*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La7.0 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 2.197 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 7.00000 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=-5705.3876983173823 (Hartree) NormRD=49014.3049945467210 SCF= 2 Eeigen=-5620.0321586781920 (Hartree) NormRD=49777.9444438248247 SCF= 3 Eeigen=-5620.9996096155219 (Hartree) NormRD=49672.0021837130844 SCF= 4 Eeigen=-5815.3966580507695 (Hartree) NormRD=12602.8333020624359 SCF= 5 Eeigen=-5744.0788929542878 (Hartree) NormRD=2836.7880532115050 SCF= 6 Eeigen=-5233.4953370693893 (Hartree) NormRD=733.6185886571078 SCF= 7 Eeigen=-4919.4489172933481 (Hartree) NormRD=253.8474031508084 SCF= 8 Eeigen=-5182.2852637496471 (Hartree) NormRD= 33.5633834316416 SCF= 9 Eeigen=-5178.7498233110509 (Hartree) NormRD= 8.1167584826359 SCF= 10 Eeigen=-5179.1311842586101 (Hartree) NormRD= 2.0090672696195 SCF= 11 Eeigen=-5179.4612871535628 (Hartree) NormRD= 0.4982025450213 SCF= 12 Eeigen=-5179.4823780273864 (Hartree) NormRD= 0.1228324467851 SCF= 13 Eeigen=-5179.4399805810035 (Hartree) NormRD= 0.0301325647469 SCF= 14 Eeigen=-5179.4028703481263 (Hartree) NormRD= 0.0073728466558 SCF= 15 Eeigen=-5179.3798727907988 (Hartree) NormRD= 0.0018000278741 SCF= 16 Eeigen=-5179.3668794303876 (Hartree) NormRD= 0.0004390595559 SCF= 17 Eeigen=-5179.3599248079372 (Hartree) NormRD= 0.0001070467463 SCF= 18 Eeigen=-5179.3562978154396 (Hartree) NormRD= 0.0000260936596 SCF= 19 Eeigen=-5179.3544360458718 (Hartree) NormRD= 0.0000063600892 SCF= 20 Eeigen=-5179.3534901625326 (Hartree) NormRD= 0.0000015501907 SCF= 21 Eeigen=-5179.3530131568177 (Hartree) NormRD= 0.0000003778445 SCF= 22 Eeigen=-5179.3527740071013 (Hartree) NormRD= 0.0000000917203 SCF= 23 Eeigen=-5179.3528232479466 (Hartree) NormRD= 0.0000000227994 SCF= 24 Eeigen=-5179.3525876431959 (Hartree) NormRD= 0.0000000054535 SCF= 25 Eeigen=-5179.3525655975809 (Hartree) NormRD= 0.0000000013295 SCF= 26 Eeigen=-5179.3525512757924 (Hartree) NormRD= 0.0000000003240 SCF= 27 Eeigen=-5179.3525443879007 (Hartree) NormRD= 0.0000000000790 SCF= 28 Eeigen=-5179.3525432697634 (Hartree) NormRD= 0.0000000000552 SCF= 29 Eeigen=-5179.3525432154038 (Hartree) NormRD= 0.0000000000538 SCF= 30 Eeigen=-5179.3525432126353 (Hartree) NormRD= 0.0000000000537 SCF= 31 Eeigen=-5179.3525432011638 (Hartree) NormRD= 0.0000000000536 SCF= 32 Eeigen=-5179.3525431933149 (Hartree) NormRD= 0.0000000000535 SCF= 33 Eeigen=-5179.3525431819025 (Hartree) NormRD= 0.0000000000533 SCF= 34 Eeigen=-5179.3525431758653 (Hartree) NormRD= 0.0000000000532 SCF= 35 Eeigen=-5179.3525431951775 (Hartree) NormRD= 0.0000000000531 SCF= 36 Eeigen=-5179.3525431751632 (Hartree) NormRD= 0.0000000000530 SCF= 37 Eeigen=-5179.3525431703329 (Hartree) NormRD= 0.0000000000529 SCF= 38 Eeigen=-5179.3525431620446 (Hartree) NormRD= 0.0000000000528 SCF= 39 Eeigen=-5179.3525431501612 (Hartree) NormRD= 0.0000000000527 SCF= 40 Eeigen=-5179.3525431470443 (Hartree) NormRD= 0.0000000000526 SCF= 41 Eeigen=-5179.3525431240914 (Hartree) NormRD= 0.0000000000525 SCF= 42 Eeigen=-5179.3525431354128 (Hartree) NormRD= 0.0000000000524 SCF= 43 Eeigen=-5179.3525431306971 (Hartree) NormRD= 0.0000000000523 SCF= 44 Eeigen=-5179.3525431177059 (Hartree) NormRD= 0.0000000000522 SCF= 45 Eeigen=-5179.3525431203952 (Hartree) NormRD= 0.0000000000521 SCF= 46 Eeigen=-5179.3525431033113 (Hartree) NormRD= 0.0000000000520 SCF= 47 Eeigen=-5179.3525431024136 (Hartree) NormRD= 0.0000000000519 SCF= 48 Eeigen=-5179.3525430960271 (Hartree) NormRD= 0.0000000000517 SCF= 49 Eeigen=-5179.3525430860691 (Hartree) NormRD= 0.0000000000516 SCF= 50 Eeigen=-5179.3525430867385 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1397.0256381049917 n= 2 l= 0 -221.6961576158563 n= 2 l= 1 -198.8463665455792 n= 3 l= 0 -47.8958516455608 n= 3 l= 1 -40.7791277017984 n= 3 l= 2 -30.3554130364631 n= 4 l= 0 -9.4641466750786 n= 4 l= 1 -7.1199380915925 n= 4 l= 2 -3.6265938569202 n= 4 l= 3 0.0119920397503 n= 5 l= 0 -1.2808985491796 n= 5 l= 1 -0.7040597194399 n= 5 l= 2 -0.0319030799395 n= 6 l= 0 -0.0533001041381 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5179.3525430867385 Ekin = 8853.8767043164353 EHart = 3291.3640565832407 Exc = -152.5267394793298 Eec = -20422.4369391409164 Etot = Ekin + EHart + Exc + Eec Etot = -8429.7229177205700 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.27898098708746 l mu 0 1 -0.05639884088340 l mu 0 2 0.45842839162618 l mu 0 3 1.24469579665130 l mu 0 4 2.24313459540778 l mu 1 0 -0.70206556472794 l mu 1 1 0.07683963367945 l mu 1 2 0.64244027150285 l mu 1 3 1.49332562869199 l mu 1 4 2.59458955364771 l mu 2 0 -0.03070642429369 l mu 2 1 0.34463046597269 l mu 2 2 0.98862994884719 l mu 2 3 1.88072896275748 l mu 2 4 2.98609551459159 l mu 3 0 0.01845002363208 l mu 3 1 0.33695107153437 l mu 3 2 0.87283371508188 l mu 3 3 1.66280411319071 l mu 3 4 2.72964733462429 l mu 4 0 0.53922274853054 l mu 4 1 1.15813167936668 l mu 4 2 1.96849309382234 l mu 4 3 3.00781269211545 l mu 4 4 4.29107684601096 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5