*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 4.90000 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 8.00000 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=-5710.5166252158751 (Hartree) NormRD=49439.7352007290174 SCF= 2 Eeigen=-5707.7636047870783 (Hartree) NormRD=49385.4914296123243 SCF= 3 Eeigen=-5901.1830399985574 (Hartree) NormRD=16513.4039407811870 SCF= 4 Eeigen=-5723.3658184569385 (Hartree) NormRD=5637.6915930747791 SCF= 5 Eeigen=-5326.9995862670867 (Hartree) NormRD=1749.2570104151391 SCF= 6 Eeigen=-5301.3201960284432 (Hartree) NormRD=607.0099870903470 SCF= 7 Eeigen=-5283.8713644566933 (Hartree) NormRD=211.4641762893793 SCF= 8 Eeigen=-5273.9899457937108 (Hartree) NormRD= 73.8754587196022 SCF= 9 Eeigen=-5268.7481931630737 (Hartree) NormRD= 25.8673040669756 SCF= 10 Eeigen=-5265.9615812426755 (Hartree) NormRD= 9.0750449552739 SCF= 11 Eeigen=-5264.4355482324681 (Hartree) NormRD= 3.1891671342986 SCF= 12 Eeigen=-5263.5736047263817 (Hartree) NormRD= 1.1226143199832 SCF= 13 Eeigen=-5263.0772613903882 (Hartree) NormRD= 0.3956437649093 SCF= 14 Eeigen=-5262.7885963688996 (Hartree) NormRD= 0.1396031366367 SCF= 15 Eeigen=-5262.6198869927020 (Hartree) NormRD= 0.0493112923566 SCF= 16 Eeigen=-5262.5215655370175 (Hartree) NormRD= 0.0174342392411 SCF= 17 Eeigen=-5262.4638298742702 (Hartree) NormRD= 0.0061691299972 SCF= 18 Eeigen=-5262.4299786843758 (Hartree) NormRD= 0.0021845833211 SCF= 19 Eeigen=-5262.4101483369996 (Hartree) NormRD= 0.0007741075814 SCF= 20 Eeigen=-5262.3985315730915 (Hartree) NormRD= 0.0002744660182 SCF= 21 Eeigen=-5262.3917337055600 (Hartree) NormRD= 0.0000973647719 SCF= 22 Eeigen=-5262.3877523425945 (Hartree) NormRD= 0.0000345551874 SCF= 23 Eeigen=-5262.3854214988723 (Hartree) NormRD= 0.0000122686810 SCF= 24 Eeigen=-5262.3840568762371 (Hartree) NormRD= 0.0000043574561 SCF= 25 Eeigen=-5262.3832588556852 (Hartree) NormRD= 0.0000015480968 SCF= 26 Eeigen=-5262.3827924139750 (Hartree) NormRD= 0.0000005501415 SCF= 27 Eeigen=-5262.3825199824450 (Hartree) NormRD= 0.0000001955443 SCF= 28 Eeigen=-5262.3823616227928 (Hartree) NormRD= 0.0000000695177 SCF= 29 Eeigen=-5262.3822691610758 (Hartree) NormRD= 0.0000000247178 SCF= 30 Eeigen=-5262.3822153086176 (Hartree) NormRD= 0.0000000087898 SCF= 31 Eeigen=-5262.3821834002429 (Hartree) NormRD= 0.0000000031260 SCF= 32 Eeigen=-5262.3821650526370 (Hartree) NormRD= 0.0000000011118 SCF= 33 Eeigen=-5262.3821544671791 (Hartree) NormRD= 0.0000000003955 SCF= 34 Eeigen=-5262.3821483615930 (Hartree) NormRD= 0.0000000001407 SCF= 35 Eeigen=-5262.3821469715567 (Hartree) NormRD= 0.0000000000993 SCF= 36 Eeigen=-5262.3821468089782 (Hartree) NormRD= 0.0000000000949 SCF= 37 Eeigen=-5262.3821467931930 (Hartree) NormRD= 0.0000000000945 SCF= 38 Eeigen=-5262.3821467860798 (Hartree) NormRD= 0.0000000000943 SCF= 39 Eeigen=-5262.3821467789794 (Hartree) NormRD= 0.0000000000941 SCF= 40 Eeigen=-5262.3821467719035 (Hartree) NormRD= 0.0000000000939 SCF= 41 Eeigen=-5262.3821467647776 (Hartree) NormRD= 0.0000000000938 SCF= 42 Eeigen=-5262.3821467576827 (Hartree) NormRD= 0.0000000000936 SCF= 43 Eeigen=-5262.3821467505986 (Hartree) NormRD= 0.0000000000934 SCF= 44 Eeigen=-5262.3821467435346 (Hartree) NormRD= 0.0000000000932 SCF= 45 Eeigen=-5262.3821467364778 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1419.2751955379385 n= 2 l= 0 -226.0946895257057 n= 2 l= 1 -203.0921593028572 n= 3 l= 0 -48.3096303989138 n= 3 l= 1 -40.9973235856371 n= 3 l= 2 -30.1319918248888 n= 4 l= 0 -9.7053025286655 n= 4 l= 1 -7.3260396036671 n= 4 l= 2 -3.7908653102549 n= 5 l= 0 -1.3960006546121 n= 5 l= 1 -0.7986078863420 n= 5 l= 2 -0.0905202924342 n= 6 l= 0 -0.1083177649577 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5262.3821467364778 Ekin = 8988.2974186989977 EHart = 3288.0787154125719 Exc = -197.1191181475125 Eec = -20565.3332376451217 Etot = Ekin + EHart + Exc + Eec Etot = -8486.0762216810654 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.39368159104380 l mu 0 1 -0.10911221794253 l mu 0 2 0.27087740761534 l mu 0 3 0.85858193316003 l mu 0 4 1.65104519571002 l mu 1 0 -0.79624251777292 l mu 1 1 0.00550997250813 l mu 1 2 0.40816988296629 l mu 1 3 1.03048295620031 l mu 1 4 1.85035118463412 l mu 2 0 -0.08932736311064 l mu 2 1 0.21094199775107 l mu 2 2 0.68579500629573 l mu 2 3 1.35591735173831 l mu 2 4 2.20472057266769 l mu 3 0 -0.10918063475241 l mu 3 1 0.23407606855769 l mu 3 2 0.62501346102317 l mu 3 3 1.19854759689561 l mu 3 4 1.97152041095014 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5