*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La10.0 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 2.485 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 10.00000 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=-5775.8662884368941 (Hartree) NormRD=48588.3790484082201 SCF= 2 Eeigen=-5620.0444799786737 (Hartree) NormRD=49776.7222203052661 SCF= 3 Eeigen=-5621.0571747966633 (Hartree) NormRD=49671.3332713822456 SCF= 4 Eeigen=-5817.2715917921887 (Hartree) NormRD=12480.6144456445236 SCF= 5 Eeigen=-5811.2283339803462 (Hartree) NormRD=2662.4812673636170 SCF= 6 Eeigen=-5288.4182328403276 (Hartree) NormRD=711.3772546488856 SCF= 7 Eeigen=-4870.2500049898272 (Hartree) NormRD=298.8966765715914 SCF= 8 Eeigen=-5184.9034969149816 (Hartree) NormRD= 32.0129865767212 SCF= 9 Eeigen=-5179.8762447035424 (Hartree) NormRD= 7.6031481833206 SCF= 10 Eeigen=-5181.3475592147643 (Hartree) NormRD= 1.8682678542134 SCF= 11 Eeigen=-5182.4746207532635 (Hartree) NormRD= 0.4619019833222 SCF= 12 Eeigen=-5182.8096739223347 (Hartree) NormRD= 0.1135158771345 SCF= 13 Eeigen=-5182.8977271905878 (Hartree) NormRD= 0.0277479314375 SCF= 14 Eeigen=-5182.9186149922944 (Hartree) NormRD= 0.0067620367106 SCF= 15 Eeigen=-5182.9219760316191 (Hartree) NormRD= 0.0016454188125 SCF= 16 Eeigen=-5182.9219187238687 (Hartree) NormRD= 0.0004002389680 SCF= 17 Eeigen=-5182.9209804955517 (Hartree) NormRD= 0.0000973257529 SCF= 18 Eeigen=-5182.9202741238651 (Hartree) NormRD= 0.0000236679381 SCF= 19 Eeigen=-5182.9198419175100 (Hartree) NormRD= 0.0000057566327 SCF= 20 Eeigen=-5182.9196042038311 (Hartree) NormRD= 0.0000014004975 SCF= 21 Eeigen=-5182.9194783365110 (Hartree) NormRD= 0.0000003408047 SCF= 22 Eeigen=-5182.9194144835619 (Hartree) NormRD= 0.0000000829560 SCF= 23 Eeigen=-5182.9193844456040 (Hartree) NormRD= 0.0000000201979 SCF= 24 Eeigen=-5182.9193673784594 (Hartree) NormRD= 0.0000000049183 SCF= 25 Eeigen=-5182.9193600959143 (Hartree) NormRD= 0.0000000011980 SCF= 26 Eeigen=-5182.9193566560180 (Hartree) NormRD= 0.0000000002919 SCF= 27 Eeigen=-5182.9193550362743 (Hartree) NormRD= 0.0000000000711 SCF= 28 Eeigen=-5182.9193548272588 (Hartree) NormRD= 0.0000000000516 SCF= 29 Eeigen=-5182.9193548430758 (Hartree) NormRD= 0.0000000000506 SCF= 30 Eeigen=-5182.9193548301237 (Hartree) NormRD= 0.0000000000505 SCF= 31 Eeigen=-5182.9193548222802 (Hartree) NormRD= 0.0000000000504 SCF= 32 Eeigen=-5182.9193548285721 (Hartree) NormRD= 0.0000000000503 SCF= 33 Eeigen=-5182.9193548169806 (Hartree) NormRD= 0.0000000000502 SCF= 34 Eeigen=-5182.9193548266376 (Hartree) NormRD= 0.0000000000501 SCF= 35 Eeigen=-5182.9193548150170 (Hartree) NormRD= 0.0000000000500 SCF= 36 Eeigen=-5182.9193548062476 (Hartree) NormRD= 0.0000000000498 SCF= 37 Eeigen=-5182.9193548050034 (Hartree) NormRD= 0.0000000000497 SCF= 38 Eeigen=-5182.9193548233070 (Hartree) NormRD= 0.0000000000497 SCF= 39 Eeigen=-5182.9193548238682 (Hartree) NormRD= 0.0000000000496 SCF= 40 Eeigen=-5182.9193548190824 (Hartree) NormRD= 0.0000000000495 SCF= 41 Eeigen=-5182.9193548026160 (Hartree) NormRD= 0.0000000000493 SCF= 42 Eeigen=-5182.9193548100402 (Hartree) NormRD= 0.0000000000492 SCF= 43 Eeigen=-5182.9193548075182 (Hartree) NormRD= 0.0000000000491 SCF= 44 Eeigen=-5182.9193548048552 (Hartree) NormRD= 0.0000000000490 SCF= 45 Eeigen=-5182.9193547889317 (Hartree) NormRD= 0.0000000000489 SCF= 46 Eeigen=-5182.9193547957129 (Hartree) NormRD= 0.0000000000488 SCF= 47 Eeigen=-5182.9193548072153 (Hartree) NormRD= 0.0000000000488 SCF= 48 Eeigen=-5182.9193548053190 (Hartree) NormRD= 0.0000000000487 SCF= 49 Eeigen=-5182.9193548017256 (Hartree) NormRD= 0.0000000000486 SCF= 50 Eeigen=-5182.9193547988962 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1397.1103746113577 n= 2 l= 0 -221.7635040881325 n= 2 l= 1 -198.9124863132714 n= 3 l= 0 -47.9585220773256 n= 3 l= 1 -40.8435129237183 n= 3 l= 2 -30.4170713976230 n= 4 l= 0 -9.5252004990731 n= 4 l= 1 -7.1816960675543 n= 4 l= 2 -3.6877104624971 n= 4 l= 3 -0.0461378756691 n= 5 l= 0 -1.3384831447541 n= 5 l= 1 -0.7596351636143 n= 5 l= 2 -0.0847567625819 n= 6 l= 0 -0.1203001173882 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5182.9193547988962 Ekin = 8853.4156889990136 EHart = 3288.0506881470860 Exc = -152.4630311446215 Eec = -20419.0000303305096 Etot = Ekin + EHart + Exc + Eec Etot = -8429.9966843290313 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.33651930375652 l mu 0 1 -0.12405920532326 l mu 0 2 0.10563357522155 l mu 0 3 0.44342294217418 l mu 0 4 0.90554920977166 l mu 1 0 -0.75755623950560 l mu 1 1 -0.03109543224257 l mu 1 2 0.19815733877655 l mu 1 3 0.57013483532730 l mu 1 4 1.06986927058860 l mu 2 0 -0.08378096769084 l mu 2 1 0.10544944565472 l mu 2 2 0.38671322311345 l mu 2 3 0.79739872936599 l mu 2 4 1.32354374065294 l mu 3 0 -0.03944300051672 l mu 3 1 0.14262196893870 l mu 3 2 0.38929295218152 l mu 3 3 0.74955406848637 l mu 3 4 1.22463753768578 l mu 4 0 0.24872407250388 l mu 4 1 0.55523742345189 l mu 4 2 0.95634882437003 l mu 4 3 1.45062865483734 l mu 4 4 2.04722237140759 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5