*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 4.00000 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7065.3322186442374 (Hartree) NormRD=71279.1612758221308 SCF= 2 Eeigen=-7015.5238426627284 (Hartree) NormRD=72164.1401825777430 SCF= 3 Eeigen=-7016.3690380228836 (Hartree) NormRD=72010.7235705760249 SCF= 4 Eeigen=-7257.4764627798204 (Hartree) NormRD=24521.8313234547604 SCF= 5 Eeigen=-7314.9972790320144 (Hartree) NormRD=7861.5030644803992 SCF= 6 Eeigen=-6874.6453429900685 (Hartree) NormRD=2738.1474697624963 SCF= 7 Eeigen=-6475.0268569700065 (Hartree) NormRD=875.5606558406752 SCF= 8 Eeigen=-6508.3479198162777 (Hartree) NormRD=303.5878653445450 SCF= 9 Eeigen=-6462.3131780577978 (Hartree) NormRD=112.5083548975245 SCF= 10 Eeigen=-6552.7025108463558 (Hartree) NormRD= 41.7987247461213 SCF= 11 Eeigen=-6445.1164719365042 (Hartree) NormRD= 13.5788776456519 SCF= 12 Eeigen=-6436.3980867514374 (Hartree) NormRD= 4.7629207143954 SCF= 13 Eeigen=-6436.6125139839633 (Hartree) NormRD= 1.6556036936393 SCF= 14 Eeigen=-6435.5162221235323 (Hartree) NormRD= 0.5829124977198 SCF= 15 Eeigen=-6435.2952553072319 (Hartree) NormRD= 0.2053135541730 SCF= 16 Eeigen=-6435.0132263430078 (Hartree) NormRD= 0.0725475789516 SCF= 17 Eeigen=-6434.9125708915735 (Hartree) NormRD= 0.0256500260651 SCF= 18 Eeigen=-6434.8348105152336 (Hartree) NormRD= 0.0090803784496 SCF= 19 Eeigen=-6434.8011158899817 (Hartree) NormRD= 0.0032162914811 SCF= 20 Eeigen=-6434.7800754942855 (Hartree) NormRD= 0.0011399969658 SCF= 21 Eeigen=-6434.7696029572262 (Hartree) NormRD= 0.0004042651529 SCF= 22 Eeigen=-6434.7637060294828 (Hartree) NormRD= 0.0001434321504 SCF= 23 Eeigen=-6434.7607010218599 (Hartree) NormRD= 0.0000509103501 SCF= 24 Eeigen=-6434.7590725475848 (Hartree) NormRD= 0.0000180773783 SCF= 25 Eeigen=-6434.7582413331147 (Hartree) NormRD= 0.0000064211397 SCF= 26 Eeigen=-6434.7578060541564 (Hartree) NormRD= 0.0000022815151 SCF= 27 Eeigen=-6434.7575882781657 (Hartree) NormRD= 0.0000008108729 SCF= 28 Eeigen=-6434.7574796053696 (Hartree) NormRD= 0.0000002882623 SCF= 29 Eeigen=-6434.7574282430060 (Hartree) NormRD= 0.0000001024980 SCF= 30 Eeigen=-6434.7574050597359 (Hartree) NormRD= 0.0000000364522 SCF= 31 Eeigen=-6434.7573958122539 (Hartree) NormRD= 0.0000000129659 SCF= 32 Eeigen=-6434.7573929598075 (Hartree) NormRD= 0.0000000046126 SCF= 33 Eeigen=-6434.7573928833926 (Hartree) NormRD= 0.0000000016411 SCF= 34 Eeigen=-6434.7573938087362 (Hartree) NormRD= 0.0000000005839 SCF= 35 Eeigen=-6434.7573949538846 (Hartree) NormRD= 0.0000000002078 SCF= 36 Eeigen=-6434.7573955629950 (Hartree) NormRD= 0.0000000001214 SCF= 37 Eeigen=-6434.7573956753813 (Hartree) NormRD= 0.0000000001098 SCF= 38 Eeigen=-6434.7573956886690 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-6434.7573956909146 (Hartree) NormRD= 0.0000000001083 SCF= 40 Eeigen=-6434.7573956931519 (Hartree) NormRD= 0.0000000001081 SCF= 41 Eeigen=-6434.7573956953875 (Hartree) NormRD= 0.0000000001079 SCF= 42 Eeigen=-6434.7573956976576 (Hartree) NormRD= 0.0000000001076 SCF= 43 Eeigen=-6434.7573956998904 (Hartree) NormRD= 0.0000000001074 SCF= 44 Eeigen=-6434.7573957021377 (Hartree) NormRD= 0.0000000001072 SCF= 45 Eeigen=-6434.7573957043569 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1708.2595536358040 n= 2 l= 0 -279.3885254432123 n= 2 l= 1 -249.9340626232782 n= 3 l= 0 -61.1719418403397 n= 3 l= 1 -51.9957859603256 n= 3 l= 2 -39.0902655896401 n= 4 l= 0 -12.1047219267685 n= 4 l= 1 -9.0854623807640 n= 4 l= 2 -4.7207494673651 n= 4 l= 3 -0.0571998492659 n= 5 l= 0 -1.5599954964704 n= 5 l= 1 -0.8374365829059 n= 6 l= 0 -0.1090420349385 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6434.7573957043569 Ekin = 11150.5853741869669 EHart = 4055.8478990206872 Exc = -228.5837074926958 Eec = -25393.7398211425061 Etot = Ekin + EHart + Exc + Eec Etot = -10415.8902554275483 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.55826400357605 l mu 0 1 -0.10987802321268 l mu 0 2 0.25529905924659 l mu 0 3 0.82453444396516 l mu 0 4 1.59944965687846 l mu 1 0 -0.83546411509195 l mu 1 1 0.00859009412962 l mu 1 2 0.39732623204165 l mu 1 3 1.00363521718106 l mu 1 4 1.80797127540025 l mu 2 0 -0.04176277283504 l mu 2 1 0.22585699324157 l mu 2 2 0.68989650682923 l mu 2 3 1.35058370874872 l mu 2 4 2.19599227310203 l mu 3 0 -0.04535391326853 l mu 3 1 0.24885265914972 l mu 3 2 0.65135081543109 l mu 3 3 1.23168203300976 l mu 3 4 2.00874871479285 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5