*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ac6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 89 max.ocupied.N 7 total.electron 89.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 6.00000 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=-21835.3997849116022 (Hartree) NormRD=388715.9436903363094 SCF= 2 Eeigen=-17781.6496449736696 (Hartree) NormRD=401732.3475272040232 SCF= 3 Eeigen=-16833.1083656176415 (Hartree) NormRD=370664.9428711862420 SCF= 4 Eeigen=-16845.1866955084552 (Hartree) NormRD=360721.7595723581617 SCF= 5 Eeigen=-17330.7733332338539 (Hartree) NormRD=168209.8880086698337 SCF= 6 Eeigen=-16775.1452674700267 (Hartree) NormRD=77613.3457642267458 SCF= 7 Eeigen=-16408.7966969854933 (Hartree) NormRD=36401.7983355806209 SCF= 8 Eeigen=-16154.9317007503651 (Hartree) NormRD=17211.4226359775312 SCF= 9 Eeigen=-16024.4054638831240 (Hartree) NormRD=8151.0439154110445 SCF= 10 Eeigen=-15963.4834584286964 (Hartree) NormRD=3867.6899268633233 SCF= 11 Eeigen=-15938.3887142570547 (Hartree) NormRD=1839.3235959935428 SCF= 12 Eeigen=-15929.8807369224687 (Hartree) NormRD=876.8369111584182 SCF= 13 Eeigen=-15928.1145849417808 (Hartree) NormRD=419.0511241479716 SCF= 14 Eeigen=-15928.5914120376201 (Hartree) NormRD=200.7626171745524 SCF= 15 Eeigen=-15929.5092750028143 (Hartree) NormRD= 96.4072556418040 SCF= 16 Eeigen=-15930.2750981023091 (Hartree) NormRD= 46.3946039956030 SCF= 17 Eeigen=-15930.7731632602863 (Hartree) NormRD= 22.3699173226625 SCF= 18 Eeigen=-15931.0437617834341 (Hartree) NormRD= 10.8039595666960 SCF= 19 Eeigen=-15931.1606475023655 (Hartree) NormRD= 5.2260603152461 SCF= 20 Eeigen=-15931.1850891064623 (Hartree) NormRD= 2.5310842690717 SCF= 21 Eeigen=-15931.1610917478629 (Hartree) NormRD= 1.2272203585477 SCF= 22 Eeigen=-15931.1159075776850 (Hartree) NormRD= 0.5956052734282 SCF= 23 Eeigen=-15931.0648279816414 (Hartree) NormRD= 0.2893118885219 SCF= 24 Eeigen=-15931.0163185605034 (Hartree) NormRD= 0.1406267861060 SCF= 25 Eeigen=-15930.9738518018621 (Hartree) NormRD= 0.0683957572102 SCF= 26 Eeigen=-15930.9384939831762 (Hartree) NormRD= 0.0332819241856 SCF= 27 Eeigen=-15930.9100714944252 (Hartree) NormRD= 0.0162020428487 SCF= 28 Eeigen=-15930.8877854349375 (Hartree) NormRD= 0.0078900873693 SCF= 29 Eeigen=-15930.8706314798274 (Hartree) NormRD= 0.0038434149856 SCF= 30 Eeigen=-15930.8576151044781 (Hartree) NormRD= 0.0018726326103 SCF= 31 Eeigen=-15930.8478536714210 (Hartree) NormRD= 0.0009125717949 SCF= 32 Eeigen=-15930.8405886157652 (Hartree) NormRD= 0.0004447784141 SCF= 33 Eeigen=-15930.8352306706220 (Hartree) NormRD= 0.0002168040038 SCF= 34 Eeigen=-15930.8313038217093 (Hartree) NormRD= 0.0001056878274 SCF= 35 Eeigen=-15930.8284411895493 (Hartree) NormRD= 0.0000515235502 SCF= 36 Eeigen=-15930.8263639830257 (Hartree) NormRD= 0.0000251188899 SCF= 37 Eeigen=-15930.8248627529611 (Hartree) NormRD= 0.0000122461937 SCF= 38 Eeigen=-15930.8237816062865 (Hartree) NormRD= 0.0000059703694 SCF= 39 Eeigen=-15930.8230054105115 (Hartree) NormRD= 0.0000029106853 SCF= 40 Eeigen=-15930.8224496854327 (Hartree) NormRD= 0.0000014189879 SCF= 41 Eeigen=-15930.8220527876474 (Hartree) NormRD= 0.0000006917480 