*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 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 4.90000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5710.5826712368334 (Hartree) NormRD=49439.3582227875013 SCF= 2 Eeigen=-5707.8295105660754 (Hartree) NormRD=49385.1007950389467 SCF= 3 Eeigen=-5901.2503860954321 (Hartree) NormRD=16514.0945414141206 SCF= 4 Eeigen=-5723.5584953611169 (Hartree) NormRD=5636.9477500968560 SCF= 5 Eeigen=-5327.3932464268219 (Hartree) NormRD=1749.1958307219720 SCF= 6 Eeigen=-5301.4361599623471 (Hartree) NormRD=607.0144574024087 SCF= 7 Eeigen=-5283.9536290996402 (Hartree) NormRD=211.4627879680430 SCF= 8 Eeigen=-5274.1646018338361 (Hartree) NormRD= 73.8704304052909 SCF= 9 Eeigen=-5269.1047342644970 (Hartree) NormRD= 25.8632097347635 SCF= 10 Eeigen=-5266.5196832470920 (Hartree) NormRD= 9.0727206594610 SCF= 11 Eeigen=-5265.1601257392076 (Hartree) NormRD= 3.1881041848391 SCF= 12 Eeigen=-5264.4164821079985 (Hartree) NormRD= 1.1220296952866 SCF= 13 Eeigen=-5263.9969118508989 (Hartree) NormRD= 0.3955180765832 SCF= 14 Eeigen=-5263.7563294158454 (Hartree) NormRD= 0.1395557096482 SCF= 15 Eeigen=-5263.6172122400139 (Hartree) NormRD= 0.0492937757341 SCF= 16 Eeigen=-5263.5364392549236 (Hartree) NormRD= 0.0174280057498 SCF= 17 Eeigen=-5263.4895059011751 (Hartree) NormRD= 0.0061669270813 SCF= 18 Eeigen=-5263.4622316198993 (Hartree) NormRD= 0.0021838124131 SCF= 19 Eeigen=-5263.4464083221283 (Hartree) NormRD= 0.0007738388655 SCF= 20 Eeigen=-5263.4372110348650 (Hartree) NormRD= 0.0002743732710 SCF= 21 Eeigen=-5263.4318720307128 (Hartree) NormRD= 0.0000973328043 SCF= 22 Eeigen=-5263.4287739682904 (Hartree) NormRD= 0.0000345442249 SCF= 23 Eeigen=-5263.4269732259481 (Hartree) NormRD= 0.0000122649428 SCF= 24 Eeigen=-5263.4259308985265 (Hartree) NormRD= 0.0000043561915 SCF= 25 Eeigen=-5263.4253277765429 (Hartree) NormRD= 0.0000015476726 SCF= 26 Eeigen=-5263.4249791738694 (Hartree) NormRD= 0.0000005500007 SCF= 27 Eeigen=-5263.4247780051764 (Hartree) NormRD= 0.0000001954988 SCF= 28 Eeigen=-5263.4246662075238 (Hartree) NormRD= 0.0000000695036 SCF= 29 Eeigen=-5263.4246008384471 (Hartree) NormRD= 0.0000000247133 SCF= 30 Eeigen=-5263.4245591043054 (Hartree) NormRD= 0.0000000087882 SCF= 31 Eeigen=-5263.4245363684095 (Hartree) NormRD= 0.0000000031255 SCF= 32 Eeigen=-5263.4245236722700 (Hartree) NormRD= 0.0000000011117 SCF= 33 Eeigen=-5263.4245165352049 (Hartree) NormRD= 0.0000000003954 SCF= 34 Eeigen=-5263.4245125283542 (Hartree) NormRD= 0.0000000001407 SCF= 35 Eeigen=-5263.4245116434458 (Hartree) NormRD= 0.0000000000993 SCF= 36 Eeigen=-5263.4245115409221 (Hartree) NormRD= 0.0000000000949 SCF= 37 Eeigen=-5263.4245115309686 (Hartree) NormRD= 0.0000000000945 SCF= 38 Eeigen=-5263.4245115264957 (Hartree) NormRD= 0.0000000000943 SCF= 39 Eeigen=-5263.4245115220401 (Hartree) NormRD= 0.0000000000941 SCF= 40 Eeigen=-5263.4245115175554 (Hartree) NormRD= 0.0000000000939 SCF= 41 Eeigen=-5263.4245115130761 (Hartree) NormRD= 0.0000000000938 SCF= 42 Eeigen=-5263.4245115086214 (Hartree) NormRD= 0.0000000000936 SCF= 43 Eeigen=-5263.4245115041458 (Hartree) NormRD= 0.0000000000934 SCF= 44 Eeigen=-5263.4245114996984 (Hartree) NormRD= 0.0000000000932 SCF= 45 Eeigen=-5263.4245114952673 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1419.3015812668386 n= 2 l= 0 -226.1147325593629 n= 2 l= 1 -203.1117435562584 n= 3 l= 0 -48.3279639920520 n= 3 l= 1 -41.0162686624760 n= 3 l= 2 -30.1499508559459 n= 4 l= 0 -9.7231143480981 n= 4 l= 1 -7.3441093550739 n= 4 l= 2 -3.8087118914722 n= 5 l= 0 -1.4128098016791 n= 5 l= 1 -0.8149263343209 n= 5 l= 2 -0.1049929237911 n= 6 l= 0 -0.1250998562295 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5263.4245114952673 Ekin = 8988.1580613057449 EHart = 3287.1212906152373 Exc = -197.0993802522657 Eec = -20564.3469951858533 Etot = Ekin + EHart + Exc + Eec Etot = -8486.1670235171368 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.41046748662730 l mu 0 1 -0.12583956904318 l mu 0 2 0.16943169616905 l mu 0 3 0.61098482374659 l mu 0 4 1.21747481518364 l mu 1 0 -0.81253129754801 l mu 1 1 -0.02238952655998 l mu 1 2 0.27861388794849 l mu 1 3 0.74994123578800 l mu 1 4 1.38041434912074 l mu 2 0 -0.10384066516130 l mu 2 1 0.14384582065524 l mu 2 2 0.50373366793441 l mu 2 3 1.01992751401367 l mu 2 4 1.68051506064159 l mu 3 0 -0.12518280275282 l mu 3 1 0.17962965051346 l mu 3 2 0.48191520028529 l mu 3 3 0.92298658316417 l mu 3 4 1.51445352700037 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5