*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba8.0 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 2.303 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 8.00000 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=-5476.5214579447820 (Hartree) NormRD=45768.6582793847629 SCF= 2 Eeigen=-5394.5865153597706 (Hartree) NormRD=46478.5996876218414 SCF= 3 Eeigen=-5395.5168714683186 (Hartree) NormRD=46379.7448206670524 SCF= 4 Eeigen=-5574.5947330245717 (Hartree) NormRD=11700.3722171473055 SCF= 5 Eeigen=-5498.3879377188214 (Hartree) NormRD=2785.3248276373697 SCF= 6 Eeigen=-4971.4991496598295 (Hartree) NormRD=697.6429464388381 SCF= 7 Eeigen=-4614.1914103415083 (Hartree) NormRD=371.7981782166102 SCF= 8 Eeigen=-4957.6790853810098 (Hartree) NormRD= 37.7409622761016 SCF= 9 Eeigen=-4964.4847909471555 (Hartree) NormRD= 9.0499322859018 SCF= 10 Eeigen=-4968.9221494034318 (Hartree) NormRD= 2.2711157537324 SCF= 11 Eeigen=-4967.3256961718271 (Hartree) NormRD= 0.5597187607016 SCF= 12 Eeigen=-4967.4770813787090 (Hartree) NormRD= 0.1386584534995 SCF= 13 Eeigen=-4967.5491239726198 (Hartree) NormRD= 0.0340951157372 SCF= 14 Eeigen=-4967.5689895178102 (Hartree) NormRD= 0.0083339878019 SCF= 15 Eeigen=-4967.5731391821082 (Hartree) NormRD= 0.0020300456371 SCF= 16 Eeigen=-4967.5732353827161 (Hartree) NormRD= 0.0004937695374 SCF= 17 Eeigen=-4967.5727940513516 (Hartree) NormRD= 0.0001199671282 SCF= 18 Eeigen=-4967.5722816193611 (Hartree) NormRD= 0.0000291325386 SCF= 19 Eeigen=-4967.5719444052556 (Hartree) NormRD= 0.0000070737061 SCF= 20 Eeigen=-4967.5717511589346 (Hartree) NormRD= 0.0000017177107 SCF= 21 Eeigen=-4967.5716478652530 (Hartree) NormRD= 0.0000004171846 SCF= 22 Eeigen=-4967.5715951662469 (Hartree) NormRD= 0.0000001013604 SCF= 23 Eeigen=-4967.5715582283710 (Hartree) NormRD= 0.0000000246208 SCF= 24 Eeigen=-4967.5715509068787 (Hartree) NormRD= 0.0000000059857 SCF= 25 Eeigen=-4967.5715457507149 (Hartree) NormRD= 0.0000000014545 SCF= 26 Eeigen=-4967.5715471148387 (Hartree) NormRD= 0.0000000003538 SCF= 27 Eeigen=-4967.5715469414454 (Hartree) NormRD= 0.0000000000861 SCF= 28 Eeigen=-4967.5715468975186 (Hartree) NormRD= 0.0000000000580 SCF= 29 Eeigen=-4967.5715469210600 (Hartree) NormRD= 0.0000000000562 SCF= 30 Eeigen=-4967.5715469227198 (Hartree) NormRD= 0.0000000000561 SCF= 31 Eeigen=-4967.5715469112556 (Hartree) NormRD= 0.0000000000560 SCF= 32 Eeigen=-4967.5715469184343 (Hartree) NormRD= 0.0000000000558 SCF= 33 Eeigen=-4967.5715469254146 (Hartree) NormRD= 0.0000000000557 SCF= 34 Eeigen=-4967.5715469404913 (Hartree) NormRD= 0.0000000000556 SCF= 35 Eeigen=-4967.5715469532279 (Hartree) NormRD= 0.0000000000555 SCF= 36 Eeigen=-4967.5715469506840 (Hartree) NormRD= 0.0000000000554 SCF= 37 Eeigen=-4967.5715469460183 (Hartree) NormRD= 0.0000000000553 SCF= 38 