*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cs11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO 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 2.565 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 11.00000 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=-5258.1915158275660 (Hartree) NormRD=42185.8981281952947 SCF= 2 Eeigen=-5255.5877284352027 (Hartree) NormRD=42141.1457427172791 SCF= 3 Eeigen=-5428.1158060138723 (Hartree) NormRD=14119.1160961866080 SCF= 4 Eeigen=-5262.7180399236413 (Hartree) NormRD=4822.2304905942192 SCF= 5 Eeigen=-4856.3830126472276 (Hartree) NormRD=1510.6765192437181 SCF= 6 Eeigen=-4833.4566337875340 (Hartree) NormRD=524.0185524033113 SCF= 7 Eeigen=-4815.0127789046373 (Hartree) NormRD=182.5469505687844 SCF= 8 Eeigen=-4803.9897123220489 (Hartree) NormRD= 63.7635937905255 SCF= 9 Eeigen=-4798.0568383681157 (Hartree) NormRD= 22.3180280173342 SCF= 10 Eeigen=-4794.9314770262354 (Hartree) NormRD= 7.8251120571703 SCF= 11 Eeigen=-4793.2595850792504 (Hartree) NormRD= 2.7478089915652 SCF= 12 Eeigen=-4792.3446806068896 (Hartree) NormRD= 0.9662864416791 SCF= 13 Eeigen=-4791.8360077804273 (Hartree) NormRD= 0.3403267801566 SCF= 14 Eeigen=-4791.5517958508544 (Hartree) NormRD= 0.1199792664376 SCF= 15 Eeigen=-4791.3919950531117 (Hartree) NormRD= 0.0423416431786 SCF= 16 Eeigen=-4791.3028919808876 (Hartree) NormRD= 0.0149571752932 SCF= 17 Eeigen=-4791.2528771912912 (Hartree) NormRD= 0.0052882795337 SCF= 18 Eeigen=-4791.2249323372198 (Hartree) NormRD= 0.0018712163287 SCF= 19 Eeigen=-4791.2093892431367 (Hartree) NormRD= 0.0006625870592 SCF= 20 Eeigen=-4791.2007913854641 (Hartree) NormRD= 0.0002347677512 SCF= 21 Eeigen=-4791.1960649171087 (Hartree) NormRD= 0.0000832298415 SCF= 22 Eeigen=-4791.1934908985932 (Hartree) NormRD= 0.0000295213642 SCF= 23 Eeigen=-4791.1921035908572 (Hartree) NormRD= 0.0000104757067 SCF= 24 Eeigen=-4791.1913669781206 (Hartree) NormRD= 0.0000037187320 SCF= 25 Eeigen=-4791.1909836693458 (Hartree) NormRD= 0.0000013205231 SCF= 26 Eeigen=-4791.1907915819738 (Hartree) NormRD= 0.0000004690510 SCF= 27 Eeigen=-4791.1906983469426 (Hartree) NormRD= 0.0000001666486 SCF= 28 Eeigen=-4791.1906543966070 (Hartree) NormRD= 0.0000000592189 SCF= 29 Eeigen=-4791.1906369334683 (Hartree) NormRD= 0.0000000210461 SCF= 30 Eeigen=-4791.1906336912780 (Hartree) NormRD= 0.0000000074809 SCF= 31 Eeigen=-4791.1906348265748 (Hartree) NormRD= 0.0000000026594 SCF= 32 Eeigen=-4791.1906375675135 (Hartree) NormRD= 0.0000000009454 SCF= 33 Eeigen=-4791.1906405320724 (Hartree) NormRD= 0.0000000003361 SCF= 34 Eeigen=-4791.1906430040590 (Hartree) NormRD= 0.0000000001285 SCF= 35 Eeigen=-4791.1906436793424 (Hartree) NormRD= 0.0000000000976 SCF= 36 Eeigen=-4791.1906437595480 (Hartree) NormRD= 0.0000000000944 SCF= 37 Eeigen=-4791.1906437672978 (Hartree) NormRD= 0.0000000000941 SCF= 38 Eeigen=-4791.1906437721564 (Hartree) NormRD= 0.0000000000940 SCF= 39 Eeigen=-4791.1906437770012 (Hartree) NormRD= 0.0000000000938 SCF= 40 Eeigen=-4791.1906437818589 (Hartree) NormRD= 0.0000000000936 SCF= 41 Eeigen=-4791.1906437867010 (Hartree) NormRD= 0.0000000000934 SCF= 42 Eeigen=-4791.1906437915468 (Hartree) NormRD= 0.0000000000932 SCF= 43 Eeigen=-4791.1906437964053 (Hartree) NormRD= 0.0000000000930 SCF= 44 Eeigen=-4791.1906438012320 (Hartree) NormRD= 0.0000000000928 SCF= 45 Eeigen=-4791.1906438060514 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1311.5317410047601 n= 2 l= 0 -205.8826503395949 n= 2 l= 1 -185.0662921906572 n= 3 l= 0 -42.7685016995808 n= 3 l= 1 -36.1044145833024 n= 3 l= 2 -25.9998397110695 n= 4 l= 0 -8.0424916096244 n= 4 l= 1 -5.9100897318391 n= 4 l= 2 -2.7265113238261 n= 5 l= 0 -0.9748377580200 n= 5 l= 1 -0.4948940328963 n= 6 l= 0 -0.0725454017659 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4791.1906438060514 Ekin = 8207.9092920981439 EHart = 3050.6742306733395 Exc = -186.2651127020533 Eec = -18853.3667792632405 Etot = Ekin + EHart + Exc + Eec Etot = -7781.0483691938107 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.97252957603109 l mu 0 1 -0.07275122702081 l mu 0 2 0.11303057526878 l mu 0 3 0.39976400340772 l mu 0 4 0.79541542150856 l mu 1 0 -0.49267892188647 l mu 1 1 -0.00566173653146 l mu 1 2 0.19158653888317 l mu 1 3 0.49984009890055 l mu 1 4 0.91309540697328 l mu 2 0 -0.00501007115619 l mu 2 1 0.12468045937945 l mu 2 2 0.36272178342656 l mu 2 3 0.70219396330803 l mu 2 4 1.13381104785340 l mu 3 0 0.12071853184611 l mu 3 1 0.27825887424948 l mu 3 2 0.43078489089229 l mu 3 3 0.70408693379679 l mu 3 4 1.08846344809941 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5