*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba6.0 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 2.079 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 6.00000 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=-5476.4052391755895 (Hartree) NormRD=45769.3637921566769 SCF= 2 Eeigen=-5394.4722974490851 (Hartree) NormRD=46479.2418488047551 SCF= 3 Eeigen=-5395.4026355646756 (Hartree) NormRD=46380.3859596628536 SCF= 4 Eeigen=-5574.4937044150502 (Hartree) NormRD=11698.0572456564187 SCF= 5 Eeigen=-5497.8130770371699 (Hartree) NormRD=2788.1641828472671 SCF= 6 Eeigen=-4970.2142226286915 (Hartree) NormRD=697.9567654065373 SCF= 7 Eeigen=-4609.0273203270854 (Hartree) NormRD=377.0280187864996 SCF= 8 Eeigen=-4953.3183718090368 (Hartree) NormRD= 38.0041791550410 SCF= 9 Eeigen=-4961.0467223238738 (Hartree) NormRD= 9.1207363406482 SCF= 10 Eeigen=-4964.7727059778645 (Hartree) NormRD= 2.2915307412123 SCF= 11 Eeigen=-4962.3334087853573 (Hartree) NormRD= 0.5637573700760 SCF= 12 Eeigen=-4962.1253574280336 (Hartree) NormRD= 0.1396621048641 SCF= 13 Eeigen=-4962.0597958111975 (Hartree) NormRD= 0.0343739097252 SCF= 14 Eeigen=-4962.0202638857863 (Hartree) NormRD= 0.0084096073718 SCF= 15 Eeigen=-4961.9967622340246 (Hartree) NormRD= 0.0020497376784 SCF= 16 Eeigen=-4961.9839173985338 (Hartree) NormRD= 0.0004985621868 SCF= 17 Eeigen=-4961.9767932224731 (Hartree) NormRD= 0.0001211175278 SCF= 18 Eeigen=-4961.9729907315314 (Hartree) NormRD= 0.0000294091708 SCF= 19 Eeigen=-4961.9709930171193 (Hartree) NormRD= 0.0000071402764 SCF= 20 Eeigen=-4961.9699537522047 (Hartree) NormRD= 0.0000017337788 SCF= 21 Eeigen=-4961.9694169934191 (Hartree) NormRD= 0.0000004210805 SCF= 22 Eeigen=-4961.9691413622922 (Hartree) NormRD= 0.0000001023001 SCF= 23 Eeigen=-4961.9689993395104 (Hartree) NormRD= 0.0000000248551 SCF= 24 Eeigen=-4961.9689286640478 (Hartree) NormRD= 0.0000000060421 SCF= 25 Eeigen=-4961.9688923408285 (Hartree) NormRD= 0.0000000014691 SCF= 26 Eeigen=-4961.9688739030080 (Hartree) NormRD= 0.0000000003573 SCF= 27 Eeigen=-4961.9688646685263 (Hartree) NormRD= 0.0000000000869 SCF= 28 Eeigen=-4961.9688629911107 (Hartree) NormRD= 0.0000000000583 SCF= 29 Eeigen=-4961.9688628517970 (Hartree) NormRD= 0.0000000000565 SCF= 30 Eeigen=-4961.9688628605300 (Hartree) NormRD= 0.0000000000564 SCF= 31 Eeigen=-4961.9688628304093 (Hartree) NormRD= 0.0000000000562 SCF= 32 Eeigen=-4961.9688628279300 (Hartree) NormRD= 0.0000000000561 SCF= 33 Eeigen=-4961.9688628067288 (Hartree) NormRD= 0.0000000000560 SCF= 34 Eeigen=-4961.9688628249678 (Hartree) NormRD= 0.0000000000559 SCF= 35 Eeigen=-4961.9688627969299 (Hartree) NormRD= 0.0000000000558 SCF= 36 Eeigen=-4961.9688627897031 (Hartree) NormRD= 0.0000000000557 SCF= 37 Eeigen=-4961.9688627763599 (Hartree) NormRD= 0.0000000000556 SCF= 38 