Eeigen=-4967.5715469595398 (Hartree) NormRD= 0.0000000000552 SCF= 39 Eeigen=-4967.5715469711895 (Hartree) NormRD= 0.0000000000551 SCF= 40 Eeigen=-4967.5715469497327 (Hartree) NormRD= 0.0000000000550 SCF= 41 Eeigen=-4967.5715469660590 (Hartree) NormRD= 0.0000000000549 SCF= 42 Eeigen=-4967.5715469603865 (Hartree) NormRD= 0.0000000000547 SCF= 43 Eeigen=-4967.5715469643546 (Hartree) NormRD= 0.0000000000546 SCF= 44 Eeigen=-4967.5715469366078 (Hartree) NormRD= 0.0000000000545 SCF= 45 Eeigen=-4967.5715469306233 (Hartree) NormRD= 0.0000000000544 SCF= 46 Eeigen=-4967.5715469439210 (Hartree) NormRD= 0.0000000000543 SCF= 47 Eeigen=-4967.5715469574570 (Hartree) NormRD= 0.0000000000542 SCF= 48 Eeigen=-4967.5715469368088 (Hartree) NormRD= 0.0000000000541 SCF= 49 Eeigen=-4967.5715469551196 (Hartree) NormRD= 0.0000000000540 SCF= 50 Eeigen=-4967.5715469539527 (Hartree) NormRD= 0.0000000000539 SCF= 51 Eeigen=-4967.5715469608058 (Hartree) NormRD= 0.0000000000537 SCF= 52 Eeigen=-4967.5715469810357 (Hartree) NormRD= 0.0000000000536 SCF= 53 Eeigen=-4967.5715469677771 (Hartree) NormRD= 0.0000000000535 SCF= 54 Eeigen=-4967.5715469601519 (Hartree) NormRD= 0.0000000000534 SCF= 55 Eeigen=-4967.5715469494353 (Hartree) NormRD= 0.0000000000533 SCF= 56 Eeigen=-4967.5715469756151 (Hartree) NormRD= 0.0000000000532 SCF= 57 Eeigen=-4967.5715469699799 (Hartree) NormRD= 0.0000000000531 SCF= 58 Eeigen=-4967.5715469594406 (Hartree) NormRD= 0.0000000000530 SCF= 59 Eeigen=-4967.5715469612151 (Hartree) NormRD= 0.0000000000529 SCF= 60 Eeigen=-4967.5715469465376 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1347.4740465002606 n= 2 l= 0 -212.4348248511751 n= 2 l= 1 -190.1446061133316 n= 3 l= 0 -45.4836352693076 n= 3 l= 1 -38.5813287164747 n= 3 l= 2 -28.5762132694918 n= 4 l= 0 -8.9642566918420 n= 4 l= 1 -6.7148429030779 n= 4 l= 2 -3.3961678992900 n= 5 l= 0 -1.2802890498833 n= 5 l= 1 -0.7290646060792 n= 5 l= 2 -0.0824754545596 n= 6 l= 0 -0.1005828257611 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4967.5715469465376 Ekin = 8505.6974325920528 EHart = 3155.7572080601176 Exc = -148.3888415034061 Eec = -19596.5932195475543 Etot = Ekin + EHart + Exc + Eec Etot = -8083.5274203987901 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.27981891836158 l mu 0 1 -0.11750156246654 l mu 0 2 0.24481020646519 l mu 0 3 0.77752571420119 l mu 0 4 1.47608690769313 l mu 1 0 -0.72815433037472 l mu 1 1 0.00937171000940 l mu 1 2 0.41260650309712 l mu 1 3 1.03145061862419 l mu 1 4 1.83548368880541 l mu 2 0 -0.08167752326039 l mu 2 1 0.21597717775411 l mu 2 2 0.69159578788219 l mu 2 3 1.36947963699421 l mu 2 4 2.22469741790562 l mu 3 0 0.20492061253133 l mu 3 1 0.52497130029489 l mu 3 2 1.03049948555185 l mu 3 3 1.75356677040426 l mu 3 4 2.68078383546238 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5