*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba11.0 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 2.565 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 11.00000 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=-5476.6575907294546 (Hartree) NormRD=45767.8526351905602 SCF= 2 Eeigen=-5394.7205604790033 (Hartree) NormRD=46477.8459923085902 SCF= 3 Eeigen=-5395.6509276319457 (Hartree) NormRD=46379.0080805650214 SCF= 4 Eeigen=-5574.7670846469373 (Hartree) NormRD=11696.6053090342084 SCF= 5 Eeigen=-5498.5445616737143 (Hartree) NormRD=2782.7687275682606 SCF= 6 Eeigen=-4972.1522010076214 (Hartree) NormRD=696.9350925420067 SCF= 7 Eeigen=-4615.8162348321857 (Hartree) NormRD=369.4752711423000 SCF= 8 Eeigen=-4958.6821335154309 (Hartree) NormRD= 37.6266531738201 SCF= 9 Eeigen=-4965.2067463463236 (Hartree) NormRD= 9.0187487024693 SCF= 10 Eeigen=-4969.5409588189959 (Hartree) NormRD= 2.2586533928841 SCF= 11 Eeigen=-4969.0581100183927 (Hartree) NormRD= 0.5586736412262 SCF= 12 Eeigen=-4969.4818150347119 (Hartree) NormRD= 0.1383445991526 SCF= 13 Eeigen=-4969.6362470491049 (Hartree) NormRD= 0.0339800220961 SCF= 14 Eeigen=-4969.6891099351715 (Hartree) NormRD= 0.0083008687510 SCF= 15 Eeigen=-4969.7080540061797 (Hartree) NormRD= 0.0020217212378 SCF= 16 Eeigen=-4969.7151417882988 (Hartree) NormRD= 0.0004916067918 SCF= 17 Eeigen=-4969.7179346892535 (Hartree) NormRD= 0.0001194423087 SCF= 18 Eeigen=-4969.7190893168035 (Hartree) NormRD= 0.0000290093231 SCF= 19 Eeigen=-4969.7195951880258 (Hartree) NormRD= 0.0000070448711 SCF= 20 Eeigen=-4969.7198296060369 (Hartree) NormRD= 0.0000017109432 SCF= 21 Eeigen=-4969.7199437172358 (Hartree) NormRD= 0.0000004155919 SCF= 22 Eeigen=-4969.7200015619164 (Hartree) NormRD= 0.0000001009675 SCF= 23 Eeigen=-4969.7200389022510 (Hartree) NormRD= 0.0000000245397 SCF= 24 Eeigen=-4969.7200552200266 (Hartree) NormRD= 0.0000000059654 SCF= 25 Eeigen=-4969.7200566510237 (Hartree) NormRD= 0.0000000014495 SCF= 26 Eeigen=-4969.7200610420387 (Hartree) NormRD= 0.0000000003526 SCF= 27 Eeigen=-4969.7200635571307 (Hartree) NormRD= 0.0000000000858 SCF= 28 Eeigen=-4969.7200640279907 (Hartree) NormRD= 0.0000000000579 SCF= 29 Eeigen=-4969.7200640746869 (Hartree) NormRD= 0.0000000000561 SCF= 30 Eeigen=-4969.7200640256115 (Hartree) NormRD= 0.0000000000560 SCF= 31 Eeigen=-4969.7200640085384 (Hartree) NormRD= 0.0000000000559 SCF= 32 Eeigen=-4969.7200639878383 (Hartree) NormRD= 0.0000000000557 SCF= 33 Eeigen=-4969.7200639821340 (Hartree) NormRD= 0.0000000000556 SCF= 34 Eeigen=-4969.7200640051242 (Hartree) NormRD= 0.0000000000555 SCF= 35 Eeigen=-4969.7200640260644 (Hartree) NormRD= 0.0000000000554 SCF= 36 Eeigen=-4969.7200640468554 (Hartree) NormRD= 0.0000000000553 SCF= 37 Eeigen=-4969.7200640332649 (Hartree) NormRD= 0.0000000000552 SCF= 38 