*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.300 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000001000 <<< 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 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5975.9368006191717 (Hartree) NormRD=52336.1932879555316 SCF= 2 Eeigen=-5960.0067696129390 (Hartree) NormRD=52526.2300162379324 SCF= 3 Eeigen=-5960.7541175663537 (Hartree) NormRD=52414.8606646356566 SCF= 4 Eeigen=-6210.0898616883260 (Hartree) NormRD=13524.0869079985241 SCF= 5 Eeigen=-6198.9252820951197 (Hartree) NormRD=2908.6522651628343 SCF= 6 Eeigen=-5735.8495249346879 (Hartree) NormRD=1096.3276983180247 SCF= 7 Eeigen=-5536.7214961096151 (Hartree) NormRD=270.8746740986101 SCF= 8 Eeigen=-5534.0050171742787 (Hartree) NormRD= 59.9717741899162 SCF= 9 Eeigen=-5505.4523843460493 (Hartree) NormRD= 13.2045680862468 SCF= 10 Eeigen=-5498.1325697673865 (Hartree) NormRD= 3.0417158252774 SCF= 11 Eeigen=-5495.3604843225294 (Hartree) NormRD= 0.7126360614115 SCF= 12 Eeigen=-5494.3519752149368 (Hartree) NormRD= 0.1691916159054 SCF= 13 Eeigen=-5493.9656230499595 (Hartree) NormRD= 0.0405126257359 SCF= 14 Eeigen=-5493.8160980780913 (Hartree) NormRD= 0.0097552983705 SCF= 15 Eeigen=-5493.7572026881890 (Hartree) NormRD= 0.0023582448812 SCF= 16 Eeigen=-5493.7336509880070 (Hartree) NormRD= 0.0005717095925 SCF= 17 Eeigen=-5493.7240018653556 (Hartree) NormRD= 0.0001389063609 SCF= 18 Eeigen=-5493.7200512367372 (Hartree) NormRD= 0.0000338106271 SCF= 19 Eeigen=-5493.7183932836115 (Hartree) NormRD= 0.0000082421782 SCF= 20 Eeigen=-5493.7176935365860 (Hartree) NormRD= 0.0000020118423 SCF= 21 Eeigen=-5493.7173974352618 (Hartree) NormRD= 0.0000004916208 SCF= 22 Eeigen=-5493.7172728799269 (Hartree) NormRD= 0.0000001202495 SCF= 23 Eeigen=-5493.7172227352503 (Hartree) NormRD= 0.0000000294369 SCF= 24 Eeigen=-5493.7172005409902 (Hartree) NormRD= 0.0000000072109 SCF= 25 Eeigen=-5493.7171929015694 (Hartree) NormRD= 0.0000000017675 SCF= 26 Eeigen=-5493.7171902853261 (Hartree) NormRD= 0.0000000004334 SCF= 27 Eeigen=-5493.7171896441851 (Hartree) NormRD= 0.0000000001063 SCF= 28 Eeigen=-5493.7171896551899 (Hartree) NormRD= 0.0000000000649 SCF= 29 Eeigen=-5493.7171896597720 (Hartree) NormRD= 0.0000000000619 SCF= 30 Eeigen=-5493.7171896601094 (Hartree) NormRD= 0.0000000000617 SCF= 31 Eeigen=-5493.7171896602931 (Hartree) NormRD= 0.0000000000616 SCF= 32 Eeigen=-5493.7171896605205 (Hartree) NormRD= 0.0000000000615 SCF= 33 Eeigen=-5493.7171896607251 (Hartree) NormRD= 0.0000000000614 SCF= 34 Eeigen=-5493.7171896609407 (Hartree) NormRD= 0.0000000000612 SCF= 35 Eeigen=-5493.7171896611499 (Hartree) NormRD= 0.0000000000611 SCF= 36 Eeigen=-5493.7171896613354 (Hartree) NormRD= 0.0000000000610 SCF= 37 Eeigen=-5493.7171896615391 (Hartree) NormRD= 0.0000000000609 SCF= 38 Eeigen=-5493.7171896617474 (Hartree) NormRD= 0.0000000000607 SCF= 39 Eeigen=-5493.7171896619693 (Hartree) NormRD= 0.0000000000606 SCF= 40 Eeigen=-5493.7171896621958 (Hartree) NormRD= 0.0000000000605 SCF= 41 Eeigen=-5493.7171896624131 (Hartree) NormRD= 0.0000000000604 SCF= 42 Eeigen=-5493.7171896626232 (Hartree) NormRD= 0.0000000000603 SCF= 43 Eeigen=-5493.7171896627879 (Hartree) NormRD= 0.0000000000601 SCF= 44 Eeigen=-5493.7171896630107 (Hartree) NormRD= 0.0000000000600 SCF= 45 Eeigen=-5493.7171896632608 (Hartree) NormRD= 0.0000000000599 SCF= 46 Eeigen=-5493.7171896634691 (Hartree) NormRD= 0.0000000000598 SCF= 47 Eeigen=-5493.7171896636628 (Hartree) NormRD= 0.0000000000596 SCF= 48 Eeigen=-5493.7171896638947 (Hartree) NormRD= 0.0000000000595 SCF= 49 Eeigen=-5493.7171896640866 (Hartree) NormRD= 0.0000000000594 SCF= 50 Eeigen=-5493.7171896643285 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1467.8991289959445 -1467.8991289959445 n= 2 l= 0 -234.9527370062316 -234.9527370062316 n= 2 l= 1 -206.6459041175655 -222.9946955874702 n= 3 l= 0 -50.5814720616725 -50.5814720616725 n= 3 l= 1 -42.0908034093828 -45.3053881659294 n= 3 l= 2 -31.5385240253879 -32.2275915912133 n= 4 l= 0 -10.1959812844089 -10.1959812844089 n= 4 l= 1 -7.5197436357079 -8.2156659506670 n= 4 l= 2 -3.9905752057477 -4.1122165538813 n= 4 l= 3 -0.1757284913653 -0.1876242999150 n= 5 l= 0 -1.4764878842437 -1.4764878842437 n= 5 l= 1 -0.8253628739875 -0.9280831858284 n= 5 l= 2 -0.1145766948234 -0.1220109405812 n= 6 l= 0 -0.1420636626092 -0.1420636626092 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5493.7171896643285 Ekin = 9479.6514095984367 EHart = 3439.3334771975433 Exc = -204.1477406196323 Eec = -21581.1903158266105 Etot = Ekin + EHart + Exc + Eec Etot = -8866.3531696502632 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 10.2594945002 10.2594945002 L=0, dif of log deris for semi local = 0.2705432270 0.2705432270 L=1, dif of log deris for all electrons = 25.1783584622 26.2862323099 L=1, dif of log deris for semi local = 0.0763640286 0.1382396758 L=2, dif of log deris for all electrons = 39.9169031209 75.0683216880 L=2, dif of log deris for semi local = 0.0068859339 0.0171252314 L=3, dif of log deris for all electrons = 0.0721561330 0.5769535254 L=3, dif of log deris for semi local = 0.0027973723 0.0058421744 *********************************************************** ** Core electron densities for PCC ** ***********************************************************