*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pu7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 94 max.ocupied.N 7 total.electron 94.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.197 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 7.00000 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=-26217.7023949375289 (Hartree) NormRD=541737.5829902058467 SCF= 2 Eeigen=-21009.4835819881118 (Hartree) NormRD=537241.2775683350628 SCF= 3 Eeigen=-19474.8271956404242 (Hartree) NormRD=378447.6970130547998 SCF= 4 Eeigen=-19193.0919289764206 (Hartree) NormRD=176534.3843589879107 SCF= 5 Eeigen=-18753.0182210428720 (Hartree) NormRD=83292.1455883854651 SCF= 6 Eeigen=-18603.9089459691750 (Hartree) NormRD=39119.9486411798862 SCF= 7 Eeigen=-18511.5593623911300 (Hartree) NormRD=18459.0620992295444 SCF= 8 Eeigen=-18467.1840253600312 (Hartree) NormRD=8762.9726727538946 SCF= 9 Eeigen=-18452.3466128638502 (Hartree) NormRD=4173.8494689529825 SCF= 10 Eeigen=-18452.9048357136562 (Hartree) NormRD=1994.1539549147844 SCF= 11 Eeigen=-18459.0951113092488 (Hartree) NormRD=955.5237218264640 SCF= 12 Eeigen=-18465.4781799403936 (Hartree) NormRD=459.0764766217899 SCF= 13 Eeigen=-18470.0014535096379 (Hartree) NormRD=221.0907099963507 SCF= 14 Eeigen=-18472.6068181232476 (Hartree) NormRD=106.6955233375297 SCF= 15 Eeigen=-18473.8986307180639 (Hartree) NormRD= 51.5775439942042 SCF= 16 Eeigen=-18474.4456693940920 (Hartree) NormRD= 24.9695575041686 SCF= 17 Eeigen=-18474.6142470120903 (Hartree) NormRD= 12.1021634083885 SCF= 18 Eeigen=-18474.6077413540734 (Hartree) NormRD= 5.8715975640487 SCF= 19 Eeigen=-18474.5315305315962 (Hartree) NormRD= 2.8511147123561 SCF= 20 Eeigen=-18474.4365441958507 (Hartree) NormRD= 1.3854374759976 SCF= 21 Eeigen=-18474.3457114475532 (Hartree) NormRD= 0.6736322775723 SCF= 22 Eeigen=-18474.2675577388836 (Hartree) NormRD= 0.3277052120503 SCF= 23 Eeigen=-18474.2037558592056 (Hartree) NormRD= 0.1594886100277 SCF= 24 Eeigen=-18474.1539094012151 (Hartree) NormRD= 0.0776484228495 SCF= 25 Eeigen=-18474.1157633325165 (Hartree) NormRD= 0.0378150920186 SCF= 26 Eeigen=-18474.0870384272093 (Hartree) NormRD= 0.0184206020267 SCF= 27 Eeigen=-18474.0656647954347 (Hartree) NormRD= 0.0089748691789 SCF= 28 Eeigen=-18474.0499106639581 (Hartree) NormRD= 0.0043734126130 SCF= 29 Eeigen=-18474.0383817848633 (Hartree) NormRD= 0.0021314016069 SCF= 30 Eeigen=-18474.0299970853121 (Hartree) NormRD= 0.0010388409071 SCF= 31 Eeigen=-18474.0239343665344 (Hartree) NormRD= 0.0005063616508 SCF= 32 Eeigen=-18474.0195652800212 (Hartree) NormRD= 0.0002468256810 SCF= 33 Eeigen=-18474.0164294977803 (Hartree) NormRD= 0.0001203176190 SCF= 34 Eeigen=-18474.0141864022007 (Hartree) NormRD= 0.0000586503013 SCF= 35 Eeigen=-18474.0125865849841 (Hartree) NormRD= 0.0000285895492 SCF= 36 Eeigen=-18474.0114485739105 (Hartree) NormRD= 0.0000139359070 SCF= 37 Eeigen=-18474.0106409963155 (Hartree) NormRD= 0.0000067928145 SCF= 38 Eeigen=-18474.0100691555854 (Hartree) NormRD= 0.0000033109090 SCF= 39 Eeigen=-18474.0096650500491 (Hartree) NormRD= 0.0000016137076 SCF= 40 Eeigen=-18474.0093800075556 (Hartree) NormRD= 0.0000007864663 SCF= 41 Eeigen=-18474.0091792945168 (Hartree) NormRD= 0.0000003832757 SCF= 42 Eeigen=-18474.0090381896844 (Hartree) NormRD= 0.0000001867741 SCF= 43 Eeigen=-18474.0089391414876 (Hartree) NormRD= 0.0000000910113 SCF= 44 Eeigen=-18474.0088697142346 (Hartree) NormRD= 0.0000000443452 SCF= 45 Eeigen=-18474.0088211159054 (Hartree) NormRD= 0.0000000216058 SCF= 46 Eeigen=-18474.0087871419637 (Hartree) NormRD= 0.0000000105260 SCF= 47 Eeigen=-18474.0087634211013 (Hartree) NormRD= 0.0000000051278 SCF= 48 Eeigen=-18474.0087468791280 (Hartree) NormRD= 0.0000000024979 SCF= 49 Eeigen=-18474.0087353566778 (Hartree) NormRD= 0.0000000012167 SCF= 50 Eeigen=-18474.0087273399076 (Hartree) NormRD= 0.0000000005926 SCF= 51 Eeigen=-18474.0087217682485 (Hartree) NormRD= 0.0000000002886 SCF= 52 Eeigen=-18474.0087194761363 (Hartree) NormRD= 0.0000000001945 SCF= 53 Eeigen=-18474.0087189347614 (Hartree) NormRD= 0.0000000001749 SCF= 54 Eeigen=-18474.0087188349571 (Hartree) NormRD= 0.0000000001714 SCF= 55 Eeigen=-18474.0087188177204 (Hartree) NormRD= 0.0000000001708 SCF= 56 Eeigen=-18474.0087188079960 (Hartree) NormRD= 0.0000000001705 SCF= 57 Eeigen=-18474.0087187979843 (Hartree) NormRD= 0.0000000001701 SCF= 58 Eeigen=-18474.0087187881363 (Hartree) NormRD= 0.0000000001698 SCF= 59 Eeigen=-18474.0087187782592 (Hartree) NormRD= 0.0000000001695 SCF= 60 Eeigen=-18474.0087187684367 (Hartree) NormRD= 0.0000000001691 SCF= 61 Eeigen=-18474.0087187586178 (Hartree) NormRD= 0.0000000001688 SCF= 62 Eeigen=-18474.0087187489444 (Hartree) NormRD= 0.0000000001684 SCF= 63 Eeigen=-18474.0087187389690 (Hartree) NormRD= 0.0000000001681 SCF= 64 Eeigen=-18474.0087187291392 (Hartree) NormRD= 0.0000000001678 SCF= 65 Eeigen=-18474.0087187193894 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4389.5409628798170 n= 2 l= 0 -829.0407409990537 n= 2 l= 1 -697.8741821110166 n= 3 l= 0 -210.9447229834013 n= 3 l= 1 -174.3280053203643 n= 3 l= 2 -139.6547217343287 n= 4 l= 0 -54.2384975177979 n= 4 l= 1 -42.1207876502319 n= 4 l= 2 -29.0307423896568 n= 4 l= 3 -15.2307740610984 n= 5 l= 0 -12.0347681397383 n= 5 l= 1 -8.1814826645371 n= 5 l= 2 -3.8752913573514 n= 5 l= 3 -0.0341167390348 n= 6 l= 0 -1.7008876696998 n= 6 l= 1 -0.7920968589548 n= 7 l= 0 -0.0925693033968 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18474.0087187193894 Ekin = 34240.7883426974149 EHart = 11000.1596763383659 Exc = -476.8278648569049 Eec = -74081.8224401921325 Etot = Ekin + EHart + Exc + Eec Etot = -29317.7022860132565 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.69967234834547 l mu 0 1 -0.09471658681166 l mu 0 2 0.40773565398732 l mu 0 3 1.19803594911448 l mu 0 4 2.25181219280795 l mu 1 0 -0.79053513185864 l mu 1 1 0.07125117430216 l mu 1 2 0.63487865181299 l mu 1 3 1.48912617283279 l mu 1 4 2.59531289779453 l mu 2 0 -0.00877579619716 l mu 2 1 0.37066155102208 l mu 2 2 1.03458339406573 l mu 2 3 1.94976239382571 l mu 2 4 3.08410904079751 l mu 3 0 -0.03072133643265 l mu 3 1 0.34808229745672 l mu 3 2 0.90114662313986 l mu 3 3 1.69286351455489 l mu 3 4 2.73550592720637 l mu 4 0 0.54660331784688 l mu 4 1 1.16586169833834 l mu 4 2 1.96251586656086 l mu 4 3 2.97846948229574 l mu 4 4 4.23848537573401 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5