*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba7.0 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 2.197 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 7.00000 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=-5476.4669034267135 (Hartree) NormRD=45769.0113553188421 SCF= 2 Eeigen=-5394.5323573976948 (Hartree) NormRD=46478.8951165644175 SCF= 3 Eeigen=-5395.4627101755814 (Hartree) NormRD=46380.0662049849707 SCF= 4 Eeigen=-5574.6083783355671 (Hartree) NormRD=11693.4875028660954 SCF= 5 Eeigen=-5498.0038792706500 (Hartree) NormRD=2785.6606855299924 SCF= 6 Eeigen=-4970.9513098585421 (Hartree) NormRD=696.7643960319566 SCF= 7 Eeigen=-4612.4848426554563 (Hartree) NormRD=373.7651684475550 SCF= 8 Eeigen=-4956.2656000251600 (Hartree) NormRD= 37.8427698489840 SCF= 9 Eeigen=-4963.4211273016799 (Hartree) NormRD= 9.0780202033020 SCF= 10 Eeigen=-4967.5360068044865 (Hartree) NormRD= 2.2796265228270 SCF= 11 Eeigen=-4965.5541314837692 (Hartree) NormRD= 0.5612502376724 SCF= 12 Eeigen=-4965.5552507552657 (Hartree) NormRD= 0.1390396997123 SCF= 13 Eeigen=-4965.5723502401179 (Hartree) NormRD= 0.0342020809621 SCF= 14 Eeigen=-4965.5690744770054 (Hartree) NormRD= 0.0083634418364 SCF= 15 Eeigen=-4965.5622914609467 (Hartree) NormRD= 0.0020376866873 SCF= 16 Eeigen=-4965.5576834660433 (Hartree) NormRD= 0.0004955499755 SCF= 17 Eeigen=-4965.5546255272711 (Hartree) NormRD= 0.0001203784283 SCF= 18 Eeigen=-4965.5528596688546 (Hartree) NormRD= 0.0000292292870 SCF= 19 Eeigen=-4965.5518922846331 (Hartree) NormRD= 0.0000070965464 SCF= 20 Eeigen=-4965.5513798406892 (Hartree) NormRD= 0.0000017231364 SCF= 21 Eeigen=-4965.5511128049475 (Hartree) NormRD= 0.0000004184788 SCF= 22 Eeigen=-4965.5509761131352 (Hartree) NormRD= 0.0000001017192 SCF= 23 Eeigen=-4965.5509022637279 (Hartree) NormRD= 0.0000000246803 SCF= 24 Eeigen=-4965.5508703681744 (Hartree) NormRD= 0.0000000060004 SCF= 25 Eeigen=-4965.5508547158497 (Hartree) NormRD= 0.0000000014591 SCF= 26 Eeigen=-4965.5508463848018 (Hartree) NormRD= 0.0000000003547 SCF= 27 Eeigen=-4965.5508424351156 (Hartree) NormRD= 0.0000000000863 SCF= 28 Eeigen=-4965.5508418237278 (Hartree) NormRD= 0.0000000000581 SCF= 29 Eeigen=-4965.5508417609635 (Hartree) NormRD= 0.0000000000563 SCF= 30 Eeigen=-4965.5508417366245 (Hartree) NormRD= 0.0000000000562 SCF= 31 Eeigen=-4965.5508416972070 (Hartree) NormRD= 0.0000000000560 SCF= 32 Eeigen=-4965.5508417121646 (Hartree) NormRD= 0.0000000000559 SCF= 33 Eeigen=-4965.5508417128476 (Hartree) NormRD= 0.0000000000558 SCF= 34 Eeigen=-4965.5508417091505 (Hartree) NormRD= 0.0000000000557 SCF= 35 Eeigen=-4965.5508417053743 (Hartree) NormRD= 0.0000000000556 SCF= 36 Eeigen=-4965.5508417469537 (Hartree) NormRD= 0.0000000000555 SCF= 37 Eeigen=-4965.5508416969433 (Hartree) NormRD= 0.0000000000554 SCF= 38 