*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bi9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 83 max.ocupied.N 6 total.electron 83.0000 valence.electron 21.0000 <<< 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 -3.70000 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=-17615.2456198999098 (Hartree) NormRD=286318.9807634053868 SCF= 2 Eeigen=-14828.0588584093766 (Hartree) NormRD=299881.3679799014353 SCF= 3 Eeigen=-14310.4401069172964 (Hartree) NormRD=276347.6082065920345 SCF= 4 Eeigen=-14317.0292443350208 (Hartree) NormRD=269061.1237359914230 SCF= 5 Eeigen=-14683.3146767690214 (Hartree) NormRD=126387.4005257743120 SCF= 6 Eeigen=-14125.5494759125777 (Hartree) NormRD=56768.3932521876413 SCF= 7 Eeigen=-13672.4276549576698 (Hartree) NormRD=27243.6852207445809 SCF= 8 Eeigen=-13462.6916787759565 (Hartree) NormRD=12859.3138383467940 SCF= 9 Eeigen=-13358.7242137050052 (Hartree) NormRD=6081.5841673901032 SCF= 10 Eeigen=-13313.1503807406261 (Hartree) NormRD=2882.7874700316497 SCF= 11 Eeigen=-13296.3387341053876 (Hartree) NormRD=1370.0246757661121 SCF= 12 Eeigen=-13291.9442079337314 (Hartree) NormRD=652.8954157308037 SCF= 13 Eeigen=-13292.0827721392943 (Hartree) NormRD=312.0152526109272 SCF= 14 Eeigen=-13293.4519189743369 (Hartree) NormRD=149.5131199222291 SCF= 15 Eeigen=-13294.8646947171765 (Hartree) NormRD= 71.8259330654060 SCF= 16 Eeigen=-13295.9875848600932 (Hartree) NormRD= 34.5824250147423 SCF= 17 Eeigen=-13296.7851474923700 (Hartree) NormRD= 16.6838307792292 SCF= 18 Eeigen=-13297.3139306795820 (Hartree) NormRD= 8.0636731231325 SCF= 19 Eeigen=-13297.6476335285424 (Hartree) NormRD= 3.9028566153324 SCF= 20 Eeigen=-13297.8480094117513 (Hartree) NormRD= 1.8914360600997 SCF= 21 Eeigen=-13297.9630110028138 (Hartree) NormRD= 0.9176500607191 SCF= 22 Eeigen=-13298.0249151924909 (Hartree) NormRD= 0.4456202417993 SCF= 23 Eeigen=-13298.0556933603857 (Hartree) NormRD= 0.2165668039646 SCF= 24 Eeigen=-13298.0680623018325 (Hartree) NormRD= 0.1053177062644 SCF= 25 Eeigen=-13298.0709934219140 (Hartree) NormRD= 0.0512444301965 SCF= 26 Eeigen=-13298.0691838155744 (Hartree) NormRD= 0.0249451871444 SCF= 27 Eeigen=-13298.0653920643672 (Hartree) NormRD= 0.0121474871105 SCF= 28 Eeigen=-13298.0610794363238 (Hartree) NormRD= 0.0059171909675 SCF= 29 Eeigen=-13298.0569781686700 (Hartree) NormRD= 0.0028830255644 SCF= 30 Eeigen=-13298.0534040367475 (Hartree) NormRD= 0.0014049579698 SCF= 31 Eeigen=-13298.0504469998396 (Hartree) NormRD= 0.0006847650660 SCF= 32 Eeigen=-13298.0480835328235 (Hartree) NormRD= 0.0003337856468 SCF= 33 Eeigen=-13298.0462404392856 (Hartree) NormRD= 0.0001627152914 SCF= 34 Eeigen=-13298.0448294402959 (Hartree) NormRD= 0.0000793254803 SCF= 35 Eeigen=-13298.0437646418013 (Hartree) NormRD= 0.0000386733230 SCF= 36 Eeigen=-13298.0429702893489 (Hartree) NormRD= 0.0000188545895 SCF= 37 Eeigen=-13298.0423832498018 (Hartree) NormRD= 0.0000091922787 SCF= 38 Eeigen=-13298.0419528168131 (Hartree) NormRD= 0.0000044815128 SCF= 39 Eeigen=-13298.0416393097839 (Hartree) NormRD= 0.0000021848280 SCF= 40 Eeigen=-13298.0414122715865 (Hartree) NormRD= 0.0000010651179 SCF= 41 Eeigen=-13298.0412486710629 (Hartree) NormRD= 0.0000005192341 SCF= 42 Eeigen=-13298.0411312984561 (Hartree) NormRD= 0.0000002531114 SCF= 43 Eeigen=-13298.0410474182481 (Hartree) NormRD= 0.0000001233791 SCF= 44 Eeigen=-13298.0409876817957 (Hartree) NormRD= 0.0000000601384 SCF= 45 Eeigen=-13298.0409452729600 (Hartree) NormRD= 0.0000000293117 SCF= 46 Eeigen=-13298.0409152515676 (Hartree) NormRD= 0.0000000142860 SCF= 47 Eeigen=-13298.0408940548132 (Hartree) NormRD= 0.0000000069624 SCF= 48 Eeigen=-13298.0408791247737 (Hartree) NormRD= 0.0000000033930 SCF= 49 Eeigen=-13298.0408686322298 (Hartree) NormRD= 0.0000000016534 SCF= 50 Eeigen=-13298.0408612738320 (Hartree) NormRD= 0.0000000008057 SCF= 51 Eeigen=-13298.0408561234726 (Hartree) NormRD= 0.0000000003926 SCF= 52 Eeigen=-13298.0408532245619 (Hartree) NormRD= 0.0000000002248 SCF= 53 Eeigen=-13298.0408523639162 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-13298.0408521891277 (Hartree) NormRD= 0.0000000001761 SCF= 55 Eeigen=-13298.0408521576373 (Hartree) NormRD= 0.0000000001747 SCF= 56 Eeigen=-13298.0408521495956 (Hartree) NormRD= 0.0000000001743 SCF= 57 Eeigen=-13298.0408521416175 (Hartree) NormRD= 0.0000000001740 SCF= 58 Eeigen=-13298.0408521337249 (Hartree) NormRD= 0.0000000001736 SCF= 59 Eeigen=-13298.0408521256632 (Hartree) NormRD= 0.0000000001733 SCF= 60 Eeigen=-13298.0408521177233 (Hartree) NormRD= 0.0000000001729 SCF= 61 Eeigen=-13298.0408521097743 (Hartree) NormRD= 0.0000000001726 SCF= 62 Eeigen=-13298.0408521018599 (Hartree) NormRD= 0.0000000001723 SCF= 63 Eeigen=-13298.0408520938909 (Hartree) NormRD= 0.0000000001719 SCF= 64 Eeigen=-13298.0408520859582 (Hartree) NormRD= 0.0000000001716 SCF= 65 Eeigen=-13298.0408520780657 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3295.6410725526548 n= 2 l= 0 -592.9933230694855 n= 2 l= 1 -511.7319888740425 n= 3 l= 0 -143.1518293542737 n= 3 l= 1 -119.8683725347037 n= 3 l= 2 -94.8360687805653 n= 4 l= 0 -32.7682133844714 n= 4 l= 1 -25.0927790476112 n= 4 l= 2 -15.8249221653595 n= 4 l= 3 -5.5640314897863 n= 5 l= 0 -5.7194538453294 n= 5 l= 1 -3.5372760407619 n= 5 l= 2 -1.0026358587499 n= 6 l= 0 -0.5280779309407 n= 6 l= 1 -0.1739013057610 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13298.0408520780657 Ekin = 24292.6114971898060 EHart = 8282.9453319721870 Exc = -384.2308631427155 Eec = -53646.3772971601356 Etot = Ekin + EHart + Exc + Eec Etot = -21455.0513311408577 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.52661461329645 l mu 0 1 0.01919327030355 l mu 0 2 0.34423955804500 l mu 0 3 0.83932103966671 l mu 0 4 1.47651946942334 l mu 1 0 -3.53149399289826 l mu 1 1 -0.18316377857359 l mu 1 2 0.11718447485266 l mu 1 3 0.48318060487720 l mu 1 4 1.01510452044207 l mu 2 0 -0.99880616642538 l mu 2 1 0.08439417236584 l mu 2 2 0.34423139713875 l mu 2 3 0.77345311546586 l mu 2 4 1.36040638516971 l mu 3 0 0.21114301995305 l mu 3 1 0.47847967057101 l mu 3 2 0.83032296878242 l mu 3 3 1.30453568759919 l mu 3 4 1.92469689621281 l mu 4 0 0.35175718708209 l mu 4 1 0.73892820588099 l mu 4 2 1.24174848631063 l mu 4 3 1.86141530864328 l mu 4 4 2.60392304373900 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5