*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 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 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 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5775.7820331373068 (Hartree) NormRD=48588.4924970420034 SCF= 2 Eeigen=-5619.9312709076694 (Hartree) NormRD=49777.3537118743989 SCF= 3 Eeigen=-5620.9439824369238 (Hartree) NormRD=49671.9655071003363 SCF= 4 Eeigen=-5817.1514866650332 (Hartree) NormRD=12478.6981738492250 SCF= 5 Eeigen=-5810.9237167730025 (Hartree) NormRD=2663.7353790288912 SCF= 6 Eeigen=-5287.9197850755072 (Hartree) NormRD=711.5017823495449 SCF= 7 Eeigen=-4869.1074907110933 (Hartree) NormRD=300.2412218326697 SCF= 8 Eeigen=-5183.4368657707791 (Hartree) NormRD= 32.2679193812537 SCF= 9 Eeigen=-5179.2655982560800 (Hartree) NormRD= 7.5694793758809 SCF= 10 Eeigen=-5182.4296151004728 (Hartree) NormRD= 1.8656385024474 SCF= 11 Eeigen=-5181.0288037279506 (Hartree) NormRD= 0.4582537455521 SCF= 12 Eeigen=-5181.2399726040640 (Hartree) NormRD= 0.1130816167459 SCF= 13 Eeigen=-5181.2398773523901 (Hartree) NormRD= 0.0276373124261 SCF= 14 Eeigen=-5181.2269093510058 (Hartree) NormRD= 0.0067415486878 SCF= 15 Eeigen=-5181.2124944233556 (Hartree) NormRD= 0.0016406784862 SCF= 16 Eeigen=-5181.2032511132629 (Hartree) NormRD= 0.0003988445576 SCF= 17 Eeigen=-5181.1983572561676 (Hartree) NormRD= 0.0000969525628 SCF= 18 Eeigen=-5181.1957491648054 (Hartree) NormRD= 0.0000235702151 SCF= 19 Eeigen=-5181.1944001848060 (Hartree) NormRD= 0.0000057316736 SCF= 20 Eeigen=-5181.1937141180533 (Hartree) NormRD= 0.0000013942281 SCF= 21 Eeigen=-5181.1933686747088 (Hartree) NormRD= 0.0000003392493 SCF= 22 Eeigen=-5181.1931963624284 (Hartree) NormRD= 0.0000000825752 SCF= 23 Eeigen=-5181.1931074440599 (Hartree) NormRD= 0.0000000201009 SCF= 24 Eeigen=-5181.1930678851513 (Hartree) NormRD= 0.0000000048954 SCF= 25 Eeigen=-5181.1930478547883 (Hartree) NormRD= 0.0000000011923 SCF= 26 Eeigen=-5181.1930380903741 (Hartree) NormRD= 0.0000000002904 SCF= 27 Eeigen=-5181.1930333755517 (Hartree) NormRD= 0.0000000000708 SCF= 28 Eeigen=-5181.1930327289538 (Hartree) NormRD= 0.0000000000515 SCF= 29 Eeigen=-5181.1930326940246 (Hartree) NormRD= 0.0000000000504 SCF= 30 Eeigen=-5181.1930326770707 (Hartree) NormRD= 0.0000000000503 SCF= 31 Eeigen=-5181.1930326695774 (Hartree) NormRD= 0.0000000000502 SCF= 32 Eeigen=-5181.1930326718229 (Hartree) NormRD= 0.0000000000501 SCF= 33 Eeigen=-5181.1930326660040 (Hartree) NormRD= 0.0000000000500 SCF= 34 Eeigen=-5181.1930326720003 (Hartree) NormRD= 0.0000000000499 SCF= 35 Eeigen=-5181.1930326639367 (Hartree) NormRD= 0.0000000000498 SCF= 36 Eeigen=-5181.1930326586480 (Hartree) NormRD= 0.0000000000497 SCF= 37 Eeigen=-5181.1930326513002 (Hartree) NormRD= 0.0000000000496 SCF= 38 Eeigen=-5181.1930326427355 (Hartree) NormRD= 0.0000000000495 SCF= 39 Eeigen=-5181.1930326389529 (Hartree) NormRD= 0.0000000000494 SCF= 40 Eeigen=-5181.1930326218817 (Hartree) NormRD= 0.0000000000493 SCF= 41 Eeigen=-5181.1930326457559 (Hartree) NormRD= 0.0000000000492 SCF= 42 Eeigen=-5181.1930326378979 (Hartree) NormRD= 0.0000000000491 SCF= 43 Eeigen=-5181.1930326465181 (Hartree) NormRD= 0.0000000000490 SCF= 44 Eeigen=-5181.1930326215042 (Hartree) NormRD= 0.0000000000489 SCF= 45 Eeigen=-5181.1930326367519 (Hartree) NormRD= 0.0000000000488 SCF= 46 Eeigen=-5181.1930326184065 (Hartree) NormRD= 0.0000000000487 SCF= 47 Eeigen=-5181.1930325972062 (Hartree) NormRD= 0.0000000000486 SCF= 48 Eeigen=-5181.1930326080692 (Hartree) NormRD= 0.0000000000485 SCF= 49 Eeigen=-5181.1930326172596 (Hartree) NormRD= 0.0000000000484 SCF= 50 Eeigen=-5181.1930325887306 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1397.0663451086298 n= 2 l= 0 -221.7304414395652 n= 2 l= 1 -198.8802002477526 n= 3 l= 0 -47.9283106815186 n= 3 l= 1 -40.8122105491909 n= 3 l= 2 -30.3875007566790 n= 4 l= 0 -9.4958574168605 n= 4 l= 1 -7.1518837235722 n= 4 l= 2 -3.6582558542750 n= 4 l= 3 -0.0181099145295 n= 5 l= 0 -1.3104570261918 n= 5 l= 1 -0.7323969264116 n= 5 l= 2 -0.0599151681734 n= 6 l= 0 -0.0914749178181 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5181.1930325887306 Ekin = 8853.6339636270113 EHart = 3289.6301089134977 Exc = -152.4926158835443 Eec = -20420.6140515780789 Etot = Ekin + EHart + Exc + Eec Etot = -8429.8425949211141 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.30849035305338 l mu 0 1 -0.09306678482697 l mu 0 2 0.28083624120524 l mu 0 3 0.86481644467245 l mu 0 4 1.64863768746291 l mu 1 0 -0.73036692792155 l mu 1 1 0.01749315513967 l mu 1 2 0.41911079908175 l mu 1 3 1.04398130072403 l mu 1 4 1.86698394308518 l mu 2 0 -0.05885419923344 l mu 2 1 0.22411970896535 l mu 2 2 0.69623645562157 l mu 2 3 1.36652668562849 l mu 2 4 2.20793034689365 l mu 3 0 -0.01156319089328 l mu 3 1 0.24374310763890 l mu 3 2 0.64230854558554 l mu 3 3 1.22662075218459 l mu 3 4 2.01117951721921 l mu 4 0 0.40389783915050 l mu 4 1 0.87916509792259 l mu 4 2 1.50004378505877 l mu 4 3 2.28029435288072 l mu 4 4 3.23928009151658 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5