*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Xe_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 54 max.ocupied.N 5 total.electron 54.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5056.3015333522289 (Hartree) NormRD=38627.2711880210700 SCF= 2 Eeigen=-5053.7318021707970 (Hartree) NormRD=38586.2597769309868 SCF= 3 Eeigen=-5216.7494475643607 (Hartree) NormRD=13066.2094221168827 SCF= 4 Eeigen=-5059.9565415036777 (Hartree) NormRD=4460.0954810809999 SCF= 5 Eeigen=-4667.1148509997975 (Hartree) NormRD=1387.5943781496840 SCF= 6 Eeigen=-4634.1047086254957 (Hartree) NormRD=497.2911078057314 SCF= 7 Eeigen=-4603.0217464242232 (Hartree) NormRD=174.0235622011745 SCF= 8 Eeigen=-4587.9302924101976 (Hartree) NormRD= 60.9634018506836 SCF= 9 Eeigen=-4580.3486091424138 (Hartree) NormRD= 21.3830635957485 SCF= 10 Eeigen=-4576.4318047762927 (Hartree) NormRD= 7.5097653702038 SCF= 11 Eeigen=-4574.3325411613387 (Hartree) NormRD= 2.6405734617366 SCF= 12 Eeigen=-4573.1679125122619 (Hartree) NormRD= 0.9298189202764 SCF= 13 Eeigen=-4572.5058363316739 (Hartree) NormRD= 0.3277223014626 SCF= 14 Eeigen=-4572.1242495152474 (Hartree) NormRD= 0.1156598673875 SCF= 15 Eeigen=-4571.9027883743720 (Hartree) NormRD= 0.0408518199809 SCF= 16 Eeigen=-4571.7735527027198 (Hartree) NormRD= 0.0144420992248 SCF= 17 Eeigen=-4571.6979716231608 (Hartree) NormRD= 0.0051100247706 SCF= 18 Eeigen=-4571.6537364548130 (Hartree) NormRD= 0.0018094809342 SCF= 19 Eeigen=-4571.6277416865614 (Hartree) NormRD= 0.0006411978992 SCF= 20 Eeigen=-4571.6124519949026 (Hartree) NormRD= 0.0002273555273 SCF= 21 Eeigen=-4571.6034477970452 (Hartree) NormRD= 0.0000806610676 SCF= 22 Eeigen=-4571.5981390290845 (Hartree) NormRD= 0.0000286311373 SCF= 23 Eeigen=-4571.5950059587958 (Hartree) NormRD= 0.0000101672200 SCF= 24 Eeigen=-4571.5931554476438 (Hartree) NormRD= 0.0000036118476 SCF= 25 Eeigen=-4571.5920617963538 (Hartree) NormRD= 0.0000012835022 SCF= 26 Eeigen=-4571.5914151626703 (Hartree) NormRD= 0.0000004562283 SCF= 27 Eeigen=-4571.5910327221454 (Hartree) NormRD= 0.0000001622058 SCF= 28 Eeigen=-4571.5908064992445 (Hartree) NormRD= 0.0000000576808 SCF= 29 Eeigen=-4571.5906726783687 (Hartree) NormRD= 0.0000000205145 SCF= 30 Eeigen=-4571.5905935231485 (Hartree) NormRD= 0.0000000072969 SCF= 31 Eeigen=-4571.5905467106104 (Hartree) NormRD= 0.0000000025957 SCF= 32 Eeigen=-4571.5905190326130 (Hartree) NormRD= 0.0000000009234 SCF= 33 Eeigen=-4571.5905026733017 (Hartree) NormRD= 0.0000000003285 SCF= 34 Eeigen=-4571.5904937480327 (Hartree) NormRD= 0.0000000001293 SCF= 35 Eeigen=-4571.5904919245195 (Hartree) NormRD= 0.0000000000996 SCF= 36 Eeigen=-4571.5904917180651 (Hartree) NormRD= 0.0000000000965 SCF= 37 Eeigen=-4571.5904916978407 (Hartree) NormRD= 0.0000000000961 SCF= 38 Eeigen=-4571.5904916848913 (Hartree) NormRD= 0.0000000000960 SCF= 39 Eeigen=-4571.5904916719746 (Hartree) NormRD= 0.0000000000958 SCF= 40 Eeigen=-4571.5904916590753 (Hartree) NormRD= 0.0000000000956 SCF= 41 Eeigen=-4571.5904916462059 (Hartree) NormRD= 0.0000000000954 SCF= 42 Eeigen=-4571.5904916332984 (Hartree) NormRD= 0.0000000000952 SCF= 43 Eeigen=-4571.5904916204781 (Hartree) NormRD= 0.0000000000950 SCF= 44 Eeigen=-4571.5904916076161 (Hartree) NormRD= 0.0000000000948 SCF= 45 Eeigen=-4571.5904915947949 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1258.0295294543612 -1258.0295294543612 n= 2 l= 0 -195.7442601378489 -195.7442601378489 n= 2 l= 1 -172.2885958690240 -184.1844373141104 n= 3 l= 0 -39.9732254413064 -39.9732254413064 n= 3 l= 1 -32.9333914780377 -35.1954325611374 n= 3 l= 2 -23.6944819537867 -24.1711278603245 n= 4 l= 0 -7.1801439233882 -7.1801439233882 n= 4 l= 1 -5.0319875928108 -5.4875001813110 n= 4 l= 2 -2.1352246917178 -2.2083802117462 n= 5 l= 0 -0.7209691587454 -0.7209691587454 n= 5 l= 1 -0.2908089526407 -0.3372333094674 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4571.5904915947949 Ekin = 7923.8652857501247 EHart = 2948.7053175309597 Exc = -181.9257039724433 Eec = -18151.5496538912994 Etot = Ekin + EHart + Exc + Eec Etot = -7460.9047545826579 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1988.5626311078 1988.5626311078 L=0, dif of log deris for semi local = 108.2453596617 108.2453596617 L=1, dif of log deris for all electrons = 15897.1436273484 93877.7532361266 L=1, dif of log deris for semi local = 7351.1956317821 975.8134617675 L=2, dif of log deris for all electrons = 1132.2527577659 4770.0772130501 L=2, dif of log deris for semi local = 8973.5884589663 3707.6426604413 L=3, dif of log deris for all electrons = 0.5141974397 0.4468031293 L=3, dif of log deris for semi local = 0.1526396107 0.0805880467 *********************************************************** ** Core electron densities for PCC ** ***********************************************************