*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 35 max.ocupied.N 4 total.electron 35.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.03000 pcc.ratio.origin 5.00000 <<< 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 1500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1936.7710619834697 (Hartree) NormRD=5445.4334439420791 SCF= 2 Eeigen=-1839.8929341785329 (Hartree) NormRD=5959.0078106199508 SCF= 3 Eeigen=-1839.9701454386750 (Hartree) NormRD=5946.6053123676347 SCF= 4 Eeigen=-1820.3298895716339 (Hartree) NormRD=1403.8771909771515 SCF= 5 Eeigen=-1520.5590483672333 (Hartree) NormRD=342.0499168242804 SCF= 6 Eeigen=-1542.2494429519688 (Hartree) NormRD= 77.2429493367859 SCF= 7 Eeigen=-1529.4323682106497 (Hartree) NormRD= 18.2868113057115 SCF= 8 Eeigen=-1527.5447306484357 (Hartree) NormRD= 4.2599233776682 SCF= 9 Eeigen=-1525.4372451334134 (Hartree) NormRD= 1.0158015227511 SCF= 10 Eeigen=-1525.0389794442947 (Hartree) NormRD= 0.2450378518619 SCF= 11 Eeigen=-1524.7511019323344 (Hartree) NormRD= 0.0593471644058 SCF= 12 Eeigen=-1524.6049312292937 (Hartree) NormRD= 0.0144340945259 SCF= 13 Eeigen=-1524.5272551486596 (Hartree) NormRD= 0.0035206846944 SCF= 14 Eeigen=-1524.4870257304760 (Hartree) NormRD= 0.0008605238137 SCF= 15 Eeigen=-1524.4667085707345 (Hartree) NormRD= 0.0002106893924 SCF= 16 Eeigen=-1524.4561233014999 (Hartree) NormRD= 0.0000516269824 SCF= 17 Eeigen=-1524.4507938562460 (Hartree) NormRD= 0.0000126592543 SCF= 18 Eeigen=-1524.4481085371272 (Hartree) NormRD= 0.0000031052754 SCF= 19 Eeigen=-1524.4467633811564 (Hartree) NormRD= 0.0000007618614 SCF= 20 Eeigen=-1524.4460919409207 (Hartree) NormRD= 0.0000001869290 SCF= 21 Eeigen=-1524.4457579367897 (Hartree) NormRD= 0.0000000458631 SCF= 22 Eeigen=-1524.4455922819980 (Hartree) NormRD= 0.0000000112515 SCF= 23 Eeigen=-1524.4455103450655 (Hartree) NormRD= 0.0000000027600 SCF= 24 Eeigen=-1524.4454699178077 (Hartree) NormRD= 0.0000000006769 SCF= 25 Eeigen=-1524.4454500176223 (Hartree) NormRD= 0.0000000001660 SCF= 26 Eeigen=-1524.4454434014087 (Hartree) NormRD= 0.0000000000719 SCF= 27 Eeigen=-1524.4454426822085 (Hartree) NormRD= 0.0000000000640 SCF= 28 Eeigen=-1524.4454426334464 (Hartree) NormRD= 0.0000000000635 SCF= 29 Eeigen=-1524.4454426214295 (Hartree) NormRD= 0.0000000000633 SCF= 30 Eeigen=-1524.4454426094167 (Hartree) NormRD= 0.0000000000632 SCF= 31 Eeigen=-1524.4454425974402 (Hartree) NormRD= 0.0000000000631 SCF= 32 Eeigen=-1524.4454425854506 (Hartree) NormRD= 0.0000000000630 SCF= 33 Eeigen=-1524.4454425734828 (Hartree) NormRD= 0.0000000000628 SCF= 34 Eeigen=-1524.4454425615274 (Hartree) NormRD= 0.0000000000627 SCF= 35 Eeigen=-1524.4454425495851 (Hartree) NormRD= 0.0000000000626 SCF= 36 Eeigen=-1524.4454425376550 (Hartree) NormRD= 0.0000000000625 SCF= 37 Eeigen=-1524.4454425257236 (Hartree) NormRD= 0.0000000000623 SCF= 38 Eeigen=-1524.4454425138222 (Hartree) NormRD= 0.0000000000622 SCF= 39 Eeigen=-1524.4454425019314 (Hartree) NormRD= 0.0000000000621 SCF= 40 Eeigen=-1524.4454424900516 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -488.5756964184260 n= 2 l= 0 -63.6072208052937 n= 2 l= 1 -56.1714496650852 n= 3 l= 0 -8.7071268632250 n= 3 l= 1 -6.3794452069483 n= 3 l= 2 -2.4423840610068 n= 4 l= 0 -0.7399887234059 n= 4 l= 1 -0.2912334054162 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1524.4454424900516 Ekin = 2660.1101071413277 EHart = 1109.4151105187379 Exc = -88.8799423533999 Eec = -6285.6264157406804 Etot = Ekin + EHart + Exc + Eec Etot = -2604.9811404340144 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.73749684206765 l mu 0 1 0.07300806186691 l mu 0 2 0.60764351417519 l mu 0 3 1.42266488155613 l mu 0 4 2.47969820550960 l mu 1 0 -0.28908129500621 l mu 1 1 0.20130424342294 l mu 1 2 0.78251840220532 l mu 1 3 1.62779580898301 l mu 1 4 2.70931776305845 l mu 2 0 0.15857975419846 l mu 2 1 0.52410783316357 l mu 2 2 1.13865701873900 l mu 2 3 1.95915119783123 l mu 2 4 2.96157356190151 l mu 3 0 0.39689387079007 l mu 3 1 0.90670929543349 l mu 3 2 1.60065932309814 l mu 3 3 2.49470806014906 l mu 3 4 3.60100204710374 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5