Eeigen=-4965.5508416877010 (Hartree) NormRD= 0.0000000000552 SCF= 39 Eeigen=-4965.5508416920566 (Hartree) NormRD= 0.0000000000551 SCF= 40 Eeigen=-4965.5508417075271 (Hartree) NormRD= 0.0000000000550 SCF= 41 Eeigen=-4965.5508416803777 (Hartree) NormRD= 0.0000000000549 SCF= 42 Eeigen=-4965.5508416923049 (Hartree) NormRD= 0.0000000000548 SCF= 43 Eeigen=-4965.5508416504354 (Hartree) NormRD= 0.0000000000547 SCF= 44 Eeigen=-4965.5508416804714 (Hartree) NormRD= 0.0000000000546 SCF= 45 Eeigen=-4965.5508416446410 (Hartree) NormRD= 0.0000000000545 SCF= 46 Eeigen=-4965.5508416652019 (Hartree) NormRD= 0.0000000000544 SCF= 47 Eeigen=-4965.5508416410694 (Hartree) NormRD= 0.0000000000542 SCF= 48 Eeigen=-4965.5508416536677 (Hartree) NormRD= 0.0000000000541 SCF= 49 Eeigen=-4965.5508416275807 (Hartree) NormRD= 0.0000000000540 SCF= 50 Eeigen=-4965.5508416607208 (Hartree) NormRD= 0.0000000000539 SCF= 51 Eeigen=-4965.5508416296343 (Hartree) NormRD= 0.0000000000538 SCF= 52 Eeigen=-4965.5508416323009 (Hartree) NormRD= 0.0000000000537 SCF= 53 Eeigen=-4965.5508416285802 (Hartree) NormRD= 0.0000000000536 SCF= 54 Eeigen=-4965.5508416258044 (Hartree) NormRD= 0.0000000000535 SCF= 55 Eeigen=-4965.5508416370949 (Hartree) NormRD= 0.0000000000534 SCF= 56 Eeigen=-4965.5508416372704 (Hartree) NormRD= 0.0000000000533 SCF= 57 Eeigen=-4965.5508416101093 (Hartree) NormRD= 0.0000000000532 SCF= 58 Eeigen=-4965.5508416378452 (Hartree) NormRD= 0.0000000000531 SCF= 59 Eeigen=-4965.5508416514231 (Hartree) NormRD= 0.0000000000530 SCF= 60 Eeigen=-4965.5508416516259 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1347.4303081124822 n= 2 l= 0 -212.3966527942742 n= 2 l= 1 -190.1068059081838 n= 3 l= 0 -45.4470366762369 n= 3 l= 1 -38.5442254515868 n= 3 l= 2 -28.5399272115179 n= 4 l= 0 -8.9285473608917 n= 4 l= 1 -6.6789903664955 n= 4 l= 2 -3.3606495717677 n= 5 l= 0 -1.2475916341412 n= 5 l= 1 -0.6978656651075 n= 5 l= 2 -0.0529392395177 n= 6 l= 0 -0.0612013700320 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4965.5508416516259 Ekin = 8505.9799298852868 EHart = 3157.6795134570202 Exc = -148.4284100657706 Eec = -19598.6448704952127 Etot = Ekin + EHart + Exc + Eec Etot = -8083.4138372186762 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.24713213454093 l mu 0 1 -0.08117727167236 l mu 0 2 0.40802722643859 l mu 0 3 1.11647037239166 l mu 0 4 2.03334571654234 l mu 1 0 -0.69697360278728 l mu 1 1 0.06926311782636 l mu 1 2 0.63578186091619 l mu 1 3 1.47103923115677 l mu 1 4 2.53356418628719 l mu 2 0 -0.05203557877381 l mu 2 1 0.33747848846163 l mu 2 2 0.98858442076280 l mu 2 3 1.89498594611507 l mu 2 4 3.02863451589599 l mu 3 0 0.27609329697618 l mu 3 1 0.70410363628019 l mu 3 2 1.39669127303410 l mu 3 3 2.38418712521469 l mu 3 4 3.63623525583320 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5