*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Po9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 84 max.ocupied.N 6 total.electron 84.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.50000 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 9.00000 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=-18258.3045786324001 (Hartree) NormRD=304509.7782477511209 SCF= 2 Eeigen=-15310.1274116989825 (Hartree) NormRD=317766.5421005614335 SCF= 3 Eeigen=-14733.0497446551890 (Hartree) NormRD=292565.9210788375931 SCF= 4 Eeigen=-14739.6761337845510 (Hartree) NormRD=284940.6175944420975 SCF= 5 Eeigen=-15117.9511072317127 (Hartree) NormRD=133829.3496262562694 SCF= 6 Eeigen=-14519.2886312368209 (Hartree) NormRD=60484.6642835054299 SCF= 7 Eeigen=-14041.2684768979925 (Hartree) NormRD=28866.0155164802163 SCF= 8 Eeigen=-13869.1216221582199 (Hartree) NormRD=13639.2742801232562 SCF= 9 Eeigen=-13782.2094524358163 (Hartree) NormRD=6451.2441216084944 SCF= 10 Eeigen=-13742.5279372912009 (Hartree) NormRD=3059.7679987417414 SCF= 11 Eeigen=-13727.2040289338693 (Hartree) NormRD=1455.3176168771927 SCF= 12 Eeigen=-13722.9722049823486 (Hartree) NormRD=694.1458507104899 SCF= 13 Eeigen=-13723.0415527366767 (Hartree) NormRD=331.9932207036292 SCF= 14 Eeigen=-13724.4263909924430 (Hartree) NormRD=159.2243801362375 SCF= 15 Eeigen=-13725.9006163984195 (Hartree) NormRD= 76.5438277278481 SCF= 16 Eeigen=-13727.0914681606810 (Hartree) NormRD= 36.8757268306809 SCF= 17 Eeigen=-13727.9386288785317 (Hartree) NormRD= 17.8002977205774 SCF= 18 Eeigen=-13728.4954709467384 (Hartree) NormRD= 8.6062473610031 SCF= 19 Eeigen=-13728.8394531894482 (Hartree) NormRD= 4.1669718527028 SCF= 20 Eeigen=-13729.0400327982024 (Hartree) NormRD= 2.0200423713751 SCF= 21 Eeigen=-13729.1495169910631 (Hartree) NormRD= 0.9803110680308 SCF= 22 Eeigen=-13729.2037362622505 (Hartree) NormRD= 0.4761464728487 SCF= 23 Eeigen=-13729.2264472891202 (Hartree) NormRD= 0.2314411146446 SCF= 24 Eeigen=-13729.2320911711868 (Hartree) NormRD= 0.1125672626930 SCF= 25 Eeigen=-13729.2296266677167 (Hartree) NormRD= 0.0547787285984 SCF= 26 Eeigen=-13729.2233096526834 (Hartree) NormRD= 0.0266682253572 SCF= 27 Eeigen=-13729.2159402878551 (Hartree) NormRD= 0.0129875954940 SCF= 28 Eeigen=-13729.2088796897951 (Hartree) NormRD= 0.0063268427116 SCF= 29 Eeigen=-13729.2027088985633 (Hartree) NormRD= 0.0030827928261 SCF= 30 Eeigen=-13729.1975966060818 (Hartree) NormRD= 0.0015023795813 SCF= 31 Eeigen=-13729.1935071513708 (Hartree) NormRD= 0.0007322766858 SCF= 32 Eeigen=-13729.1903159583908 (Hartree) NormRD= 0.0003569569568 SCF= 33 Eeigen=-13729.1878712502712 (Hartree) NormRD= 0.0001740158743 SCF= 34 Eeigen=-13729.1860249536330 (Hartree) NormRD= 0.0000848366605 SCF= 35 Eeigen=-13729.1846463556012 (Hartree) NormRD= 0.0000413609967 SCF= 36 Eeigen=-13729.1836264782687 (Hartree) NormRD= 0.0000201652550 SCF= 37 Eeigen=-13729.1828777682204 (Hartree) NormRD= 0.0000098314047 SCF= 38 Eeigen=-13729.1823316873688 (Hartree) NormRD= 0.0000047931554 SCF= 39 Eeigen=-13729.1819356041651 (Hartree) NormRD= 0.0000023367777 SCF= 40 Eeigen=-13729.1816496951560 (Hartree) NormRD= 0.0000011391999 SCF= 41 