*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rn7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 86 max.ocupied.N 6 total.electron 86.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 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 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=-19592.7032484589618 (Hartree) NormRD=343500.6595641367603 SCF= 2 Eeigen=-16321.2952517336580 (Hartree) NormRD=355407.6388518190943 SCF= 3 Eeigen=-15603.2050656798983 (Hartree) NormRD=327536.2316125402576 SCF= 4 Eeigen=-15610.9548240889835 (Hartree) NormRD=318912.4754185063066 SCF= 5 Eeigen=-16019.7262029537287 (Hartree) NormRD=149732.9920020118880 SCF= 6 Eeigen=-15414.0378166416995 (Hartree) NormRD=68356.5734637421119 SCF= 7 Eeigen=-15055.1421988554685 (Hartree) NormRD=32379.7165763051780 SCF= 8 Eeigen=-14818.5864715476218 (Hartree) NormRD=15327.0507038126634 SCF= 9 Eeigen=-14697.9289626471636 (Hartree) NormRD=7268.3121241536892 SCF= 10 Eeigen=-14642.5623879482737 (Hartree) NormRD=3453.8619896648852 SCF= 11 Eeigen=-14620.4851030760874 (Hartree) NormRD=1645.0189666366975 SCF= 12 Eeigen=-14613.6044340445096 (Hartree) NormRD=785.4289613232544 SCF= 13 Eeigen=-14612.7889577855149 (Hartree) NormRD=375.9520508347338 SCF= 14 Eeigen=-14613.8995047632416 (Hartree) NormRD=180.3996159272279 SCF= 15 Eeigen=-14615.2731960066285 (Hartree) NormRD= 86.7595604217129 SCF= 16 Eeigen=-14616.3635537658392 (Hartree) NormRD= 41.8138154457343 SCF= 17 Eeigen=-14617.0876828046748 (Hartree) NormRD= 20.1885930880707 SCF= 18 Eeigen=-14617.5117580135538 (Hartree) NormRD= 9.7632197166085 SCF= 19 Eeigen=-14617.7312493867066 (Hartree) NormRD= 4.7285518851958 SCF= 20 Eeigen=-14617.8252746196595 (Hartree) NormRD= 2.2926394925332 SCF= 21 Eeigen=-14617.8479156956109 (Hartree) NormRD= 1.1127200700137 SCF= 22 Eeigen=-14617.8344327456380 (Hartree) NormRD= 0.5405208776612 SCF= 23 Eeigen=-14617.8055888613762 (Hartree) NormRD= 0.2627584146528 SCF= 24 Eeigen=-14617.7726659735326 (Hartree) NormRD= 0.1278107070967 SCF= 25 Eeigen=-14617.7413397742603 (Hartree) NormRD= 0.0622013820111 SCF= 26 Eeigen=-14617.7140415602134 (Hartree) NormRD= 0.0302842412120 SCF= 27 Eeigen=-14617.6914631384807 (Hartree) NormRD= 0.0147497407280 SCF= 28 Eeigen=-14617.6734021675074 (Hartree) NormRD= 0.0071857845762 SCF= 29 Eeigen=-14617.6593129872999 (Hartree) NormRD= 0.0035015630553 SCF= 30 Eeigen=-14617.6485167889041 (Hartree) NormRD= 0.0017065805049 SCF= 31 Eeigen=-14617.6403573353127 (Hartree) NormRD= 0.0008318612141 SCF= 32 Eeigen=-14617.6342578614876 (Hartree) NormRD= 0.0004055263769 SCF= 33 Eeigen=-14617.6297386591614 (Hartree) NormRD= 0.0001977054628 SCF= 34 Eeigen=-14617.6264148212904 (Hartree) NormRD= 0.0000963915054 SCF= 35 Eeigen=-14617.6239851916835 (Hartree) NormRD= 0.0000469970207 SCF= 36 Eeigen=-14617.6222184856433 (Hartree) NormRD= 0.0000229142580 SCF= 37 Eeigen=-14617.6209395976439 (Hartree) NormRD= 0.0000111722051 SCF= 38 Eeigen=-14617.6200174434907 (Hartree) NormRD= 0.0000054470890 SCF= 39 Eeigen=-14617.6193547848416 (Hartree) NormRD= 0.0000026556955 SCF= 40 Eeigen=-14617.6188800320597 (Hartree) NormRD= 0.0000012947231 SCF= 41 