*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba10.0 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 2.485 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 10.00000 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=-5476.6160997947345 (Hartree) NormRD=45768.1030749743004 SCF= 2 Eeigen=-5394.6797811219567 (Hartree) NormRD=46478.0830942271787 SCF= 3 Eeigen=-5395.6101208414411 (Hartree) NormRD=46379.2293593689537 SCF= 4 Eeigen=-5574.7093150171904 (Hartree) NormRD=11701.0925636146858 SCF= 5 Eeigen=-5498.6180829054374 (Hartree) NormRD=2781.8628134241421 SCF= 6 Eeigen=-4972.6096242379699 (Hartree) NormRD=696.9251564085314 SCF= 7 Eeigen=-4617.1002287119754 (Hartree) NormRD=367.3432797154638 SCF= 8 Eeigen=-4958.6746667208199 (Hartree) NormRD= 37.5294440477105 SCF= 9 Eeigen=-4965.1782841953318 (Hartree) NormRD= 8.9983102935339 SCF= 10 Eeigen=-4969.7184198471823 (Hartree) NormRD= 2.2555122891794 SCF= 11 Eeigen=-4968.8017407362968 (Hartree) NormRD= 0.5569234347574 SCF= 12 Eeigen=-4969.1590419518052 (Hartree) NormRD= 0.1379455528725 SCF= 13 Eeigen=-4969.2956612947255 (Hartree) NormRD= 0.0338939928463 SCF= 14 Eeigen=-4969.3411018141360 (Hartree) NormRD= 0.0082811273470 SCF= 15 Eeigen=-4969.3568381149835 (Hartree) NormRD= 0.0020170257769 SCF= 16 Eeigen=-4969.3624148592507 (Hartree) NormRD= 0.0004904681786 SCF= 17 Eeigen=-4969.3644634373750 (Hartree) NormRD= 0.0001191649448 SCF= 18 Eeigen=-4969.3652471952419 (Hartree) NormRD= 0.0000289420031 SCF= 19 Eeigen=-4969.3655658845018 (Hartree) NormRD= 0.0000070286298 SCF= 20 Eeigen=-4969.3657050586771 (Hartree) NormRD= 0.0000017070372 SCF= 21 Eeigen=-4969.3657707262755 (Hartree) NormRD= 0.0000004146556 SCF= 22 Eeigen=-4969.3658038993171 (Hartree) NormRD= 0.0000001007463 SCF= 23 Eeigen=-4969.3658250043682 (Hartree) NormRD= 0.0000000244851 SCF= 24 Eeigen=-4969.3658313042297 (Hartree) NormRD= 0.0000000059509 SCF= 25 Eeigen=-4969.3658366134941 (Hartree) NormRD= 0.0000000014470 SCF= 26 Eeigen=-4969.3658396776200 (Hartree) NormRD= 0.0000000003519 SCF= 27 Eeigen=-4969.3658413816902 (Hartree) NormRD= 0.0000000000856 SCF= 28 Eeigen=-4969.3658416955450 (Hartree) NormRD= 0.0000000000578 SCF= 29 Eeigen=-4969.3658417509532 (Hartree) NormRD= 0.0000000000560 SCF= 30 Eeigen=-4969.3658417232591 (Hartree) NormRD= 0.0000000000559 SCF= 31 Eeigen=-4969.3658417032811 (Hartree) NormRD= 0.0000000000558 SCF= 32 Eeigen=-4969.3658416904282 (Hartree) NormRD= 0.0000000000557 SCF= 33 Eeigen=-4969.3658417206798 (Hartree) NormRD= 0.0000000000556 SCF= 34 Eeigen=-4969.3658417095667 (Hartree) NormRD= 0.0000000000555 SCF= 35 Eeigen=-4969.3658417344459 (Hartree) NormRD= 0.0000000000554 SCF= 36 Eeigen=-4969.3658417513025 (Hartree) NormRD= 0.0000000000553 SCF= 37 Eeigen=-4969.3658417659981 (Hartree) NormRD= 0.0000000000551 SCF= 38 