Eeigen=-13729.1814441795668 (Hartree) NormRD= 0.0000005553496 SCF= 42 Eeigen=-13729.1812969981747 (Hartree) NormRD= 0.0000002707166 SCF= 43 Eeigen=-13729.1811919396914 (Hartree) NormRD= 0.0000001319604 SCF= 44 Eeigen=-13729.1811171692334 (Hartree) NormRD= 0.0000000643208 SCF= 45 Eeigen=-13729.1810640961248 (Hartree) NormRD= 0.0000000313500 SCF= 46 Eeigen=-13729.1810265147396 (Hartree) NormRD= 0.0000000152792 SCF= 47 Eeigen=-13729.1809999617490 (Hartree) NormRD= 0.0000000074463 SCF= 48 Eeigen=-13729.1809812385127 (Hartree) NormRD= 0.0000000036288 SCF= 49 Eeigen=-13729.1809680610168 (Hartree) NormRD= 0.0000000017683 SCF= 50 Eeigen=-13729.1809588024535 (Hartree) NormRD= 0.0000000008616 SCF= 51 Eeigen=-13729.1809523079573 (Hartree) NormRD= 0.0000000004198 SCF= 52 Eeigen=-13729.1809483885863 (Hartree) NormRD= 0.0000000002298 SCF= 53 Eeigen=-13729.1809471692777 (Hartree) NormRD= 0.0000000001823 SCF= 54 Eeigen=-13729.1809469196360 (Hartree) NormRD= 0.0000000001733 SCF= 55 Eeigen=-13729.1809468752108 (Hartree) NormRD= 0.0000000001717 SCF= 56 Eeigen=-13729.1809468655374 (Hartree) NormRD= 0.0000000001713 SCF= 57 Eeigen=-13729.1809468558622 (Hartree) NormRD= 0.0000000001710 SCF= 58 Eeigen=-13729.1809468461943 (Hartree) NormRD= 0.0000000001707 SCF= 59 Eeigen=-13729.1809468365009 (Hartree) NormRD= 0.0000000001703 SCF= 60 Eeigen=-13729.1809468267475 (Hartree) NormRD= 0.0000000001700 SCF= 61 Eeigen=-13729.1809468171432 (Hartree) NormRD= 0.0000000001696 SCF= 62 Eeigen=-13729.1809468074243 (Hartree) NormRD= 0.0000000001693 SCF= 63 Eeigen=-13729.1809467978528 (Hartree) NormRD= 0.0000000001689 SCF= 64 Eeigen=-13729.1809467881667 (Hartree) NormRD= 0.0000000001686 SCF= 65 Eeigen=-13729.1809467785970 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3388.3139213305030 n= 2 l= 0 -612.4304658867584 n= 2 l= 1 -527.2541705202038 n= 3 l= 0 -148.6575103248528 n= 3 l= 1 -124.3330439303530 n= 3 l= 2 -98.5331442130287 n= 4 l= 0 -34.4838841489957 n= 4 l= 1 -26.4654786324776 n= 4 l= 2 -16.8899505785320 n= 4 l= 3 -6.3197065423580 n= 5 l= 0 -6.2304205555670 n= 5 l= 1 -3.9197776331574 n= 5 l= 2 -1.2317942444545 n= 6 l= 0 -0.6166746315699 n= 6 l= 1 -0.2138966929479 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13729.1809467785970 Ekin = 25114.1562725924014 EHart = 8509.6878993356659 Exc = -392.2474264133894 Eec = -55341.8880213860975 Etot = Ekin + EHart + Exc + Eec Etot = -22110.2912758714192 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.61511391284834 l mu 0 1 0.01034509557234 l mu 0 2 0.32714021366751 l mu 0 3 0.81713363811546 l mu 0 4 1.45817591032694 l mu 1 0 -3.91369232934055 l mu 1 1 -0.22928744934795 l mu 1 2 0.10493514401966 l mu 1 3 0.46068203470531 l mu 1 4 0.98465127832575 l mu 2 0 -1.22763193442993 l mu 2 1 0.08094281263596 l mu 2 2 0.33080811457365 l mu 2 3 0.75168714667027 l mu 2 4 1.33177377813426 l mu 3 0 0.21351136314330 l mu 3 1 0.46803070016069 l mu 3 2 0.80246087229102 l mu 3 3 1.26934316526641 l mu 3 4 1.88771053948794 l mu 4 0 0.35585471407966 l mu 4 1 0.74059628831089 l mu 4 2 1.23957626745082 l mu 4 3 1.85396927570740 l mu 4 4 2.59039509540977 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5