*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.251 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 0.70000 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 3.40000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1051.8219241213881 (Hartree) NormRD= 11.0801065775941 SCF= 2 Eeigen=-1046.0055148323056 (Hartree) NormRD= 12.6136583783863 SCF= 3 Eeigen=-1045.9850743698125 (Hartree) NormRD= 12.5868269773894 SCF= 4 Eeigen=-1036.4437689099648 (Hartree) NormRD= 3.3322903959575 SCF= 5 Eeigen=-1041.1642784220751 (Hartree) NormRD= 0.5013117977461 SCF= 6 Eeigen=-1032.3410398882138 (Hartree) NormRD= 0.2460253672509 SCF= 7 Eeigen=-1045.6107306799158 (Hartree) NormRD= 0.4834307537845 SCF= 8 Eeigen=-1039.1162633945255 (Hartree) NormRD= 0.0261200112967 SCF= 9 Eeigen=-1037.4355487474998 (Hartree) NormRD= 0.0011193461102 SCF= 10 Eeigen=-1037.1898922272965 (Hartree) NormRD= 0.0004976167038 SCF= 11 Eeigen=-1037.1412525259698 (Hartree) NormRD= 0.0001376629218 SCF= 12 Eeigen=-1037.1600780084341 (Hartree) NormRD= 0.0000167617866 SCF= 13 Eeigen=-1037.1201862863315 (Hartree) NormRD= 0.0000057656221 SCF= 14 Eeigen=-1037.1798312753294 (Hartree) NormRD= 0.0000104608207 SCF= 15 Eeigen=-1037.1480216697103 (Hartree) NormRD= 0.0000001838245 SCF= 16 Eeigen=-1037.1445526940765 (Hartree) NormRD= 0.0000000344325 SCF= 17 Eeigen=-1037.1450982636629 (Hartree) NormRD= 0.0000000193252 SCF= 18 Eeigen=-1037.1432845867682 (Hartree) NormRD= 0.0000000099643 SCF= 19 Eeigen=-1037.1458142371623 (Hartree) NormRD= 0.0000000190754 SCF= 20 Eeigen=-1037.1444970499622 (Hartree) NormRD= 0.0000000004302 SCF= 21 Eeigen=-1037.1443115360571 (Hartree) NormRD= 0.0000000000420 SCF= 22 Eeigen=-1037.1443023360530 (Hartree) NormRD= 0.0000000000313 SCF= 23 Eeigen=-1037.1443020995503 (Hartree) NormRD= 0.0000000000310 SCF= 24 Eeigen=-1037.1443020471895 (Hartree) NormRD= 0.0000000000309 SCF= 25 Eeigen=-1037.1443019950216 (Hartree) NormRD= 0.0000000000309 SCF= 26 Eeigen=-1037.1443019430492 (Hartree) NormRD= 0.0000000000308 SCF= 27 Eeigen=-1037.1443018912707 (Hartree) NormRD= 0.0000000000307 SCF= 28 Eeigen=-1037.1443018396840 (Hartree) NormRD= 0.0000000000307 SCF= 29 Eeigen=-1037.1443017882900 (Hartree) NormRD= 0.0000000000306 SCF= 30 Eeigen=-1037.1443017370875 (Hartree) NormRD= 0.0000000000305 SCF= 31 Eeigen=-1037.1443016860699 (Hartree) NormRD= 0.0000000000304 SCF= 32 Eeigen=-1037.1443016352505 (Hartree) NormRD= 0.0000000000304 SCF= 33 Eeigen=-1037.1443015846121 (Hartree) NormRD= 0.0000000000303 SCF= 34 Eeigen=-1037.1443015341661 (Hartree) NormRD= 0.0000000000302 SCF= 35 Eeigen=-1037.1443014839072 (Hartree) NormRD= 0.0000000000302 SCF= 36 Eeigen=-1037.1443014338377 (Hartree) NormRD= 0.0000000000301 SCF= 37 Eeigen=-1037.1443013839498 (Hartree) NormRD= 0.0000000000300 SCF= 38 Eeigen=-1037.1443013342507 (Hartree) NormRD= 0.0000000000299 SCF= 39 Eeigen=-1037.1443012847358 (Hartree) NormRD= 0.0000000000299 SCF= 40 Eeigen=-1037.1443012354057 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -349.3810572001228 n= 2 l= 0 -42.5011118802380 n= 2 l= 1 -36.8962620648078 n= 3 l= 0 -4.7209552025762 n= 3 l= 1 -3.0679747472879 n= 3 l= 2 -0.3704936212676 n= 4 l= 0 -0.2238477921410 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1037.1443012354057 Ekin = 1821.2138392995769 EHart = 779.7202635084421 Exc = -68.8495349639503 Eec = -4326.6205019852059 Etot = Ekin + EHart + Exc + Eec Etot = -1794.5359341411372 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22316393731605 l mu 0 1 0.16881846089717 l mu 0 2 0.69319213839017 l mu 0 3 1.43663955080140 l mu 0 4 2.36063513027892 l mu 1 0 -3.06163255209790 l mu 1 1 -0.02548073665975 l mu 1 2 0.30619305625312 l mu 1 3 0.86234974554813 l mu 1 4 1.64329176661031 l mu 2 0 -0.36048187297980 l mu 2 1 0.18769991142406 l mu 2 2 0.59901881502954 l mu 2 3 1.23235033063911 l mu 2 4 2.08605228470137 l mu 3 0 0.35086241468107 l mu 3 1 0.82913148656269 l mu 3 2 1.48166551729888 l mu 3 3 2.30503513697861 l mu 3 4 3.30012979807606 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5