*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cs7.0 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 2.197 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 7.00000 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=-5257.9580532261061 (Hartree) NormRD=42187.1953792754721 SCF= 2 Eeigen=-5255.3547301769804 (Hartree) NormRD=42142.4367071801971 SCF= 3 Eeigen=-5427.8814916392921 (Hartree) NormRD=14117.6632026126226 SCF= 4 Eeigen=-5262.1322232663088 (Hartree) NormRD=4822.7565048852784 SCF= 5 Eeigen=-4854.8539607291623 (Hartree) NormRD=1510.8290261208128 SCF= 6 Eeigen=-4832.9914413332444 (Hartree) NormRD=523.9828787773592 SCF= 7 Eeigen=-4814.6078697637049 (Hartree) NormRD=182.5449590518123 SCF= 8 Eeigen=-4803.2762699029045 (Hartree) NormRD= 63.7744616260588 SCF= 9 Eeigen=-4796.8949917349173 (Hartree) NormRD= 22.3268343783987 SCF= 10 Eeigen=-4793.3384935238901 (Hartree) NormRD= 7.8304394470968 SCF= 11 Eeigen=-4791.3220378607930 (Hartree) NormRD= 2.7507194138093 SCF= 12 Eeigen=-4790.1574707054542 (Hartree) NormRD= 0.9676738317846 SCF= 13 Eeigen=-4789.4756953949482 (Hartree) NormRD= 0.3408253647278 SCF= 14 Eeigen=-4789.0743044921319 (Hartree) NormRD= 0.1201880781351 SCF= 15 Eeigen=-4788.8363444017323 (Hartree) NormRD= 0.0424269965829 SCF= 16 Eeigen=-4788.6955000244734 (Hartree) NormRD= 0.0149915028526 SCF= 17 Eeigen=-4788.6120082468387 (Hartree) NormRD= 0.0053018922713 SCF= 18 Eeigen=-4788.5624676467432 (Hartree) NormRD= 0.0018765612408 SCF= 19 Eeigen=-4788.5330515684918 (Hartree) NormRD= 0.0006646701877 SCF= 20 Eeigen=-4788.5155749343257 (Hartree) NormRD= 0.0002355748211 SCF= 21 Eeigen=-4788.5051867574675 (Hartree) NormRD= 0.0000835411358 SCF= 22 Eeigen=-4788.4990095496669 (Hartree) NormRD= 0.0000296409645 SCF= 23 Eeigen=-4788.4953352024813 (Hartree) NormRD= 0.0000105215160 SCF= 24 Eeigen=-4788.4931491131092 (Hartree) NormRD= 0.0000037362322 SCF= 25 Eeigen=-4788.4918482802341 (Hartree) NormRD= 0.0000013272001 SCF= 26 Eeigen=-4788.4910741587119 (Hartree) NormRD= 0.0000004715907 SCF= 27 Eeigen=-4788.4906134765624 (Hartree) NormRD= 0.0000001676106 SCF= 28 Eeigen=-4788.4903393373688 (Hartree) NormRD= 0.0000000595837 SCF= 29 Eeigen=-4788.4901762223544 (Hartree) NormRD= 0.0000000211850 SCF= 30 Eeigen=-4788.4900791831724 (Hartree) NormRD= 0.0000000075334 SCF= 31 Eeigen=-4788.4900214653026 (Hartree) NormRD= 0.0000000026792 SCF= 32 Eeigen=-4788.4899871439256 (Hartree) NormRD= 0.0000000009529 SCF= 33 Eeigen=-4788.4899667409372 (Hartree) NormRD= 0.0000000003389 SCF= 34 Eeigen=-4788.4899551871831 (Hartree) NormRD= 0.0000000001284 SCF= 35 Eeigen=-4788.4899527859825 (Hartree) NormRD= 0.0000000000971 SCF= 36 Eeigen=-4788.4899525181672 (Hartree) NormRD= 0.0000000000939 SCF= 37 Eeigen=-4788.4899524926095 (Hartree) NormRD= 0.0000000000936 SCF= 38 Eeigen=-4788.4899524767552 (Hartree) NormRD= 0.0000000000934 SCF= 39 Eeigen=-4788.4899524609118 (Hartree) NormRD= 0.0000000000932 SCF= 40 Eeigen=-4788.4899524451139 (Hartree) NormRD= 0.0000000000930 SCF= 41 Eeigen=-4788.4899524292978 (Hartree) NormRD= 0.0000000000928 SCF= 42 Eeigen=-4788.4899524135126 (Hartree) NormRD= 0.0000000000926 SCF= 43 Eeigen=-4788.4899523977601 (Hartree) NormRD= 0.0000000000924 SCF= 44 Eeigen=-4788.4899523819931 (Hartree) NormRD= 0.0000000000922 SCF= 45 Eeigen=-4788.4899523662589 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1311.4552099738257 n= 2 l= 0 -205.8288563166898 n= 2 l= 1 -185.0140858921026 n= 3 l= 0 -42.7205678988533 n= 3 l= 1 -36.0543390686625 n= 3 l= 2 -25.9532639287762 n= 4 l= 0 -7.9960816382344 n= 4 l= 1 -5.8627975782886 n= 4 l= 2 -2.6799937851490 n= 5 l= 0 -0.9313863541897 n= 5 l= 1 -0.4533964088341 n= 6 l= 0 0.0145428239086 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4788.4899523662589 Ekin = 8208.2998178840407 EHart = 3053.0663402104055 Exc = -186.3115859136813 Eec = -18855.7843773079585 Etot = Ekin + EHart + Exc + Eec Etot = -7780.7298051271937 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.92916747986554 l mu 0 1 0.01400036167137 l mu 0 2 0.56181131512948 l mu 0 3 1.39604395008003 l mu 0 4 2.46324954596389 l mu 1 0 -0.45128495815502 l mu 1 1 0.14330061686764 l mu 1 2 0.74529155375016 l mu 1 3 1.61726591166748 l mu 1 4 2.71837539492462 l mu 2 0 0.05993472645090 l mu 2 1 0.43647726276883 l mu 2 2 1.09428535601864 l mu 2 3 1.95792041792984 l mu 2 4 2.99957998925971 l mu 3 0 0.28468462643866 l mu 3 1 0.50619384630352 l mu 3 2 1.01251782190816 l mu 3 3 1.80416425308403 l mu 3 4 2.86268706790832 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5