*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-266.0602559380189 (Hartree) NormRD= 0.2221054176017 SCF= 2 Eeigen=-265.8356299724687 (Hartree) NormRD= 0.1863644518824 SCF= 3 Eeigen=-265.8310569935589 (Hartree) NormRD= 0.1839518160240 SCF= 4 Eeigen=-265.4814763309110 (Hartree) NormRD= 0.0458640922144 SCF= 5 Eeigen=-265.3891647107324 (Hartree) NormRD= 0.0053575810481 SCF= 6 Eeigen=-265.3750418323131 (Hartree) NormRD= 0.0003611380357 SCF= 7 Eeigen=-265.3683859345585 (Hartree) NormRD= 0.0000155736323 SCF= 8 Eeigen=-265.3687528779421 (Hartree) NormRD= 0.0000005475123 SCF= 9 Eeigen=-265.3679404198286 (Hartree) NormRD= 0.0000000187525 SCF= 10 Eeigen=-265.3683248694490 (Hartree) NormRD= 0.0000000008879 SCF= 11 Eeigen=-265.3680941556327 (Hartree) NormRD= 0.0000000000606 SCF= 12 Eeigen=-265.3682026958468 (Hartree) NormRD= 0.0000000000087 SCF= 13 Eeigen=-265.3682002183455 (Hartree) NormRD= 0.0000000000075 SCF= 14 Eeigen=-265.3682001656030 (Hartree) NormRD= 0.0000000000188 SCF= 15 Eeigen=-265.3682000409606 (Hartree) NormRD= 0.0000000000187 SCF= 16 Eeigen=-265.3681999165548 (Hartree) NormRD= 0.0000000000187 SCF= 17 Eeigen=-265.3681997923901 (Hartree) NormRD= 0.0000000000186 SCF= 18 Eeigen=-265.3681996684680 (Hartree) NormRD= 0.0000000000185 SCF= 19 Eeigen=-265.3681995447807 (Hartree) NormRD= 0.0000000000185 SCF= 20 Eeigen=-265.3681994213388 (Hartree) NormRD= 0.0000000000184 SCF= 21 Eeigen=-265.3681992981208 (Hartree) NormRD= 0.0000000000183 SCF= 22 Eeigen=-265.3681991751495 (Hartree) NormRD= 0.0000000000182 SCF= 23 Eeigen=-265.3681990524123 (Hartree) NormRD= 0.0000000000182 SCF= 24 Eeigen=-265.3681989299108 (Hartree) NormRD= 0.0000000000181 SCF= 25 Eeigen=-265.3681988076480 (Hartree) NormRD= 0.0000000000180 SCF= 26 Eeigen=-265.3681986856191 (Hartree) NormRD= 0.0000000000180 SCF= 27 Eeigen=-265.3681985638260 (Hartree) NormRD= 0.0000000000179 SCF= 28 Eeigen=-265.3681984422660 (Hartree) NormRD= 0.0000000000178 SCF= 29 Eeigen=-265.3681983209408 (Hartree) NormRD= 0.0000000000177 SCF= 30 Eeigen=-265.3681981998478 (Hartree) NormRD= 0.0000000000177 SCF= 31 Eeigen=-265.3681980789890 (Hartree) NormRD= 0.0000000000176 SCF= 32 Eeigen=-265.3681979583631 (Hartree) NormRD= 0.0000000000175 SCF= 33 Eeigen=-265.3681978379693 (Hartree) NormRD= 0.0000000000175 SCF= 34 Eeigen=-265.3681977178064 (Hartree) NormRD= 0.0000000000174 SCF= 35 Eeigen=-265.3681975978767 (Hartree) NormRD= 0.0000000000173 SCF= 36 Eeigen=-265.3681974781775 (Hartree) NormRD= 0.0000000000173 SCF= 37 Eeigen=-265.3681973587213 (Hartree) NormRD= 0.0000000000172 SCF= 38 Eeigen=-265.3681972394677 (Hartree) NormRD= 0.0000000000171 SCF= 39 Eeigen=-265.3681971204617 (Hartree) NormRD= 0.0000000000171 SCF= 40 Eeigen=-265.3681970016775 (Hartree) NormRD= 0.0000000000170 SCF= 41 Eeigen=-265.3681968831265 (Hartree) NormRD= 0.0000000000169 SCF= 42 Eeigen=-265.3681967648027 (Hartree) NormRD= 0.0000000000169 SCF= 43 Eeigen=-265.3681966466891 (Hartree) NormRD= 0.0000000000168 SCF= 44 Eeigen=-265.3681965288372 (Hartree) NormRD= 0.0000000000167 SCF= 45 Eeigen=-265.3681964111971 (Hartree) NormRD= 0.0000000000167 SCF= 46 Eeigen=-265.3681962937823 (Hartree) NormRD= 0.0000000000166 SCF= 47 Eeigen=-265.3681961765906 (Hartree) NormRD= 0.0000000000165 SCF= 48 Eeigen=-265.3681960596280 (Hartree) NormRD= 0.0000000000165 SCF= 49 Eeigen=-265.3681959428820 (Hartree) NormRD= 0.0000000000164 SCF= 50 Eeigen=-265.3681958263762 (Hartree) NormRD= 0.0000000000163 SCF= 51 Eeigen=-265.3681957100870 (Hartree) NormRD= 0.0000000000163 SCF= 52 Eeigen=-265.3681955940206 (Hartree) NormRD= 0.0000000000162 SCF= 53 Eeigen=-265.3681954781786 (Hartree) NormRD= 0.0000000000162 SCF= 54 Eeigen=-265.3681953625590 (Hartree) NormRD= 0.0000000000161 SCF= 55 Eeigen=-265.3681952471597 (Hartree) NormRD= 0.0000000000160 SCF= 56 Eeigen=-265.3681951319874 (Hartree) NormRD= 0.0000000000160 SCF= 57 Eeigen=-265.3681950170354 (Hartree) NormRD= 0.0000000000159 SCF= 58 Eeigen=-265.3681949023016 (Hartree) NormRD= 0.0000000000158 SCF= 59 Eeigen=-265.3681947877929 (Hartree) NormRD= 0.0000000000158 SCF= 60 Eeigen=-265.3681946735001 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.7712326101243 n= 2 l= 0 -9.2488972756902 n= 2 l= 1 -7.0401725581162 n= 3 l= 0 -0.7546514127197 n= 3 l= 1 -0.3155193455469 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -265.3681946735001 Ekin = 461.3147160637348 EHart = 203.6083211366693 Exc = -26.7385790295013 Eec = -1098.5493963081028 Etot = Ekin + EHart + Exc + Eec Etot = -460.3649381372001 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.75285807946687 l mu 0 1 0.10452545606717 l mu 0 2 0.72007033222207 l mu 0 3 1.65347060403978 l mu 0 4 2.86341715680903 l mu 1 0 -0.31349891817380 l mu 1 1 0.23227174399014 l mu 1 2 0.88252476995491 l mu 1 3 1.83003480047331 l mu 1 4 3.04753710500108 l mu 2 0 0.18520596175254 l mu 2 1 0.54019145292674 l mu 2 2 1.18354196321466 l mu 2 3 2.11390753313877 l mu 2 4 3.32529849310900 l mu 3 0 0.48161552922272 l mu 3 1 1.10726137099378 l mu 3 2 1.97056504000441 l mu 3 3 3.09255465273040 l mu 3 4 4.48594101373349 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5