Eeigen=-14617.6185408098463 (Hartree) NormRD= 0.0000006311864 SCF= 42 Eeigen=-14617.6182990047273 (Hartree) NormRD= 0.0000003076935 SCF= 43 Eeigen=-14617.6181270090183 (Hartree) NormRD= 0.0000001499883 SCF= 44 Eeigen=-14617.6180049040904 (Hartree) NormRD= 0.0000000731094 SCF= 45 Eeigen=-14617.6179183694439 (Hartree) NormRD= 0.0000000356341 SCF= 46 Eeigen=-14617.6178571400560 (Hartree) NormRD= 0.0000000173674 SCF= 47 Eeigen=-14617.6178138787345 (Hartree) NormRD= 0.0000000084640 SCF= 48 Eeigen=-14617.6177833530201 (Hartree) NormRD= 0.0000000041247 SCF= 49 Eeigen=-14617.6177618399033 (Hartree) NormRD= 0.0000000020100 SCF= 50 Eeigen=-14617.6177466953741 (Hartree) NormRD= 0.0000000009794 SCF= 51 Eeigen=-14617.6177360452311 (Hartree) NormRD= 0.0000000004772 SCF= 52 Eeigen=-14617.6177287169339 (Hartree) NormRD= 0.0000000002367 SCF= 53 Eeigen=-14617.6177262408037 (Hartree) NormRD= 0.0000000001746 SCF= 54 Eeigen=-14617.6177257366071 (Hartree) NormRD= 0.0000000001631 SCF= 55 Eeigen=-14617.6177256514129 (Hartree) NormRD= 0.0000000001612 SCF= 56 Eeigen=-14617.6177256368792 (Hartree) NormRD= 0.0000000001609 SCF= 57 Eeigen=-14617.6177256221945 (Hartree) NormRD= 0.0000000001606 SCF= 58 Eeigen=-14617.6177256076262 (Hartree) NormRD= 0.0000000001602 SCF= 59 Eeigen=-14617.6177255930961 (Hartree) NormRD= 0.0000000001599 SCF= 60 Eeigen=-14617.6177255785587 (Hartree) NormRD= 0.0000000001596 SCF= 61 Eeigen=-14617.6177255639523 (Hartree) NormRD= 0.0000000001593 SCF= 62 Eeigen=-14617.6177255494549 (Hartree) NormRD= 0.0000000001589 SCF= 63 Eeigen=-14617.6177255349157 (Hartree) NormRD= 0.0000000001586 SCF= 64 Eeigen=-14617.6177255204657 (Hartree) NormRD= 0.0000000001583 SCF= 65 Eeigen=-14617.6177255059501 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3578.7417121586541 n= 2 l= 0 -652.6507400660330 n= 2 l= 1 -559.1135888136853 n= 3 l= 0 -160.0986545626949 n= 3 l= 1 -133.5517031015860 n= 3 l= 2 -106.1584815600063 n= 4 l= 0 -38.0697512192509 n= 4 l= 1 -29.3188373725881 n= 4 l= 2 -19.1060885149056 n= 4 l= 3 -7.9117545439188 n= 5 l= 0 -7.2935559262653 n= 5 l= 1 -4.7080428608125 n= 5 l= 2 -1.7067715622328 n= 6 l= 0 -0.7868222678696 n= 6 l= 1 -0.2840400376786 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14617.6177255059501 Ekin = 26820.2623835693848 EHart = 8974.9012805201928 Exc = -408.5385486049116 Eec = -58845.1967196796832 Etot = Ekin + EHart + Exc + Eec Etot = -23458.5716041950182 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.78522006200905 l mu 0 1 0.06565995805463 l mu 0 2 0.63883940068803 l mu 0 3 1.50058096869130 l mu 0 4 2.59941631094218 l mu 1 0 -0.28230441387810 l mu 1 1 0.22667891293924 l mu 1 2 0.86418375004020 l mu 1 3 1.74527128404209 l mu 1 4 2.78848689709701 l mu 2 0 -1.70176800903805 l mu 2 1 0.13127162859307 l mu 2 2 0.56496559788139 l mu 2 3 1.29540334011586 l mu 2 4 2.29320549827659 l mu 3 0 0.32287395137240 l mu 3 1 0.63991355119880 l mu 3 2 1.18111161559216 l mu 3 3 2.00123634557926 l mu 3 4 3.07284068939390 l mu 4 0 0.58542480343680 l mu 4 1 1.21198514222122 l mu 4 2 2.02893008930760 l mu 4 3 3.06981374613640 l mu 4 4 4.35475871319644 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5