*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 39 max.ocupied.N 5 total.electron 39.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2659.9963964441768 (Hartree) NormRD=10006.9720826970461 SCF= 2 Eeigen=-2356.2078104224502 (Hartree) NormRD=9461.1945817545929 SCF= 3 Eeigen=-2353.3858892655085 (Hartree) NormRD=9099.8854338027450 SCF= 4 Eeigen=-2350.7312886809041 (Hartree) NormRD=2183.9040319657770 SCF= 5 Eeigen=-2057.5034486219424 (Hartree) NormRD=266.5768382145859 SCF= 6 Eeigen=-2029.2304427794866 (Hartree) NormRD= 18.6843972064615 SCF= 7 Eeigen=-2009.9683561906506 (Hartree) NormRD= 0.8359186963214 SCF= 8 Eeigen=-2017.7898940422997 (Hartree) NormRD= 0.0640075378975 SCF= 9 Eeigen=-2012.7448894566990 (Hartree) NormRD= 0.0079725468199 SCF= 10 Eeigen=-2015.5492660973869 (Hartree) NormRD= 0.0025428672804 SCF= 11 Eeigen=-2013.9173714844515 (Hartree) NormRD= 0.0007606376373 SCF= 12 Eeigen=-2014.8510431055518 (Hartree) NormRD= 0.0002523693134 SCF= 13 Eeigen=-2014.3141060039502 (Hartree) NormRD= 0.0000822764328 SCF= 14 Eeigen=-2014.6223498533536 (Hartree) NormRD= 0.0000272334953 SCF= 15 Eeigen=-2014.4448803590910 (Hartree) NormRD= 0.0000090174933 SCF= 16 Eeigen=-2014.5470314107483 (Hartree) NormRD= 0.0000029878145 SCF= 17 Eeigen=-2014.4882295987534 (Hartree) NormRD= 0.0000009899058 SCF= 18 Eeigen=-2014.5220761130338 (Hartree) NormRD= 0.0000002852300 SCF= 19 Eeigen=-2014.5041905776245 (Hartree) NormRD= 0.0000000802009 SCF= 20 Eeigen=-2014.5139565838190 (Hartree) NormRD= 0.0000000304706 SCF= 21 Eeigen=-2014.5079038963945 (Hartree) NormRD= 0.0000000083762 SCF= 22 Eeigen=-2014.5108894822399 (Hartree) NormRD= 0.0000000024096 SCF= 23 Eeigen=-2014.5090197197962 (Hartree) NormRD= 0.0000000009402 SCF= 24 Eeigen=-2014.5101055664372 (Hartree) NormRD= 0.0000000003230 SCF= 25 Eeigen=-2014.5095203516723 (Hartree) NormRD= 0.0000000000768 SCF= 26 Eeigen=-2014.5096114050677 (Hartree) NormRD= 0.0000000000209 SCF= 27 Eeigen=-2014.5096150545237 (Hartree) NormRD= 0.0000000000194 SCF= 28 Eeigen=-2014.5096152428971 (Hartree) NormRD= 0.0000000000193 SCF= 29 Eeigen=-2014.5096154308928 (Hartree) NormRD= 0.0000000000192 SCF= 30 Eeigen=-2014.5096156185205 (Hartree) NormRD= 0.0000000000191 SCF= 31 Eeigen=-2014.5096158057820 (Hartree) NormRD= 0.0000000000191 SCF= 32 Eeigen=-2014.5096159926702 (Hartree) NormRD= 0.0000000000190 SCF= 33 Eeigen=-2014.5096161791982 (Hartree) NormRD= 0.0000000000189 SCF= 34 Eeigen=-2014.5096163653548 (Hartree) NormRD= 0.0000000000188 SCF= 35 Eeigen=-2014.5096165511395 (Hartree) NormRD= 0.0000000000188 SCF= 36 Eeigen=-2014.5096167365573 (Hartree) NormRD= 0.0000000000187 SCF= 37 Eeigen=-2014.5096169216222 (Hartree) NormRD= 0.0000000000186 SCF= 38 Eeigen=-2014.5096171063158 (Hartree) NormRD= 0.0000000000185 SCF= 39 Eeigen=-2014.5096172906351 (Hartree) NormRD= 0.0000000000185 SCF= 40 Eeigen=-2014.5096174746113 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -618.6039645741166 n= 2 l= 0 -84.7721118891581 n= 2 l= 1 -75.5622390699242 n= 3 l= 0 -13.4571052869499 n= 3 l= 1 -10.4898070437849 n= 3 l= 2 -5.4967988995402 n= 4 l= 0 -1.7083209995785 n= 4 l= 1 -0.9801162549836 n= 4 l= 2 -0.0511023053585 n= 5 l= 0 -0.1072732310443 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2014.5096174746113 Ekin = 3474.3206470522682 EHart = 1402.8235861676078 Exc = -105.7020093244380 Eec = -8154.3846106200663 Etot = Ekin + EHart + Exc + Eec Etot = -3382.9423867246282 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.70617643692685 l mu 0 1 -0.10801374015921 l mu 0 2 0.37234628533318 l mu 0 3 1.12616015377497 l mu 0 4 2.14257403308321 l mu 1 0 -0.97691301765496 l mu 1 1 0.02819733354277 l mu 1 2 0.53616910440283 l mu 1 3 1.32677857723641 l mu 1 4 2.37330876025242 l mu 2 0 -0.04962981401436 l mu 2 1 0.29254180157699 l mu 2 2 0.88225396614402 l mu 2 3 1.71840247568000 l mu 2 4 2.78582366217209 l mu 3 0 0.32216793428457 l mu 3 1 0.78406681341963 l mu 3 2 1.41589605917359 l mu 3 3 2.25971695463991 l mu 3 4 3.32938958790864 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5