*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 87 max.ocupied.N 7 total.electron 87.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.565 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-20327.5181620480034 (Hartree) NormRD=347513.4656721756910 SCF= 2 Eeigen=-16739.7066280348336 (Hartree) NormRD=361731.0918302803766 SCF= 3 Eeigen=-15937.1175362312260 (Hartree) NormRD=332897.3856665461208 SCF= 4 Eeigen=-15946.8983543986033 (Hartree) NormRD=324229.0884919929085 SCF= 5 Eeigen=-16390.9039374849417 (Hartree) NormRD=151772.6372305466211 SCF= 6 Eeigen=-15846.0435406286597 (Hartree) NormRD=68263.2083741143433 SCF= 7 Eeigen=-15348.6990457737484 (Hartree) NormRD=32861.1901396889662 SCF= 8 Eeigen=-15152.9587957032472 (Hartree) NormRD=15493.4749560038672 SCF= 9 Eeigen=-15051.5856641840001 (Hartree) NormRD=7321.8643987951646 SCF= 10 Eeigen=-15004.3842727965384 (Hartree) NormRD=3468.7184276642547 SCF= 11 Eeigen=-14985.4338533484934 (Hartree) NormRD=1647.6055283558551 SCF= 12 Eeigen=-14979.7447704592669 (Hartree) NormRD=784.7175213401974 SCF= 13 Eeigen=-14979.5184407343022 (Hartree) NormRD=374.7577196420986 SCF= 14 Eeigen=-14981.0773582978254 (Hartree) NormRD=179.4415159316788 SCF= 15 Eeigen=-14982.8722414860931 (Hartree) NormRD= 86.1312328447200 SCF= 16 Eeigen=-14984.3626751046068 (Hartree) NormRD= 41.4353646207567 SCF= 17 Eeigen=-14985.4451043099089 (Hartree) NormRD= 19.9726371762145 SCF= 18 Eeigen=-14986.1734727525418 (Hartree) NormRD= 9.6442469274755 SCF= 19 Eeigen=-14986.6413762389129 (Hartree) NormRD= 4.6640507216871 SCF= 20 Eeigen=-14986.9317564859357 (Hartree) NormRD= 2.2588186651378 SCF= 21 Eeigen=-14987.1067406783786 (Hartree) NormRD= 1.0950975636848 SCF= 22 Eeigen=-14987.2099252496173 (Hartree) NormRD= 0.5314357868182 SCF= 23 Eeigen=-14987.2688331326735 (Hartree) NormRD= 0.2581147793966 SCF= 24 Eeigen=-14987.3013461413157 (Hartree) NormRD= 0.1254537170000 SCF= 25 Eeigen=-14987.3184982186795 (Hartree) NormRD= 0.0610123207982 SCF= 26 Eeigen=-14987.3269130774388 (Hartree) NormRD= 0.0296869942642 SCF= 27 Eeigen=-14987.3305489447885 (Hartree) NormRD= 0.0144509368262 SCF= 28 Eeigen=-14987.3316831237989 (Hartree) NormRD= 0.0070368473456 SCF= 29 Eeigen=-14987.3313314372008 (Hartree) NormRD= 0.0034274952635 SCF= 30 Eeigen=-14987.3306458750376 (Hartree) NormRD= 0.0016698367227 SCF= 31 Eeigen=-14987.3298778426761 (Hartree) NormRD= 0.0008136712411 SCF= 32 Eeigen=-14987.3291616976585 (Hartree) NormRD= 0.0003965374014 SCF= 33 Eeigen=-14987.3285536335825 (Hartree) NormRD= 0.0001932699961 SCF= 34 Eeigen=-14987.3280674279449 (Hartree) NormRD= 0.0000942056214 SCF= 35 Eeigen=-14987.3276957456073 (Hartree) NormRD= 0.0000459209386 SCF= 36 Eeigen=-14987.3274195889389 (Hartree) NormRD= 0.0000223849877 SCF= 37 Eeigen=-14987.3272198314480 (Hartree) NormRD= 0.0000109120771 SCF= 38 Eeigen=-14987.3270786856192 (Hartree) NormRD= 0.0000053193177 SCF= 39 Eeigen=-14987.3269811247592 (Hartree) NormRD= 0.0000025929671 SCF= 40 Eeigen=-14987.3269151648292 (Hartree) NormRD= 0.0000012639394 SCF= 41 Eeigen=-14987.3268716177972 (Hartree) NormRD= 0.0000006160840 SCF= 42 