*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br5.0 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 1.946 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 5.00000 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=-1936.7447005957720 (Hartree) NormRD=5447.8315561650224 SCF= 2 Eeigen=-1839.8312007673990 (Hartree) NormRD=5959.2128828768818 SCF= 3 Eeigen=-1839.9084596746816 (Hartree) NormRD=5946.8095316190156 SCF= 4 Eeigen=-1820.2688232761154 (Hartree) NormRD=1403.9265725809919 SCF= 5 Eeigen=-1520.3692084928039 (Hartree) NormRD=342.1609166433021 SCF= 6 Eeigen=-1542.0371906439393 (Hartree) NormRD= 77.2373515286719 SCF= 7 Eeigen=-1529.0432364826459 (Hartree) NormRD= 18.3526114039617 SCF= 8 Eeigen=-1526.5880238290320 (Hartree) NormRD= 4.2460435214730 SCF= 9 Eeigen=-1523.6713914626237 (Hartree) NormRD= 1.0099761777260 SCF= 10 Eeigen=-1523.0528992701418 (Hartree) NormRD= 0.2436785409273 SCF= 11 Eeigen=-1522.6504326499623 (Hartree) NormRD= 0.0590152136156 SCF= 12 Eeigen=-1522.4444952407175 (Hartree) NormRD= 0.0143508776282 SCF= 13 Eeigen=-1522.3367167928079 (Hartree) NormRD= 0.0034995144698 SCF= 14 Eeigen=-1522.2810202663893 (Hartree) NormRD= 0.0008551155616 SCF= 15 Eeigen=-1522.2524160536368 (Hartree) NormRD= 0.0002092488316 SCF= 16 Eeigen=-1522.2378306789242 (Hartree) NormRD= 0.0000512536602 SCF= 17 Eeigen=-1522.2304255405927 (Hartree) NormRD= 0.0000125620175 SCF= 18 Eeigen=-1522.2266813737176 (Hartree) NormRD= 0.0000030800583 SCF= 19 Eeigen=-1522.2247946021585 (Hartree) NormRD= 0.0000007553460 SCF= 20 Eeigen=-1522.2238465162109 (Hartree) NormRD= 0.0000001852680 SCF= 21 Eeigen=-1522.2233936227528 (Hartree) NormRD= 0.0000000454456 SCF= 22 Eeigen=-1522.2231357868291 (Hartree) NormRD= 0.0000000111366 SCF= 23 Eeigen=-1522.2230161500902 (Hartree) NormRD= 0.0000000027314 SCF= 24 Eeigen=-1522.2229561307902 (Hartree) NormRD= 0.0000000006697 SCF= 25 Eeigen=-1522.2229263898157 (Hartree) NormRD= 0.0000000001642 SCF= 26 Eeigen=-1522.2229164954219 (Hartree) NormRD= 0.0000000000719 SCF= 27 Eeigen=-1522.2229154188599 (Hartree) NormRD= 0.0000000000642 SCF= 28 Eeigen=-1522.2229153457217 (Hartree) NormRD= 0.0000000000636 SCF= 29 Eeigen=-1522.2229153272992 (Hartree) NormRD= 0.0000000000635 SCF= 30 Eeigen=-1522.2229153088972 (Hartree) NormRD= 0.0000000000634 SCF= 31 Eeigen=-1522.2229152905036 (Hartree) NormRD= 0.0000000000633 SCF= 32 Eeigen=-1522.2229152721443 (Hartree) NormRD= 0.0000000000631 SCF= 33 Eeigen=-1522.2229152537893 (Hartree) NormRD= 0.0000000000630 SCF= 34 Eeigen=-1522.2229152354664 (Hartree) NormRD= 0.0000000000629 SCF= 35 Eeigen=-1522.2229152171581 (Hartree) NormRD= 0.0000000000628 SCF= 36 Eeigen=-1522.2229151988618 (Hartree) NormRD= 0.0000000000626 SCF= 37 Eeigen=-1522.2229151805745 (Hartree) NormRD= 0.0000000000625 SCF= 38 Eeigen=-1522.2229151623283 (Hartree) NormRD= 0.0000000000624 SCF= 39 Eeigen=-1522.2229151440936 (Hartree) NormRD= 0.0000000000622 SCF= 40 Eeigen=-1522.2229151258714 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -488.4976776574374 n= 2 l= 0 -63.5390242229722 n= 2 l= 1 -56.1033451324753 n= 3 l= 0 -8.6421157866599 n= 3 l= 1 -6.3140572334828 n= 3 l= 2 -2.3783153484444 n= 4 l= 0 -0.6911296901765 n= 4 l= 1 -0.2390905462374 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1522.2229151258714 Ekin = 2660.5364660782348 EHart = 1111.5368162184620 Exc = -88.9593308952109 Eec = -6287.9703380763622 Etot = Ekin + EHart + Exc + Eec Etot = -2604.8563866748764 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.68872585114847 l mu 0 1 0.35569629924753 l mu 0 2 1.58727103885198 l mu 0 3 3.29507820932895 l mu 0 4 5.32499470322670 l mu 1 0 -0.23670521987654 l mu 1 1 0.59987594375513 l mu 1 2 1.88813849646964 l mu 1 3 3.64253963860819 l mu 1 4 5.79078279472251 l mu 2 0 0.31792986312193 l mu 2 1 1.10480021119530 l mu 2 2 2.29489274083106 l mu 2 3 3.86226926070021 l mu 2 4 6.00458068610028 l mu 3 0 0.75504095814074 l mu 3 1 1.73105196731605 l mu 3 2 3.09071733529399 l mu 3 3 4.88201534922582 l mu 3 4 7.13237711552537 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5