SCF= 42 Eeigen=-15930.8217699483757 (Hartree) NormRD= 0.0000003372093 SCF= 43 Eeigen=-15930.8215687915454 (Hartree) NormRD= 0.0000001643734 SCF= 44 Eeigen=-15930.8214259851502 (Hartree) NormRD= 0.0000000801201 SCF= 45 Eeigen=-15930.8213247688036 (Hartree) NormRD= 0.0000000390507 SCF= 46 Eeigen=-15930.8212531376139 (Hartree) NormRD= 0.0000000190323 SCF= 47 Eeigen=-15930.8212025132616 (Hartree) NormRD= 0.0000000092753 SCF= 48 Eeigen=-15930.8211667799187 (Hartree) NormRD= 0.0000000045200 SCF= 49 Eeigen=-15930.8211415866645 (Hartree) NormRD= 0.0000000022026 SCF= 50 Eeigen=-15930.8211238432723 (Hartree) NormRD= 0.0000000010732 SCF= 51 Eeigen=-15930.8211113598372 (Hartree) NormRD= 0.0000000005229 SCF= 52 Eeigen=-15930.8211025848450 (Hartree) NormRD= 0.0000000002548 SCF= 53 Eeigen=-15930.8210993616776 (Hartree) NormRD= 0.0000000001806 SCF= 54 Eeigen=-15930.8210986689264 (Hartree) NormRD= 0.0000000001664 SCF= 55 Eeigen=-15930.8210985490150 (Hartree) NormRD= 0.0000000001640 SCF= 56 Eeigen=-15930.8210985291189 (Hartree) NormRD= 0.0000000001636 SCF= 57 Eeigen=-15930.8210985123569 (Hartree) NormRD= 0.0000000001633 SCF= 58 Eeigen=-15930.8210984958678 (Hartree) NormRD= 0.0000000001629 SCF= 59 Eeigen=-15930.8210984794077 (Hartree) NormRD= 0.0000000001626 SCF= 60 Eeigen=-15930.8210984629713 (Hartree) NormRD= 0.0000000001623 SCF= 61 Eeigen=-15930.8210984465077 (Hartree) NormRD= 0.0000000001620 SCF= 62 Eeigen=-15930.8210984300404 (Hartree) NormRD= 0.0000000001616 SCF= 63 Eeigen=-15930.8210984136240 (Hartree) NormRD= 0.0000000001613 SCF= 64 Eeigen=-15930.8210983974986 (Hartree) NormRD= 0.0000000001610 SCF= 65 Eeigen=-15930.8210983806493 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3828.2532543357202 n= 2 l= 0 -708.7902243284057 n= 2 l= 1 -609.5860679920622 n= 3 l= 0 -176.8737473050976 n= 3 l= 1 -148.5479155257744 n= 3 l= 2 -118.6344206144568 n= 4 l= 0 -43.7372779879849 n= 4 l= 1 -34.2731439141952 n= 4 l= 2 -23.0474752041223 n= 4 l= 3 -10.9123263414255 n= 5 l= 0 -9.2638328955050 n= 5 l= 1 -6.3401855046213 n= 5 l= 2 -2.8440961410286 n= 6 l= 0 -1.3303562013992 n= 6 l= 1 -0.6400503249731 n= 6 l= 2 0.0266049496817 n= 7 l= 0 0.0031753618420 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15930.8210983806493 Ekin = 28931.7931332476110 EHart = 9660.3815420467763 Exc = -431.7522888319212 Eec = -63610.0239943665074 Etot = Ekin + EHart + Exc + Eec Etot = -25449.6016079040419 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.32910528777351 l mu 0 1 0.00088646462443 l mu 0 2 0.79014887559389 l mu 0 3 1.97609131880018 l mu 0 4 3.47428727480635 l mu 1 0 -0.63831542775814 l mu 1 1 0.20846822075439 l mu 1 2 1.08587800847747 l mu 1 3 2.32647692977298 l mu 1 4 3.85279210070227 l mu 2 0 -2.83847793023424 l mu 2 1 0.02647087098738 l mu 2 2 0.61557757606583 l mu 2 3 1.61913483357255 l mu 2 4 2.98941277914552 l mu 3 0 0.11361922817289 l mu 3 1 0.53171559161963 l mu 3 2 1.33160275001121 l mu 3 3 2.47033967166747 l mu 3 4 3.95499287472865 l mu 4 0 0.71906011101255 l mu 4 1 1.51039969544839 l mu 4 2 2.57310105284340 l mu 4 3 3.97981246479571 l mu 4 4 5.73607385689171 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5