*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm7.0 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 2.197 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 4.00000 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 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=-7065.2689029740513 (Hartree) NormRD=71279.0805621040345 SCF= 2 Eeigen=-7015.4349711003806 (Hartree) NormRD=72164.7294080838183 SCF= 3 Eeigen=-7016.2801382914749 (Hartree) NormRD=72011.3190227391606 SCF= 4 Eeigen=-7257.3884599105095 (Hartree) NormRD=24520.2745960933280 SCF= 5 Eeigen=-7314.7917672350313 (Hartree) NormRD=7862.0706329509230 SCF= 6 Eeigen=-6874.4863028054224 (Hartree) NormRD=2738.4833079274622 SCF= 7 Eeigen=-6474.5740273750434 (Hartree) NormRD=875.8200042477941 SCF= 8 Eeigen=-6508.3158374432642 (Hartree) NormRD=303.6426402087783 SCF= 9 Eeigen=-6461.9505458926260 (Hartree) NormRD=112.5398042006708 SCF= 10 Eeigen=-6552.7373197076704 (Hartree) NormRD= 41.8002350122917 SCF= 11 Eeigen=-6444.8357571752422 (Hartree) NormRD= 13.5870914514788 SCF= 12 Eeigen=-6435.5949039939142 (Hartree) NormRD= 4.7682785477790 SCF= 13 Eeigen=-6435.4962078032031 (Hartree) NormRD= 1.6574618302989 SCF= 14 Eeigen=-6434.2127497641914 (Hartree) NormRD= 0.5834320625469 SCF= 15 Eeigen=-6433.8569926635764 (Hartree) NormRD= 0.2055165425399 SCF= 16 Eeigen=-6433.5026189063292 (Hartree) NormRD= 0.0726218237660 SCF= 17 Eeigen=-6433.3532183248153 (Hartree) NormRD= 0.0256768542444 SCF= 18 Eeigen=-6433.2486280715502 (Hartree) NormRD= 0.0090896412595 SCF= 19 Eeigen=-6433.1977680516993 (Hartree) NormRD= 0.0032194582308 SCF= 20 Eeigen=-6433.1665471276383 (Hartree) NormRD= 0.0011410741048 SCF= 21 Eeigen=-6433.1503159180966 (Hartree) NormRD= 0.0004046303308 SCF= 22 Eeigen=-6433.1409099024977 (Hartree) NormRD= 0.0001435558299 SCF= 23 Eeigen=-6433.1358592371735 (Hartree) NormRD= 0.0000509517183 SCF= 24 Eeigen=-6433.1330072106448 (Hartree) NormRD= 0.0000180911261 SCF= 25 Eeigen=-6433.1314543923272 (Hartree) NormRD= 0.0000064256596 SCF= 26 Eeigen=-6433.1305897842085 (Hartree) NormRD= 0.0000022829853 SCF= 27 Eeigen=-6433.1301124496767 (Hartree) NormRD= 0.0000008113834 SCF= 28 Eeigen=-6433.1298404280697 (Hartree) NormRD= 0.0000002884289 SCF= 29 Eeigen=-6433.1297057613601 (Hartree) NormRD= 0.0000001025502 SCF= 30 Eeigen=-6433.1296276593757 (Hartree) NormRD= 0.0000000364683 SCF= 31 Eeigen=-6433.1295876491404 (Hartree) NormRD= 0.0000000129707 SCF= 32 Eeigen=-6433.1295656733373 (Hartree) NormRD= 0.0000000046139 SCF= 33 Eeigen=-6433.1295544605100 (Hartree) NormRD= 0.0000000016414 SCF= 34 Eeigen=-6433.1295486211347 (Hartree) NormRD= 0.0000000005840 SCF= 35 Eeigen=-6433.1295457627321 (Hartree) NormRD= 0.0000000002078 SCF= 36 Eeigen=-6433.1295449641939 (Hartree) NormRD= 0.0000000001214 SCF= 37 Eeigen=-6433.1295448530545 (Hartree) NormRD= 0.0000000001098 SCF= 38 Eeigen=-6433.1295448405699 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-6433.1295448384462 (Hartree) NormRD= 0.0000000001083 SCF= 40 Eeigen=-6433.1295448363335 (Hartree) NormRD= 0.0000000001081 SCF= 41 Eeigen=-6433.1295448342389 (Hartree) NormRD= 0.0000000001079 SCF= 42 Eeigen=-6433.1295448321653 (Hartree) NormRD= 0.0000000001076 SCF= 43 Eeigen=-6433.1295448300289 (Hartree) NormRD= 0.0000000001074 SCF= 44 Eeigen=-6433.1295448279616 (Hartree) NormRD= 0.0000000001072 SCF= 45 Eeigen=-6433.1295448258643 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1708.2225896860782 n= 2 l= 0 -279.3601276115799 n= 2 l= 1 -249.9063006123911 n= 3 l= 0 -61.1461806227088 n= 3 l= 1 -51.9691744532415 n= 3 l= 2 -39.0649801699746 n= 4 l= 0 -12.0793890110723 n= 4 l= 1 -9.0597002258334 n= 4 l= 2 -4.6951826059450 n= 4 l= 3 -0.0323553952496 n= 5 l= 0 -1.5350087465446 n= 5 l= 1 -0.8131571521839 n= 6 l= 0 -0.0785993386511 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6433.1295448258643 Ekin = 11150.8112602736001 EHart = 4057.3482991870674 Exc = -228.6105550917426 Eec = -25395.3039458412713 Etot = Ekin + EHart + Exc + Eec Etot = -10415.7549414723471 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.53329673958552 l mu 0 1 -0.07956595266456 l mu 0 2 0.41883875101371 l mu 0 3 1.20296969054451 l mu 0 4 2.24843814601698 l mu 1 0 -0.81121515607469 l mu 1 1 0.05892268347359 l mu 1 2 0.60205978995241 l mu 1 3 1.42995063033565 l mu 1 4 2.50930552292164 l mu 2 0 -0.01692590439104 l mu 2 1 0.33785375276357 l mu 2 2 0.97016360860307 l mu 2 3 1.85851368941735 l mu 2 4 2.98474806430716 l mu 3 0 -0.02063064219529 l mu 3 1 0.33816707111625 l mu 3 2 0.87611777423214 l mu 3 3 1.66067277241010 l mu 3 4 2.71622049862056 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5