*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cs_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 55 max.ocupied.N 6 total.electron 55.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.60000 local.origin.ratio 4.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 8.00000 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=-5273.6319964507120 (Hartree) NormRD=41902.8002551859317 SCF= 2 Eeigen=-5270.9679819806606 (Hartree) NormRD=41857.5056407010779 SCF= 3 Eeigen=-5442.2669998469455 (Hartree) NormRD=14161.6010329569708 SCF= 4 Eeigen=-5284.2786112376170 (Hartree) NormRD=4835.5450130123227 SCF= 5 Eeigen=-4910.2217028885789 (Hartree) NormRD=1516.5624148885008 SCF= 6 Eeigen=-4853.4155549441757 (Hartree) NormRD=530.0981357567487 SCF= 7 Eeigen=-4827.3617157399949 (Hartree) NormRD=185.4114872791577 SCF= 8 Eeigen=-4814.6056530961869 (Hartree) NormRD= 64.9381850014857 SCF= 9 Eeigen=-4808.2434591489864 (Hartree) NormRD= 22.7767203761396 SCF= 10 Eeigen=-4805.0176993564610 (Hartree) NormRD= 8.0006148528181 SCF= 11 Eeigen=-4803.3571232247987 (Hartree) NormRD= 2.8141775465625 SCF= 12 Eeigen=-4802.4941570301517 (Hartree) NormRD= 0.9911897825293 SCF= 13 Eeigen=-4802.0454951817383 (Hartree) NormRD= 0.3494974171544 SCF= 14 Eeigen=-4801.8130538509695 (Hartree) NormRD= 0.1233665742492 SCF= 15 Eeigen=-4801.6938337893762 (Hartree) NormRD= 0.0435890960598 SCF= 16 Eeigen=-4801.6336226780859 (Hartree) NormRD= 0.0154149500231 SCF= 17 Eeigen=-4801.6039072752319 (Hartree) NormRD= 0.0054557253056 SCF= 18 Eeigen=-4801.5899886335219 (Hartree) NormRD= 0.0019325092980 SCF= 19 Eeigen=-4801.5833851498919 (Hartree) NormRD= 0.0006848624560 SCF= 20 Eeigen=-4801.5807471510661 (Hartree) NormRD= 0.0002428401733 SCF= 21 Eeigen=-4801.5799266212980 (Hartree) NormRD= 0.0000861476810 SCF= 22 Eeigen=-4801.5798857404579 (Hartree) NormRD= 0.0000305734805 SCF= 23 Eeigen=-4801.5801322856869 (Hartree) NormRD= 0.0000108542177 SCF= 24 Eeigen=-4801.5804452925759 (Hartree) NormRD= 0.0000038546160 SCF= 25 Eeigen=-4801.5807291295750 (Hartree) NormRD= 0.0000013691703 SCF= 26 Eeigen=-4801.5809782355309 (Hartree) NormRD= 0.0000004864541 SCF= 27 Eeigen=-4801.5811607402429 (Hartree) NormRD= 0.0000001728598 SCF= 28 Eeigen=-4801.5812931391174 (Hartree) NormRD= 0.0000000614328 SCF= 29 Eeigen=-4801.5813873413499 (Hartree) NormRD= 0.0000000218347 SCF= 30 Eeigen=-4801.5814532032018 (Hartree) NormRD= 0.0000000077611 SCF= 31 Eeigen=-4801.5814986065170 (Hartree) NormRD= 0.0000000027588 SCF= 32 Eeigen=-4801.5815295592611 (Hartree) NormRD= 0.0000000009807 SCF= 33 Eeigen=-4801.5815504735929 (Hartree) NormRD= 0.0000000003486 SCF= 34 Eeigen=-4801.5815642326970 (Hartree) NormRD= 0.0000000001272 SCF= 35 Eeigen=-4801.5815674622399 (Hartree) NormRD= 0.0000000000945 SCF= 36 Eeigen=-4801.5815678257768 (Hartree) NormRD= 0.0000000000912 SCF= 37 Eeigen=-4801.5815678596246 (Hartree) NormRD= 0.0000000000909 SCF= 38 Eeigen=-4801.5815678801773 (Hartree) NormRD= 0.0000000000907 SCF= 39 Eeigen=-4801.5815679007219 (Hartree) NormRD= 0.0000000000905 SCF= 40 Eeigen=-4801.5815679212583 (Hartree) NormRD= 0.0000000000904 SCF= 41 Eeigen=-4801.5815679417738 (Hartree) NormRD= 0.0000000000902 SCF= 42 Eeigen=-4801.5815679622756 (Hartree) NormRD= 0.0000000000900 SCF= 43 Eeigen=-4801.5815679827574 (Hartree) NormRD= 0.0000000000898 SCF= 44 Eeigen=-4801.5815680032129 (Hartree) NormRD= 0.0000000000896 SCF= 45 Eeigen=-4801.5815680236738 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1310.0427427962122 -1310.0427427962122 n= 2 l= 0 -205.4493229183225 -205.4493229183225 n= 2 l= 1 -180.6826332166715 -193.5905791267963 n= 3 l= 0 -42.6471319621113 -42.6471319621113 n= 3 l= 1 -35.2415054971124 -37.7178941928344 n= 3 l= 2 -25.6766495460884 -26.2008640721971 n= 4 l= 0 -8.0122709379456 -8.0122709379456 n= 4 l= 1 -5.7323600452675 -6.2421936201043 n= 4 l= 2 -2.6755190017170 -2.7597284496019 n= 5 l= 0 -0.9749766788294 -0.9749766788294 n= 5 l= 1 -0.4797000174000 -0.5409396713230 n= 6 l= 0 -0.0814559262794 -0.0814559262794 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4801.5815680236738 Ekin = 8305.5484498670576 EHart = 3061.4019201992332 Exc = -187.2647887092679 Eec = -18981.5203510182255 Etot = Ekin + EHart + Exc + Eec Etot = -7801.8347696612027 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1367.8922172124 1367.8922172124 L=0, dif of log deris for semi local = 32.5293300849 32.5293300849 L=1, dif of log deris for all electrons = 409.0986130267 2434.2633503783 L=1, dif of log deris for semi local = 300.4879194588 16998.0060534315 L=2, dif of log deris for all electrons = 176.8592953925 25.5119263428 L=2, dif of log deris for semi local = 11.4969399513 5.3837882086 L=3, dif of log deris for all electrons = 37.7739225226 9.1722797952 L=3, dif of log deris for semi local = 150438.7527486842 60.2519534375 *********************************************************** ** Core electron densities for PCC ** ***********************************************************