*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 56 max.ocupied.N 6 total.electron 56.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 2.00000 <<< 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 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5476.5709353399016 (Hartree) NormRD=45768.3721231077725 SCF= 2 Eeigen=-5394.6351352857309 (Hartree) NormRD=46478.3247926052645 SCF= 3 Eeigen=-5395.5654640451985 (Hartree) NormRD=46379.4886789882221 SCF= 4 Eeigen=-5574.7221067351975 (Hartree) NormRD=11695.3080436292912 SCF= 5 Eeigen=-5498.2641823067679 (Hartree) NormRD=2782.6381550122460 SCF= 6 Eeigen=-4971.7909950253570 (Hartree) NormRD=697.1251104400600 SCF= 7 Eeigen=-4615.2485295770766 (Hartree) NormRD=370.2765873421364 SCF= 8 Eeigen=-4958.3091724539818 (Hartree) NormRD= 37.6796139337116 SCF= 9 Eeigen=-4964.9406417108421 (Hartree) NormRD= 9.0341327409504 SCF= 10 Eeigen=-4969.4012630408033 (Hartree) NormRD= 2.2652057815749 SCF= 11 Eeigen=-4968.2806620475176 (Hartree) NormRD= 0.5591165026334 SCF= 12 Eeigen=-4968.5575741668808 (Hartree) NormRD= 0.1384918930446 SCF= 13 Eeigen=-4968.6690951865930 (Hartree) NormRD= 0.0340358998360 SCF= 14 Eeigen=-4968.7054772853071 (Hartree) NormRD= 0.0083176711511 SCF= 15 Eeigen=-4968.7165272848506 (Hartree) NormRD= 0.0020257619269 SCF= 16 Eeigen=-4968.7200136660003 (Hartree) NormRD= 0.0004925398094 SCF= 17 Eeigen=-4968.7210358365437 (Hartree) NormRD= 0.0001196522365 SCF= 18 Eeigen=-4968.7213070253238 (Hartree) NormRD= 0.0000290562796 SCF= 19 Eeigen=-4968.7213679007073 (Hartree) NormRD= 0.0000070554753 SCF= 20 Eeigen=-4968.7213777078277 (Hartree) NormRD= 0.0000017133587 SCF= 21 Eeigen=-4968.7213767613275 (Hartree) NormRD= 0.0000004161401 SCF= 22 Eeigen=-4968.7213762851916 (Hartree) NormRD= 0.0000001011058 SCF= 23 Eeigen=-4968.7213748267604 (Hartree) NormRD= 0.0000000245629 SCF= 24 Eeigen=-4968.7213779490376 (Hartree) NormRD= 0.0000000059711 SCF= 25 Eeigen=-4968.7213790379719 (Hartree) NormRD= 0.0000000014515 SCF= 26 Eeigen=-4968.7213800965937 (Hartree) NormRD= 0.0000000003530 SCF= 27 Eeigen=-4968.7213807698608 (Hartree) NormRD= 0.0000000000859 SCF= 28 Eeigen=-4968.7213808635915 (Hartree) NormRD= 0.0000000000579 SCF= 29 Eeigen=-4968.7213809238929 (Hartree) NormRD= 0.0000000000561 SCF= 30 Eeigen=-4968.7213808905744 (Hartree) NormRD= 0.0000000000560 SCF= 31 Eeigen=-4968.7213809087707 (Hartree) NormRD= 0.0000000000559 SCF= 32 Eeigen=-4968.7213809356481 (Hartree) NormRD= 0.0000000000558 SCF= 33 Eeigen=-4968.7213809868308 (Hartree) NormRD= 0.0000000000557 SCF= 34 Eeigen=-4968.7213809602217 (Hartree) NormRD= 0.0000000000556 SCF= 35 Eeigen=-4968.7213809386676 (Hartree) NormRD= 0.0000000000555 SCF= 36 Eeigen=-4968.7213809773366 (Hartree) NormRD= 0.0000000000554 SCF= 37 Eeigen=-4968.7213810011099 (Hartree) NormRD= 0.0000000000552 