*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 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 0.05000 pcc.ratio.origin 3.00000 <<< 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=-568.8641765265099 (Hartree) NormRD= 1.7736041060563 SCF= 2 Eeigen=-568.1782400049713 (Hartree) NormRD= 1.6350439728230 SCF= 3 Eeigen=-568.0628711387961 (Hartree) NormRD= 1.5901509772471 SCF= 4 Eeigen=-565.8526672366979 (Hartree) NormRD= 0.3600970032095 SCF= 5 Eeigen=-564.6734027521796 (Hartree) NormRD= 0.1494043773180 SCF= 6 Eeigen=-563.8981400907309 (Hartree) NormRD= 0.0311580134056 SCF= 7 Eeigen=-563.8145298732888 (Hartree) NormRD= 0.0069991479650 SCF= 8 Eeigen=-563.7201429743460 (Hartree) NormRD= 0.0015792438869 SCF= 9 Eeigen=-563.6977083591242 (Hartree) NormRD= 0.0003666253572 SCF= 10 Eeigen=-563.6842969324322 (Hartree) NormRD= 0.0000858673353 SCF= 11 Eeigen=-563.6799205741308 (Hartree) NormRD= 0.0000203631405 SCF= 12 Eeigen=-563.6778227950200 (Hartree) NormRD= 0.0000048595831 SCF= 13 Eeigen=-563.6770377772349 (Hartree) NormRD= 0.0000011669010 SCF= 14 Eeigen=-563.6766931011438 (Hartree) NormRD= 0.0000002813084 SCF= 15 Eeigen=-563.6765564917974 (Hartree) NormRD= 0.0000000680469 SCF= 16 Eeigen=-563.6764987193895 (Hartree) NormRD= 0.0000000165008 SCF= 17 Eeigen=-563.6764753466081 (Hartree) NormRD= 0.0000000040095 SCF= 18 Eeigen=-563.6764656654454 (Hartree) NormRD= 0.0000000009759 SCF= 19 Eeigen=-563.6764617480812 (Hartree) NormRD= 0.0000000002378 SCF= 20 Eeigen=-563.6764601970597 (Hartree) NormRD= 0.0000000000609 SCF= 21 Eeigen=-563.6764600450871 (Hartree) NormRD= 0.0000000000475 SCF= 22 Eeigen=-563.6764600371240 (Hartree) NormRD= 0.0000000000468 SCF= 23 Eeigen=-563.6764600360146 (Hartree) NormRD= 0.0000000000467 SCF= 24 Eeigen=-563.6764600349022 (Hartree) NormRD= 0.0000000000466 SCF= 25 Eeigen=-563.6764600337893 (Hartree) NormRD= 0.0000000000465 SCF= 26 Eeigen=-563.6764600326728 (Hartree) NormRD= 0.0000000000464 SCF= 27 Eeigen=-563.6764600315682 (Hartree) NormRD= 0.0000000000463 SCF= 28 Eeigen=-563.6764600304600 (Hartree) NormRD= 0.0000000000462 SCF= 29 Eeigen=-563.6764600293534 (Hartree) NormRD= 0.0000000000461 SCF= 30 Eeigen=-563.6764600282399 (Hartree) NormRD= 0.0000000000460 SCF= 31 Eeigen=-563.6764600271412 (Hartree) NormRD= 0.0000000000459 SCF= 32 Eeigen=-563.6764600260364 (Hartree) NormRD= 0.0000000000458 SCF= 33 Eeigen=-563.6764600249385 (Hartree) NormRD= 0.0000000000458 SCF= 34 Eeigen=-563.6764600238263 (Hartree) NormRD= 0.0000000000457 SCF= 35 Eeigen=-563.6764600227439 (Hartree) NormRD= 0.0000000000456 SCF= 36 Eeigen=-563.6764600216411 (Hartree) NormRD= 0.0000000000455 SCF= 37 Eeigen=-563.6764600205487 (Hartree) NormRD= 0.0000000000454 SCF= 38 Eeigen=-563.6764600194475 (Hartree) NormRD= 0.0000000000453 SCF= 39 Eeigen=-563.6764600183559 (Hartree) NormRD= 0.0000000000452 SCF= 40 Eeigen=-563.6764600172593 (Hartree) NormRD= 0.0000000000451 SCF= 41 Eeigen=-563.6764600161727 (Hartree) NormRD= 0.0000000000450 SCF= 42 Eeigen=-563.6764600150810 (Hartree) NormRD= 0.0000000000449 SCF= 43 Eeigen=-563.6764600139937 (Hartree) NormRD= 0.0000000000448 SCF= 44 Eeigen=-563.6764600129013 (Hartree) NormRD= 0.0000000000447 SCF= 45 Eeigen=-563.6764600118163 (Hartree) NormRD= 0.0000000000447 SCF= 46 Eeigen=-563.6764600107322 (Hartree) NormRD= 0.0000000000446 SCF= 47 Eeigen=-563.6764600096545 (Hartree) NormRD= 0.0000000000445 SCF= 48 Eeigen=-563.6764600085701 (Hartree) NormRD= 0.0000000000444 SCF= 49 Eeigen=-563.6764600074915 (Hartree) NormRD= 0.0000000000443 SCF= 50 Eeigen=-563.6764600064112 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.5438349044519 n= 2 l= 0 -22.0747750079937 n= 2 l= 1 -18.4766112135041 n= 3 l= 0 -2.5475271347581 n= 3 l= 1 -1.6041653445150 n= 3 l= 2 -0.1783374677633 n= 4 l= 0 -0.1622570802997 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -563.6764600064112 Ekin = 953.6503899101507 EHart = 397.6529948277835 Exc = -43.1691947491718 Eec = -2255.5056065166291 Etot = Ekin + EHart + Exc + Eec Etot = -947.3714165278667 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.54449133052449 l mu 0 1 -0.16311769955607 l mu 0 2 0.22357031855061 l mu 0 3 0.80575541446566 l mu 0 4 1.61916767530379 l mu 1 0 -1.59976731222612 l mu 1 1 -0.02212210072480 l mu 1 2 0.35104881379446 l mu 1 3 0.95848237912747 l mu 1 4 1.79033894408371 l mu 2 0 -0.17583935803622 l mu 2 1 0.17797913575672 l mu 2 2 0.60994722307635 l mu 2 3 1.25313219340870 l mu 2 4 2.10358365153328 l mu 3 0 0.31492141903326 l mu 3 1 0.77096043715223 l mu 3 2 1.39607149806058 l mu 3 3 2.19269636316037 l mu 3 4 3.16888074343982 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5