*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tb_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.90000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8062.3007965895140 (Hartree) NormRD=89755.1972466456355 SCF= 2 Eeigen=-7914.7973286245706 (Hartree) NormRD=88853.0468306922558 SCF= 3 Eeigen=-7932.6873034064038 (Hartree) NormRD=71936.3964794832573 SCF= 4 Eeigen=-7826.6571350439144 (Hartree) NormRD=23622.4821213298601 SCF= 5 Eeigen=-7506.5796181151982 (Hartree) NormRD=7505.8732329706063 SCF= 6 Eeigen=-7290.0814429857355 (Hartree) NormRD=2567.3055327350039 SCF= 7 Eeigen=-7238.6556500465949 (Hartree) NormRD=880.3764067585715 SCF= 8 Eeigen=-7237.4476730913293 (Hartree) NormRD=303.7230142125982 SCF= 9 Eeigen=-7236.6170393326465 (Hartree) NormRD=105.7795619046011 SCF= 10 Eeigen=-7235.7797377331744 (Hartree) NormRD= 37.0926640448644 SCF= 11 Eeigen=-7235.0335651498535 (Hartree) NormRD= 13.0676307529958 SCF= 12 Eeigen=-7234.5449150437498 (Hartree) NormRD= 4.6186511665680 SCF= 13 Eeigen=-7234.2313067305913 (Hartree) NormRD= 1.6361613667260 SCF= 14 Eeigen=-7234.0564254471774 (Hartree) NormRD= 0.5805182452585 SCF= 15 Eeigen=-7233.9520637800870 (Hartree) NormRD= 0.2062184879596 SCF= 16 Eeigen=-7233.8964789629608 (Hartree) NormRD= 0.0733219526963 SCF= 17 Eeigen=-7233.8635175429090 (Hartree) NormRD= 0.0260872877527 SCF= 18 Eeigen=-7233.8464108436438 (Hartree) NormRD= 0.0092863799554 SCF= 19 Eeigen=-7233.8361853115375 (Hartree) NormRD= 0.0033068783873 SCF= 20 Eeigen=-7233.8310781480668 (Hartree) NormRD= 0.0011779080055 SCF= 21 Eeigen=-7233.8279914445975 (Hartree) NormRD= 0.0004196398434 SCF= 22 Eeigen=-7233.8265525107272 (Hartree) NormRD= 0.0001495211890 SCF= 23 Eeigen=-7233.8256730693447 (Hartree) NormRD= 0.0000532782316 SCF= 24 Eeigen=-7233.8253099866351 (Hartree) NormRD= 0.0000189854699 SCF= 25 Eeigen=-7233.8250844847844 (Hartree) NormRD= 0.0000067652209 SCF= 26 Eeigen=-7233.8250149030046 (Hartree) NormRD= 0.0000024107190 SCF= 27 Eeigen=-7233.8249695936784 (Hartree) NormRD= 0.0000008589742 SCF= 28 Eeigen=-7233.8249686054733 (Hartree) NormRD= 0.0000003060604 SCF= 29 Eeigen=-7233.8249663511851 (Hartree) NormRD= 0.0000001090411 SCF= 30 Eeigen=-7233.8249754173048 (Hartree) NormRD= 0.0000000388475 SCF= 31 Eeigen=-7233.8249800833119 (Hartree) NormRD= 0.0000000138383 SCF= 32 Eeigen=-7233.8249870189584 (Hartree) NormRD= 0.0000000049294 SCF= 33 Eeigen=-7233.8249908232965 (Hartree) NormRD= 0.0000000017557 SCF= 34 Eeigen=-7233.8249947459908 (Hartree) NormRD= 0.0000000006253 SCF= 35 Eeigen=-7233.8249969368908 (Hartree) NormRD= 0.0000000002227 SCF= 36 Eeigen=-7233.8249981653271 (Hartree) NormRD= 0.0000000001245 SCF= 37 Eeigen=-7233.8249983640681 (Hartree) NormRD= 0.0000000001109 SCF= 38 Eeigen=-7233.8249983877513 (Hartree) NormRD= 0.0000000001094 SCF= 39 Eeigen=-7233.8249983911637 (Hartree) NormRD= 0.0000000001092 SCF= 40 Eeigen=-7233.8249983945407 (Hartree) NormRD= 0.0000000001090 SCF= 41 Eeigen=-7233.8249983979649 (Hartree) NormRD= 0.0000000001087 SCF= 42 Eeigen=-7233.8249984013228 (Hartree) NormRD= 0.0000000001085 SCF= 43 Eeigen=-7233.8249984047270 (Hartree) NormRD= 0.0000000001083 SCF= 44 Eeigen=-7233.8249984081067 (Hartree) NormRD= 0.0000000001081 SCF= 45 Eeigen=-7233.8249984114791 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1893.9318283325970 -1893.9318283325970 n= 2 l= 0 -313.9090444414936 -313.9090444414936 n= 2 l= 1 -271.7914860037388 -299.1280807481409 n= 3 l= 0 -69.5599142697938 -69.5599142697938 n= 3 l= 1 -57.4409378556659 -63.0903322104178 n= 3 l= 2 -44.3353986929523 -45.5647273226811 n= 4 l= 0 -13.7341167260293 -13.7341167260293 n= 4 l= 1 -9.9184448843373 -11.1847316034408 n= 4 l= 2 -5.2943550621979 -5.5226813893100 n= 4 l= 3 -0.0769847599221 -0.1050659858037 n= 5 l= 0 -1.7325963559601 -1.7325963559601 n= 5 l= 1 -0.8749355777735 -1.0379961412976 n= 6 l= 0 -0.1420611969112 -0.1420611969112 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7233.8249984114791 Ekin = 12831.9658307796853 EHart = 4589.6409543855198 Exc = -250.6443765495037 Eec = -28912.4571658482782 Etot = Ekin + EHart + Exc + Eec Etot = -11741.4947572325764 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 59071.9940319019 59071.9940319019 L=0, dif of log deris for semi local = 55266.0464922186 55266.0464922186 L=1, dif of log deris for all electrons = 15453.1848899294 646.2020546261 L=1, dif of log deris for semi local = 2210.0640881850 199.3810407013 L=2, dif of log deris for all electrons = 16.7666936582 1.5018867779 L=2, dif of log deris for semi local = 5.2944591159 0.5617544870 L=3, dif of log deris for all electrons = 15125.2933915965 1820.8314272223 L=3, dif of log deris for semi local = 16612.1259886926 659.0880730293 *********************************************************** ** Core electron densities for PCC ** ***********************************************************