SCF= 38 Eeigen=-4968.7213809862087 (Hartree) NormRD= 0.0000000000551 SCF= 39 Eeigen=-4968.7213809905825 (Hartree) NormRD= 0.0000000000550 SCF= 40 Eeigen=-4968.7213810067624 (Hartree) NormRD= 0.0000000000549 SCF= 41 Eeigen=-4968.7213809724090 (Hartree) NormRD= 0.0000000000548 SCF= 42 Eeigen=-4968.7213809758241 (Hartree) NormRD= 0.0000000000547 SCF= 43 Eeigen=-4968.7213809717123 (Hartree) NormRD= 0.0000000000546 SCF= 44 Eeigen=-4968.7213809821960 (Hartree) NormRD= 0.0000000000545 SCF= 45 Eeigen=-4968.7213809493751 (Hartree) NormRD= 0.0000000000543 SCF= 46 Eeigen=-4968.7213809747591 (Hartree) NormRD= 0.0000000000542 SCF= 47 Eeigen=-4968.7213809511750 (Hartree) NormRD= 0.0000000000541 SCF= 48 Eeigen=-4968.7213809759833 (Hartree) NormRD= 0.0000000000540 SCF= 49 Eeigen=-4968.7213809823270 (Hartree) NormRD= 0.0000000000539 SCF= 50 Eeigen=-4968.7213809924024 (Hartree) NormRD= 0.0000000000538 SCF= 51 Eeigen=-4968.7213809790892 (Hartree) NormRD= 0.0000000000537 SCF= 52 Eeigen=-4968.7213809897366 (Hartree) NormRD= 0.0000000000536 SCF= 53 Eeigen=-4968.7213810201529 (Hartree) NormRD= 0.0000000000535 SCF= 54 Eeigen=-4968.7213810274316 (Hartree) NormRD= 0.0000000000534 SCF= 55 Eeigen=-4968.7213810181438 (Hartree) NormRD= 0.0000000000533 SCF= 56 Eeigen=-4968.7213810211560 (Hartree) NormRD= 0.0000000000532 SCF= 57 Eeigen=-4968.7213810060175 (Hartree) NormRD= 0.0000000000530 SCF= 58 Eeigen=-4968.7213810092535 (Hartree) NormRD= 0.0000000000529 SCF= 59 Eeigen=-4968.7213809876512 (Hartree) NormRD= 0.0000000000528 SCF= 60 Eeigen=-4968.7213810007988 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1347.5008464615898 n= 2 l= 0 -212.4567811079568 n= 2 l= 1 -190.1662042096392 n= 3 l= 0 -45.5044022533849 n= 3 l= 1 -38.6025623592323 n= 3 l= 2 -28.5967211792322 n= 4 l= 0 -8.9844871033848 n= 4 l= 1 -6.7352442392910 n= 4 l= 2 -3.4163561690984 n= 5 l= 0 -1.2992031352972 n= 5 l= 1 -0.7473161889080 n= 5 l= 2 -0.0988087080166 n= 6 l= 0 -0.1198564463670 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4968.7213810007988 Ekin = 8505.5552007644710 EHart = 3154.6784147968660 Exc = -148.3663902940963 Eec = -19595.4697996363575 Etot = Ekin + EHart + Exc + Eec Etot = -8083.6025743691180 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.29872056805426 l mu 0 1 -0.13543095512778 l mu 0 2 0.14842082010018 l mu 0 3 0.55891974575189 l mu 0 4 1.10806709286976 l mu 1 0 -0.74639123311734 l mu 1 1 -0.02167366282883 l mu 1 2 0.27770726366372 l mu 1 3 0.75073254698058 l mu 1 4 1.37460601959468 l mu 2 0 -0.09805379996260 l mu 2 1 0.14378510945581 l mu 2 2 0.50417180079358 l mu 2 3 1.02708770590799 l mu 2 4 1.69244217338006 l mu 3 0 0.15794825987241 l mu 3 1 0.40852305001434 l mu 3 2 0.79597535876506 l mu 3 3 1.34548487385570 l mu 3 4 2.05599328723757 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5