*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tm7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 69 max.ocupied.N 6 total.electron 69.0000 valence.electron 23.0000 <<< 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 3.70000 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 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9879.3615661953372 (Hartree) NormRD=126598.9197008297779 SCF= 2 Eeigen=-9136.3149027061991 (Hartree) NormRD=117519.1130813704222 SCF= 3 Eeigen=-9133.0878548740166 (Hartree) NormRD=114045.6351548225794 SCF= 4 Eeigen=-9340.9606971740996 (Hartree) NormRD=38245.3573161355598 SCF= 5 Eeigen=-8555.9125071141843 (Hartree) NormRD=12059.6196971849549 SCF= 6 Eeigen=-8353.6503223260643 (Hartree) NormRD=4076.9962177212064 SCF= 7 Eeigen=-8319.0963583788234 (Hartree) NormRD=1384.6459981066375 SCF= 8 Eeigen=-8316.4262032161223 (Hartree) NormRD=474.8492977191303 SCF= 9 Eeigen=-8311.5481554250673 (Hartree) NormRD=164.5115095216126 SCF= 10 Eeigen=-8310.2302772117528 (Hartree) NormRD= 57.4038198671670 SCF= 11 Eeigen=-8307.7994973013156 (Hartree) NormRD= 20.1357897776496 SCF= 12 Eeigen=-8307.1670761409005 (Hartree) NormRD= 7.0908670857391 SCF= 13 Eeigen=-8305.8821005513219 (Hartree) NormRD= 2.5039777153723 SCF= 14 Eeigen=-8305.7358934915592 (Hartree) NormRD= 0.8864308288318 SCF= 15 Eeigen=-8305.0743167429609 (Hartree) NormRD= 0.3140701663352 SCF= 16 Eeigen=-8305.1295180606849 (Hartree) NormRD= 0.1115692559574 SCF= 17 Eeigen=-8304.7741058475258 (Hartree) NormRD= 0.0396070326083 SCF= 18 Eeigen=-8304.8805829654357 (Hartree) NormRD= 0.0141124180479 SCF= 19 Eeigen=-8304.6757202914287 (Hartree) NormRD= 0.0050150645133 SCF= 20 Eeigen=-8304.7766673565111 (Hartree) NormRD= 0.0017944728971 SCF= 21 Eeigen=-8304.6502194923360 (Hartree) NormRD= 0.0006385869201 SCF= 22 Eeigen=-8304.7306052746953 (Hartree) NormRD= 0.0002306776575 SCF= 23 Eeigen=-8304.6484711663252 (Hartree) NormRD= 0.0000826330817 SCF= 24 Eeigen=-8304.7081486164971 (Hartree) NormRD= 0.0000306691379 SCF= 25 Eeigen=-8304.6530485305084 (Hartree) NormRD= 0.0000113174115 SCF= 26 Eeigen=-8304.6959510260695 (Hartree) NormRD= 0.0000045411419 SCF= 27 Eeigen=-8304.6582992637377 (Hartree) NormRD= 0.0000018513359 SCF= 28 Eeigen=-8304.6886665228158 (Hartree) NormRD= 0.0000008838926 SCF= 29 Eeigen=-8304.6626819929115 (Hartree) NormRD= 0.0000004396563 SCF= 30 Eeigen=-8304.6840052009757 (Hartree) NormRD= 0.0000002596885 SCF= 31 Eeigen=-8304.6659862241049 (Hartree) NormRD= 0.0000001561276 SCF= 32 Eeigen=-8304.6809071610169 (Hartree) NormRD= 0.0000001041499 SCF= 33 Eeigen=-8304.6683764853751 (Hartree) NormRD= 0.0000000688107 SCF= 34 Eeigen=-8304.6787979624223 (Hartree) NormRD= 0.0000000476102 SCF= 35 Eeigen=-8304.6700764415655 (Hartree) NormRD= 0.0000000325924 SCF= 36 Eeigen=-8304.6773455206985 (Hartree) NormRD= 0.0000000227576 SCF= 37 Eeigen=-8304.6712684852719 (Hartree) NormRD= 0.0000000157477 SCF= 38 Eeigen=-8304.6763383679554 (Hartree) NormRD= 0.0000000110043 SCF= 39 Eeigen=-8304.6721028301363 (Hartree) NormRD= 0.0000000076462 SCF= 40 Eeigen=-8304.6756380816587 (Hartree) NormRD= 0.0000000053397 SCF= 41 Eeigen=-8304.6726853996151 (Hartree) NormRD= 0.0000000037169 SCF= 42 Eeigen=-8304.6751504136046 (Hartree) NormRD= 0.0000000025939 SCF= 43 Eeigen=-8304.6730919029160 (Hartree) NormRD= 0.0000000018074 SCF= 44 Eeigen=-8304.6748108714455 (Hartree) NormRD= 0.0000000012609 SCF= 45 Eeigen=-8304.6733755295863 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2166.3928308750938 n= 2 l= 0 -365.8798877585436 n= 2 l= 1 -324.3729800257219 n= 3 l= 0 -82.1794612807375 n= 3 l= 1 -69.6304999331511 n= 3 l= 2 -53.4134564604475 n= 4 l= 0 -16.1145942687375 n= 4 l= 1 -11.9795252243636 n= 4 l= 2 -6.2882306459806 n= 4 l= 3 -0.0624797783361 n= 5 l= 0 -1.9133830189981 n= 5 l= 1 -0.9630784814346 n= 6 l= 0 -0.1037254773430 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8304.6733755295863 Ekin = 14743.1409285713853 EHart = 5331.8951022768688 Exc = -277.4500333184853 Eec = -33343.3827667845180 Etot = Ekin + EHart + Exc + Eec Etot = -13545.7967692547500 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.91233315317140 l mu 0 1 -0.10819850805577 l mu 0 2 0.36052277975576 l mu 0 3 1.09803111426676 l mu 0 4 2.08698717767451 l mu 1 0 -0.96110739880160 l mu 1 1 0.04500349301547 l mu 1 2 0.55815810161371 l mu 1 3 1.35541218476099 l mu 1 4 2.40647814115883 l mu 2 0 0.01069878932520 l mu 2 1 0.33993497556633 l mu 2 2 0.94830529751136 l mu 2 3 1.81286088509537 l mu 2 4 2.91672205317219 l mu 3 0 -0.04591170665574 l mu 3 1 0.34893425584579 l mu 3 2 0.89344552054775 l mu 3 3 1.68518549945180 l mu 3 4 2.74889720535158 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5