Eeigen=-14987.3268436466460 (Hartree) NormRD= 0.0000003002861 SCF= 43 Eeigen=-14987.3268262842412 (Hartree) NormRD= 0.0000001463556 SCF= 44 Eeigen=-14987.3268159968375 (Hartree) NormRD= 0.0000000713282 SCF= 45 Eeigen=-14987.3268103163045 (Hartree) NormRD= 0.0000000347607 SCF= 46 Eeigen=-14987.3268075517408 (Hartree) NormRD= 0.0000000169391 SCF= 47 Eeigen=-14987.3268065664670 (Hartree) NormRD= 0.0000000082540 SCF= 48 Eeigen=-14987.3268066112323 (Hartree) NormRD= 0.0000000040218 SCF= 49 Eeigen=-14987.3268072056671 (Hartree) NormRD= 0.0000000019595 SCF= 50 Eeigen=-14987.3268080488688 (Hartree) NormRD= 0.0000000009546 SCF= 51 Eeigen=-14987.3268089621633 (Hartree) NormRD= 0.0000000004651 SCF= 52 Eeigen=-14987.3268098032167 (Hartree) NormRD= 0.0000000002355 SCF= 53 Eeigen=-14987.3268101590911 (Hartree) NormRD= 0.0000000001766 SCF= 54 Eeigen=-14987.3268102380971 (Hartree) NormRD= 0.0000000001656 SCF= 55 Eeigen=-14987.3268102518341 (Hartree) NormRD= 0.0000000001638 SCF= 56 Eeigen=-14987.3268102543407 (Hartree) NormRD= 0.0000000001634 SCF= 57 Eeigen=-14987.3268102568163 (Hartree) NormRD= 0.0000000001631 SCF= 58 Eeigen=-14987.3268102592519 (Hartree) NormRD= 0.0000000001628 SCF= 59 Eeigen=-14987.3268102617258 (Hartree) NormRD= 0.0000000001625 SCF= 60 Eeigen=-14987.3268102641996 (Hartree) NormRD= 0.0000000001621 SCF= 61 Eeigen=-14987.3268102666625 (Hartree) NormRD= 0.0000000001618 SCF= 62 Eeigen=-14987.3268102695911 (Hartree) NormRD= 0.0000000001615 SCF= 63 Eeigen=-14987.3268102716393 (Hartree) NormRD= 0.0000000001611 SCF= 64 Eeigen=-14987.3268102740622 (Hartree) NormRD= 0.0000000001608 SCF= 65 Eeigen=-14987.3268102765396 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3633.2037252389691 n= 2 l= 0 -666.6645150271202 n= 2 l= 1 -575.8272485723717 n= 3 l= 0 -164.6029770168162 n= 3 l= 1 -138.5233268081000 n= 3 l= 2 -110.3302902197674 n= 4 l= 0 -39.7019260175019 n= 4 l= 1 -30.9915722559313 n= 4 l= 2 -20.4502993380765 n= 4 l= 3 -8.9514352662649 n= 5 l= 0 -7.9304868577923 n= 5 l= 1 -5.2978968060592 n= 5 l= 2 -2.1335938957436 n= 6 l= 0 -1.0118833017874 n= 6 l= 1 -0.4529802519065 n= 7 l= 0 -0.0757069267686 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14987.3268102765396 Ekin = 27176.9268424337461 EHart = 9189.6610889307158 Exc = -415.3810500937704 Eec = -59991.9908146040689 Etot = Ekin + EHart + Exc + Eec Etot = -24040.7839333333759 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.01077112358238 l mu 0 1 -0.07606981910368 l mu 0 2 0.11221332007904 l mu 0 3 0.40157239065997 l mu 0 4 0.80141574587772 l mu 1 0 -0.45153088477968 l mu 1 1 0.00009599824065 l mu 1 2 0.20354337207227 l mu 1 3 0.52009918230683 l mu 1 4 0.94210071712388 l mu 2 0 -2.12883384730419 l mu 2 1 0.00102736512279 l mu 2 2 0.13951869236819 l mu 2 3 0.38930707900709 l mu 2 4 0.74527390202333 l mu 3 0 0.11753140731734 l mu 3 1 0.26144877300432 l mu 3 2 0.44010972088811 l mu 3 3 0.73522732572343 l mu 3 4 1.13312784508450 l mu 4 0 0.21427247343536 l mu 4 1 0.47253371884244 l mu 4 2 0.80400682110093 l mu 4 3 1.21006435442788 l mu 4 4 1.69756781410919 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5