Eeigen=-4969.7200640485325 (Hartree) NormRD= 0.0000000000551 SCF= 39 Eeigen=-4969.7200640642677 (Hartree) NormRD= 0.0000000000550 SCF= 40 Eeigen=-4969.7200640553647 (Hartree) NormRD= 0.0000000000549 SCF= 41 Eeigen=-4969.7200640084866 (Hartree) NormRD= 0.0000000000547 SCF= 42 Eeigen=-4969.7200639988514 (Hartree) NormRD= 0.0000000000546 SCF= 43 Eeigen=-4969.7200639962230 (Hartree) NormRD= 0.0000000000545 SCF= 44 Eeigen=-4969.7200640029459 (Hartree) NormRD= 0.0000000000544 SCF= 45 Eeigen=-4969.7200639742532 (Hartree) NormRD= 0.0000000000543 SCF= 46 Eeigen=-4969.7200639962966 (Hartree) NormRD= 0.0000000000542 SCF= 47 Eeigen=-4969.7200640117380 (Hartree) NormRD= 0.0000000000541 SCF= 48 Eeigen=-4969.7200639784687 (Hartree) NormRD= 0.0000000000540 SCF= 49 Eeigen=-4969.7200639639696 (Hartree) NormRD= 0.0000000000538 SCF= 50 Eeigen=-4969.7200639807788 (Hartree) NormRD= 0.0000000000537 SCF= 51 Eeigen=-4969.7200639516859 (Hartree) NormRD= 0.0000000000536 SCF= 52 Eeigen=-4969.7200639420525 (Hartree) NormRD= 0.0000000000535 SCF= 53 Eeigen=-4969.7200639559442 (Hartree) NormRD= 0.0000000000534 SCF= 54 Eeigen=-4969.7200639216580 (Hartree) NormRD= 0.0000000000533 SCF= 55 Eeigen=-4969.7200639302964 (Hartree) NormRD= 0.0000000000532 SCF= 56 Eeigen=-4969.7200639499160 (Hartree) NormRD= 0.0000000000531 SCF= 57 Eeigen=-4969.7200639410303 (Hartree) NormRD= 0.0000000000530 SCF= 58 Eeigen=-4969.7200639529756 (Hartree) NormRD= 0.0000000000529 SCF= 59 Eeigen=-4969.7200639671528 (Hartree) NormRD= 0.0000000000528 SCF= 60 Eeigen=-4969.7200639613766 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1347.5292216432340 n= 2 l= 0 -212.4766646541360 n= 2 l= 1 -190.1854924931736 n= 3 l= 0 -45.5221642947241 n= 3 l= 1 -38.6211295073951 n= 3 l= 2 -28.6139598919615 n= 4 l= 0 -9.0016614110325 n= 4 l= 1 -6.7527608317523 n= 4 l= 2 -3.4336006013153 n= 5 l= 0 -1.3155348598116 n= 5 l= 1 -0.7632622278111 n= 5 l= 2 -0.1126479518635 n= 6 l= 0 -0.1343546089439 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4969.7200639613766 Ekin = 8505.4188053372873 EHart = 3153.7820362735233 Exc = -148.3502770435008 Eec = -19594.5617892357150 Etot = Ekin + EHart + Exc + Eec Etot = -8083.7112246684055 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.31501676424142 l mu 0 1 -0.14905966673280 l mu 0 2 0.05289354717207 l mu 0 3 0.31258843054638 l mu 0 4 0.67159221702898 l mu 1 0 -0.76231436692502 l mu 1 1 -0.04741770635326 l mu 1 2 0.13690159471460 l mu 1 3 0.43458287948259 l mu 1 4 0.83514961920902 l mu 2 0 -0.11191287332738 l mu 2 1 0.06984397458176 l mu 2 2 0.29570918364651 l mu 2 3 0.62925590403865 l mu 2 4 1.06139061262757 l mu 3 0 0.10202831600571 l mu 3 1 0.27169907765453 l mu 3 2 0.52375301058659 l mu 3 3 0.87078391263093 l mu 3 4 1.32250303450773 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5