6 Eeigen=-18500.1503156007602 (Hartree) NormRD=95539.3145003453974 SCF= 7 Eeigen=-18019.1330862743089 (Hartree) NormRD=45296.4374487573950 SCF= 8 Eeigen=-17930.6938024097108 (Hartree) NormRD=21341.8652092147277 SCF= 9 Eeigen=-17884.0535513422656 (Hartree) NormRD=10092.9641091883241 SCF= 10 Eeigen=-17864.5868721408515 (Hartree) NormRD=4789.5971776451879 SCF= 11 Eeigen=-17860.3515172604202 (Hartree) NormRD=2280.1368572597034 SCF= 12 Eeigen=-17863.0799454427433 (Hartree) NormRD=1088.7289151609145 SCF= 13 Eeigen=-17867.8682409801877 (Hartree) NormRD=521.3014283780416 SCF= 14 Eeigen=-17872.3470149651948 (Hartree) NormRD=250.2457615248176 SCF= 15 Eeigen=-17875.7482296410744 (Hartree) NormRD=120.4045618508163 SCF= 16 Eeigen=-17878.0837680899094 (Hartree) NormRD= 58.0480182875760 SCF= 17 Eeigen=-17879.6097325158225 (Hartree) NormRD= 28.0353830091496 SCF= 18 Eeigen=-17880.5829010470152 (Hartree) NormRD= 13.5599862202559 SCF= 19 Eeigen=-17881.1948756789425 (Hartree) NormRD= 6.5671093242246 SCF= 20 Eeigen=-17881.5776343186553 (Hartree) NormRD= 3.1840538425656 SCF= 21 Eeigen=-17881.8174515752798 (Hartree) NormRD= 1.5452114535148 SCF= 22 Eeigen=-17881.9661692950431 (Hartree) NormRD= 0.7504984975645 SCF= 23 Eeigen=-17882.0577830646580 (Hartree) NormRD= 0.3647646503743 SCF= 24 Eeigen=-17882.1142455969020 (Hartree) NormRD= 0.1773923767275 SCF= 25 Eeigen=-17882.1487828391109 (Hartree) NormRD= 0.0863124413115 SCF= 26 Eeigen=-17882.1697021948676 (Hartree) NormRD= 0.0420142009170 SCF= 27 Eeigen=-17882.1822894309480 (Hartree) NormRD= 0.0204584596328 SCF= 28 Eeigen=-17882.1896596168335 (Hartree) NormRD= 0.0099650078430 SCF= 29 Eeigen=-17882.1938888888981 (Hartree) NormRD= 0.0048549799109 SCF= 30 Eeigen=-17882.1962476202061 (Hartree) NormRD= 0.0023658235588 SCF= 31 Eeigen=-17882.1974985760935 (Hartree) NormRD= 0.0011530416966 SCF= 32 Eeigen=-17882.1981183357420 (Hartree) NormRD= 0.0005620311372 SCF= 33 Eeigen=-17882.1983846980984 (Hartree) NormRD= 0.0002739777982 SCF= 34 Eeigen=-17882.1984624019933 (Hartree) NormRD= 0.0001335668704 SCF= 35 Eeigen=-17882.1984466199428 (Hartree) NormRD= 0.0000651179666 SCF= 36 Eeigen=-17882.1983905787747 (Hartree) NormRD= 0.0000317477815 SCF= 37 Eeigen=-17882.1983227013698 (Hartree) NormRD= 0.0000154785178 SCF= 38 Eeigen=-17882.1982570914915 (Hartree) NormRD= 0.0000075464529 SCF= 39 Eeigen=-17882.1981998407427 (Hartree) NormRD= 0.0000036791618 SCF= 40 Eeigen=-17882.1981527578937 (Hartree) NormRD= 0.0000017936731 SCF= 41 Eeigen=-17882.1981155231879 (Hartree) NormRD= 0.0000008744252 SCF= 42 Eeigen=-17882.1980868934261 (Hartree) NormRD= 0.0000004262685 SCF= 43 Eeigen=-17882.1980754590622 (Hartree) NormRD= 0.0000002077955 SCF= 44 Eeigen=-17882.1980516429430 (Hartree) NormRD= 0.0000001012844 SCF= 45 Eeigen=-17882.1980382856709 (Hartree) NormRD= 0.0000000493669 SCF= 46 Eeigen=-17882.1980295525245 (Hartree) NormRD= 0.0000000240606 SCF= 47 Eeigen=-17882.1980235208139 (Hartree) NormRD= 0.0000000117261 SCF= 48 Eeigen=-17882.1980193052368 (Hartree) NormRD= 0.0000000057145 SCF= 49 Eeigen=-17882.1980163683838 (Hartree) NormRD= 0.0000000027847 SCF= 50 Eeigen=-17882.1980143377623 (Hartree) NormRD= 0.0000000013569 SCF= 51 Eeigen=-17882.1980129472031 (Hartree) NormRD= 0.0000000006611 SCF= 52 Eeigen=-17882.1980120045118 (Hartree) NormRD= 0.0000000003221 SCF= 53 Eeigen=-17882.1980115868755 (Hartree) NormRD= 0.0000000002063 SCF= 54 Eeigen=-17882.1980114822582 (Hartree) NormRD= 0.0000000001806 SCF= 55 Eeigen=-17882.1980114622784 (Hartree) NormRD= 0.0000000001759 SCF= 56 Eeigen=-17882.1980114581856 (Hartree) NormRD= 0.0000000001750 SCF= 57 Eeigen=-17882.1980114569160 (Hartree) NormRD= 0.0000000001747 SCF= 58 Eeigen=-17882.1980114557155 (Hartree) NormRD= 0.0000000001743 SCF= 59 Eeigen=-17882.1980114539838 (Hartree) NormRD= 0.0000000001740 SCF= 60 Eeigen=-17882.1980114527796 (Hartree) NormRD= 0.0000000001736 SCF= 61 Eeigen=-17882.1980114510079 (Hartree) NormRD= 0.0000000001733 SCF= 62 Eeigen=-17882.1980114497637 (Hartree) NormRD= 0.0000000001729 SCF= 63 Eeigen=-17882.1980114482976 (Hartree) NormRD= 0.0000000001726 SCF= 64 Eeigen=-17882.1980114466023 (Hartree) NormRD= 0.0000000001722 SCF= 65 Eeigen=-17882.1980114450962 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4237.9752933615655 n= 2 l= 0 -798.1398768463237 n= 2 l= 1 -680.0771356210953 n= 3 l= 0 -202.6188781584259 n= 3 l= 1 -169.2775293490764 n= 3 l= 2 -135.5949723131835 n= 4 l= 0 -51.8768901880395 n= 4 l= 1 -40.7394614007376 n= 4 l= 2 -28.0359683996722 n= 4 l= 3 -14.5713183205107 n= 5 l= 0 -11.5787242436274 n= 5 l= 1 -8.0280609787119 n= 5 l= 2 -3.8788999483841 n= 5 l= 3 -0.1669511380887 n= 6 l= 0 -1.7641290859870 n= 6 l= 1 -0.8975177574143 n= 6 l= 2 -0.0931004146473 n= 7 l= 0 -0.1572144841972 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17882.1980114450962 Ekin = 32680.7952310753681 EHart = 10697.1025366390913 Exc = -466.3456316171954 Eec = -71337.8422732628678 Etot = Ekin + EHart + Exc + Eec Etot = -28426.2901371656044 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.76316372446053 l mu 0 1 -0.16033138023547 l mu 0 2 0.06042473347903 l mu 0 3 0.32043552200025 l mu 0 4 0.69429234140591 l mu 1 0 -0.89583780996825 l mu 1 1 -0.03999396188411 l mu 1 2 0.14713293628917 l mu 1 3 0.43887587551629 l mu 1 4 0.84033283724841 l mu 2 0 -0.09220240047338 l mu 2 1 0.08938383021415 l mu 2 2 0.31715397709744 l mu 2 3 0.65232347475325 l mu 2 4 1.08683851128191 l mu 3 0 -0.16353079711493 l mu 3 1 0.12689220667088 l mu 3 2 0.32770010908177 l mu 3 3 0.62243653376997 l mu 3 4 1.01045447550608 l mu 4 0 0.21911533153465 l mu 4 1 0.46737595266233 l mu 4 2 0.79382420973752 l mu 4 3 1.19536940704750 l mu 4 4 1.67637867515792 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5