Eeigen=-4969.3658417562274 (Hartree) NormRD= 0.0000000000550 SCF= 39 Eeigen=-4969.3658417601237 (Hartree) NormRD= 0.0000000000549 SCF= 40 Eeigen=-4969.3658417701563 (Hartree) NormRD= 0.0000000000548 SCF= 41 Eeigen=-4969.3658417888419 (Hartree) NormRD= 0.0000000000547 SCF= 42 Eeigen=-4969.3658418113992 (Hartree) NormRD= 0.0000000000546 SCF= 43 Eeigen=-4969.3658417914321 (Hartree) NormRD= 0.0000000000545 SCF= 44 Eeigen=-4969.3658418031036 (Hartree) NormRD= 0.0000000000544 SCF= 45 Eeigen=-4969.3658418124396 (Hartree) NormRD= 0.0000000000543 SCF= 46 Eeigen=-4969.3658418118166 (Hartree) NormRD= 0.0000000000542 SCF= 47 Eeigen=-4969.3658418156056 (Hartree) NormRD= 0.0000000000541 SCF= 48 Eeigen=-4969.3658418275409 (Hartree) NormRD= 0.0000000000539 SCF= 49 Eeigen=-4969.3658418510549 (Hartree) NormRD= 0.0000000000538 SCF= 50 Eeigen=-4969.3658418583509 (Hartree) NormRD= 0.0000000000537 SCF= 51 Eeigen=-4969.3658418539044 (Hartree) NormRD= 0.0000000000536 SCF= 52 Eeigen=-4969.3658418498699 (Hartree) NormRD= 0.0000000000535 SCF= 53 Eeigen=-4969.3658418627028 (Hartree) NormRD= 0.0000000000534 SCF= 54 Eeigen=-4969.3658418514797 (Hartree) NormRD= 0.0000000000533 SCF= 55 Eeigen=-4969.3658418716686 (Hartree) NormRD= 0.0000000000532 SCF= 56 Eeigen=-4969.3658418746627 (Hartree) NormRD= 0.0000000000531 SCF= 57 Eeigen=-4969.3658418835948 (Hartree) NormRD= 0.0000000000530 SCF= 58 Eeigen=-4969.3658418598179 (Hartree) NormRD= 0.0000000000529 SCF= 59 Eeigen=-4969.3658418608838 (Hartree) NormRD= 0.0000000000528 SCF= 60 Eeigen=-4969.3658418493942 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1347.5180227986712 n= 2 l= 0 -212.4694669518845 n= 2 l= 1 -190.1785940334584 n= 3 l= 0 -45.5159012622937 n= 3 l= 1 -38.6144729954288 n= 3 l= 2 -28.6079186131982 n= 4 l= 0 -8.9956800659461 n= 4 l= 1 -6.7466110779534 n= 4 l= 2 -3.4275741454111 n= 5 l= 0 -1.3098139712954 n= 5 l= 1 -0.7576470537908 n= 5 l= 2 -0.1078101016472 n= 6 l= 0 -0.1295150757371 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4969.3658418493942 Ekin = 8505.4670850220446 EHart = 3154.0865412094831 Exc = -148.3570311036721 Eec = -19594.8599548418679 Etot = Ekin + EHart + Exc + Eec Etot = -8083.6633597140126 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.30931580758285 l mu 0 1 -0.14449256555546 l mu 0 2 0.08963693727780 l mu 0 3 0.41297092648643 l mu 0 4 0.85343592488680 l mu 1 0 -0.75671020990863 l mu 1 1 -0.03833012462807 l mu 1 2 0.19254610164844 l mu 1 3 0.56376095178127 l mu 1 4 1.05872476032530 l mu 2 0 -0.10707071648543 l mu 2 1 0.09885299882678 l mu 2 2 0.38048102303229 l mu 2 3 0.79390719641130 l mu 2 4 1.32463082845512 l mu 3 0 0.12542107822880 l mu 3 1 0.32868725669954 l mu 3 2 0.63695795787511 l mu 3 3 1.06770714788452 l mu 3 4 1.62776918815431 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5