*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< 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 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.63000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7015.5793874195288 (Hartree) NormRD=72330.8713144497160 SCF= 2 Eeigen=-6916.9247156057399 (Hartree) NormRD=73311.0740641239390 SCF= 3 Eeigen=-6918.0193661562716 (Hartree) NormRD=73155.2943500696565 SCF= 4 Eeigen=-7178.2742865642213 (Hartree) NormRD=18554.2825628235987 SCF= 5 Eeigen=-7092.8279458315319 (Hartree) NormRD=4077.0736511241544 SCF= 6 Eeigen=-6555.4247601477491 (Hartree) NormRD=1050.0932364374655 SCF= 7 Eeigen=-5827.2977111173141 (Hartree) NormRD=780.7794111043029 SCF= 8 Eeigen=-6489.4759106030160 (Hartree) NormRD= 60.1944350932393 SCF= 9 Eeigen=-6357.3531576968462 (Hartree) NormRD= 14.0208391881540 SCF= 10 Eeigen=-6363.1578075562165 (Hartree) NormRD= 3.0614998715719 SCF= 11 Eeigen=-6363.6256185447310 (Hartree) NormRD= 0.7456280115985 SCF= 12 Eeigen=-6364.7902543321970 (Hartree) NormRD= 0.1851598199356 SCF= 13 Eeigen=-6364.5764270334439 (Hartree) NormRD= 0.0453478545663 SCF= 14 Eeigen=-6364.7763041570088 (Hartree) NormRD= 0.0111970428155 SCF= 15 Eeigen=-6364.6670712854211 (Hartree) NormRD= 0.0027093498251 SCF= 16 Eeigen=-6364.7145423822803 (Hartree) NormRD= 0.0006675131695 SCF= 17 Eeigen=-6364.6777047379273 (Hartree) NormRD= 0.0001606222712 SCF= 18 Eeigen=-6364.6913818682478 (Hartree) NormRD= 0.0000396499891 SCF= 19 Eeigen=-6364.6801089163200 (Hartree) NormRD= 0.0000095074217 SCF= 20 Eeigen=-6364.6843630269877 (Hartree) NormRD= 0.0000023558189 SCF= 21 Eeigen=-6364.6810187180627 (Hartree) NormRD= 0.0000005630052 SCF= 22 Eeigen=-6364.6823619082779 (Hartree) NormRD= 0.0000001401872 SCF= 23 Eeigen=-6364.6813844808785 (Hartree) NormRD= 0.0000000333781 SCF= 24 Eeigen=-6364.6817998091001 (Hartree) NormRD= 0.0000000083566 SCF= 25 Eeigen=-6364.6815137027306 (Hartree) NormRD= 0.0000000019805 SCF= 26 Eeigen=-6364.6816486107582 (Hartree) NormRD= 0.0000000004996 SCF= 27 Eeigen=-6364.6815640894720 (Hartree) NormRD= 0.0000000001177 SCF= 28 Eeigen=-6364.6815851266374 (Hartree) NormRD= 0.0000000000662 SCF= 29 Eeigen=-6364.6815856089843 (Hartree) NormRD= 0.0000000000623 SCF= 30 Eeigen=-6364.6815856548055 (Hartree) NormRD= 0.0000000000621 SCF= 31 Eeigen=-6364.6815856790754 (Hartree) NormRD= 0.0000000000620 SCF= 32 Eeigen=-6364.6815857007005 (Hartree) NormRD= 0.0000000000618 SCF= 33 Eeigen=-6364.6815857178990 (Hartree) NormRD= 0.0000000000617 SCF= 34 Eeigen=-6364.6815857204037 (Hartree) NormRD= 0.0000000000616 SCF= 35 Eeigen=-6364.6815857007687 (Hartree) NormRD= 0.0000000000615 SCF= 36 Eeigen=-6364.6815857372076 (Hartree) NormRD= 0.0000000000613 SCF= 37 Eeigen=-6364.6815857882020 (Hartree) NormRD= 0.0000000000612 SCF= 38 Eeigen=-6364.6815857933543 (Hartree) NormRD= 0.0000000000611 SCF= 39 Eeigen=-6364.6815857967958 (Hartree) NormRD= 0.0000000000610 SCF= 40 Eeigen=-6364.6815858170075 (Hartree) NormRD= 0.0000000000608 SCF= 41 Eeigen=-6364.6815858444579 (Hartree) NormRD= 0.0000000000607 SCF= 42 Eeigen=-6364.6815858549126 (Hartree) NormRD= 0.0000000000606 SCF= 43 Eeigen=-6364.6815858657001 (Hartree) NormRD= 0.0000000000605 SCF= 44 Eeigen=-6364.6815858770260 (Hartree) NormRD= 0.0000000000604 SCF= 45 Eeigen=-6364.6815858832479 (Hartree) NormRD= 0.0000000000602 SCF= 46 Eeigen=-6364.6815858901846 (Hartree) NormRD= 0.0000000000601 SCF= 47 Eeigen=-6364.6815859164426 (Hartree) NormRD= 0.0000000000600 SCF= 48 Eeigen=-6364.6815859214121 (Hartree) NormRD= 0.0000000000599 SCF= 49 Eeigen=-6364.6815859520657 (Hartree) NormRD= 0.0000000000598 SCF= 50 Eeigen=-6364.6815859574381 (Hartree) NormRD= 0.0000000000596 SCF= 51 Eeigen=-6364.6815859698918 (Hartree) NormRD= 0.0000000000595 SCF= 52 Eeigen=-6364.6815859898552 (Hartree) NormRD= 0.0000000000594 SCF= 53 Eeigen=-6364.6815859960307 (Hartree) NormRD= 0.0000000000593 SCF= 54 Eeigen=-6364.6815860162405 (Hartree) NormRD= 0.0000000000592 SCF= 55 Eeigen=-6364.6815860422757 (Hartree) NormRD= 0.0000000000590 SCF= 56 Eeigen=-6364.6815860440083 (Hartree) NormRD= 0.0000000000589 SCF= 57 Eeigen=-6364.6815860263569 (Hartree) NormRD= 0.0000000000588 SCF= 58 Eeigen=-6364.6815860368442 (Hartree) NormRD= 0.0000000000587 SCF= 59 Eeigen=-6364.6815860517509 (Hartree) NormRD= 0.0000000000586 SCF= 60 Eeigen=-6364.6815860860843 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1688.6021886843155 n= 2 l= 0 -274.9213353604764 n= 2 l= 1 -245.1601022398266 n= 3 l= 0 -61.3338109360213 n= 3 l= 1 -52.1987203069082 n= 3 l= 2 -39.5717331648746 n= 4 l= 0 -12.1244316261030 n= 4 l= 1 -9.1026591197407 n= 4 l= 2 -4.7510609930223 n= 4 l= 3 -0.1402599814362 n= 5 l= 0 -1.6124200065290 n= 5 l= 1 -0.8814260713965 n= 5 l= 2 -0.0544000855128 n= 6 l= 0 -0.0966454751295 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6364.6815860860843 Ekin = 11031.0520200250266 EHart = 4042.6324419576308 Exc = -174.9751417608366 Eec = -25259.3410203357562 Etot = Ekin + EHart + Exc + Eec Etot = -10360.6317001139359 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.60962159299806 l mu 0 1 -0.09746149570439 l mu 0 2 0.39883321005534 l mu 0 3 1.17772100768585 l mu 0 4 2.22819669136199 l mu 1 0 -0.87824307964949 l mu 1 1 0.04455021521881 l mu 1 2 0.57860495982270 l mu 1 3 1.40327011436437 l mu 1 4 2.48508040494711 l mu 2 0 -0.05274025507310 l mu 2 1 0.31474744944077 l mu 2 2 0.93459386458869 l mu 2 3 1.80125594816189 l mu 2 4 2.85776624044721 l mu 3 0 -0.13078736096098 l mu 3 1 0.32280292545970 l mu 3 2 0.82480510523426 l mu 3 3 1.54722416471997 l mu 3 4 2.50801116911260 l mu 4 0 0.54342962111439 l mu 4 1 1.16903437633972 l mu 4 2 1.98488268248589 l mu 4 3 3.01040786704659 l mu 4 4 4.27128307550306 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5