Eeigen=-4961.9688627951009 (Hartree) NormRD= 0.0000000000555 SCF= 39 Eeigen=-4961.9688627760479 (Hartree) NormRD= 0.0000000000553 SCF= 40 Eeigen=-4961.9688627714795 (Hartree) NormRD= 0.0000000000552 SCF= 41 Eeigen=-4961.9688627625819 (Hartree) NormRD= 0.0000000000551 SCF= 42 Eeigen=-4961.9688627446467 (Hartree) NormRD= 0.0000000000550 SCF= 43 Eeigen=-4961.9688627403639 (Hartree) NormRD= 0.0000000000549 SCF= 44 Eeigen=-4961.9688627296473 (Hartree) NormRD= 0.0000000000548 SCF= 45 Eeigen=-4961.9688627023816 (Hartree) NormRD= 0.0000000000547 SCF= 46 Eeigen=-4961.9688627132309 (Hartree) NormRD= 0.0000000000546 SCF= 47 Eeigen=-4961.9688626915749 (Hartree) NormRD= 0.0000000000544 SCF= 48 Eeigen=-4961.9688626960124 (Hartree) NormRD= 0.0000000000543 SCF= 49 Eeigen=-4961.9688626969919 (Hartree) NormRD= 0.0000000000542 SCF= 50 Eeigen=-4961.9688626888692 (Hartree) NormRD= 0.0000000000541 SCF= 51 Eeigen=-4961.9688626757215 (Hartree) NormRD= 0.0000000000540 SCF= 52 Eeigen=-4961.9688626740663 (Hartree) NormRD= 0.0000000000539 SCF= 53 Eeigen=-4961.9688626666084 (Hartree) NormRD= 0.0000000000538 SCF= 54 Eeigen=-4961.9688626516190 (Hartree) NormRD= 0.0000000000537 SCF= 55 Eeigen=-4961.9688626287616 (Hartree) NormRD= 0.0000000000536 SCF= 56 Eeigen=-4961.9688626244097 (Hartree) NormRD= 0.0000000000535 SCF= 57 Eeigen=-4961.9688626398274 (Hartree) NormRD= 0.0000000000534 SCF= 58 Eeigen=-4961.9688626273228 (Hartree) NormRD= 0.0000000000532 SCF= 59 Eeigen=-4961.9688626395046 (Hartree) NormRD= 0.0000000000531 SCF= 60 Eeigen=-4961.9688626232537 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1347.3566988606190 n= 2 l= 0 -212.3295480130349 n= 2 l= 1 -190.0401160373223 n= 3 l= 0 -45.3820184802312 n= 3 l= 1 -38.4786400492417 n= 3 l= 2 -28.4752024470765 n= 4 l= 0 -8.8654006862736 n= 4 l= 1 -6.6158009364915 n= 4 l= 2 -3.2981008205226 n= 5 l= 0 -1.1918521232441 n= 5 l= 1 -0.6453832644299 n= 5 l= 2 0.0020499185297 n= 6 l= 0 0.0237074607476 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4961.9688626232537 Ekin = 8506.5700357457590 EHart = 3161.0871625815903 Exc = -148.5046519026081 Eec = -19602.3643990701821 Etot = Ekin + EHart + Exc + Eec Etot = -8083.2118526454406 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.19140369810970 l mu 0 1 -0.00383729455915 l mu 0 2 0.69510382949214 l mu 0 3 1.66685251190458 l mu 0 4 2.93719476431972 l mu 1 0 -0.64451105612628 l mu 1 1 0.19146614716567 l mu 1 2 1.02572854567388 l mu 1 3 2.19321249860974 l mu 1 4 3.64447949145851 l mu 2 0 0.00319316210656 l mu 2 1 0.55440592304910 l mu 2 2 1.48620365450241 l mu 2 3 2.74727902012568 l mu 2 4 4.31380943436523 l mu 3 0 0.39039951470676 l mu 3 1 1.00096899401328 l mu 3 2 2.00959832990344 l mu 3 3 3.42261246219841 l mu 3 4 5.17834040977671 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5