*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn7.0 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 2.197 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 0.70000 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 7.00000 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=-1051.8194993907664 (Hartree) NormRD= 11.0874416941492 SCF= 2 Eeigen=-1046.0003109169013 (Hartree) NormRD= 12.6177806724905 SCF= 3 Eeigen=-1045.9797545653744 (Hartree) NormRD= 12.5909326713844 SCF= 4 Eeigen=-1036.3816005033220 (Hartree) NormRD= 3.3359673940819 SCF= 5 Eeigen=-1041.0481089251762 (Hartree) NormRD= 0.5014283089333 SCF= 6 Eeigen=-1032.2349190324303 (Hartree) NormRD= 0.2452349478632 SCF= 7 Eeigen=-1045.4394718071842 (Hartree) NormRD= 0.4810694138027 SCF= 8 Eeigen=-1038.9694212323082 (Hartree) NormRD= 0.0257628377973 SCF= 9 Eeigen=-1037.3046646984405 (Hartree) NormRD= 0.0011123134532 SCF= 10 Eeigen=-1037.0623023454398 (Hartree) NormRD= 0.0004960164117 SCF= 11 Eeigen=-1037.0138775943130 (Hartree) NormRD= 0.0001364687591 SCF= 12 Eeigen=-1037.0320643212940 (Hartree) NormRD= 0.0000165783411 SCF= 13 Eeigen=-1036.9920070789840 (Hartree) NormRD= 0.0000057239337 SCF= 14 Eeigen=-1037.0512840473796 (Hartree) NormRD= 0.0000104033864 SCF= 15 Eeigen=-1037.0196672790184 (Hartree) NormRD= 0.0000001885318 SCF= 16 Eeigen=-1037.0160957060903 (Hartree) NormRD= 0.0000000343196 SCF= 17 Eeigen=-1037.0166904100281 (Hartree) NormRD= 0.0000000197556 SCF= 18 Eeigen=-1037.0146923751238 (Hartree) NormRD= 0.0000000117475 SCF= 19 Eeigen=-1037.0174696712211 (Hartree) NormRD= 0.0000000217344 SCF= 20 Eeigen=-1037.0160655829186 (Hartree) NormRD= 0.0000000004231 SCF= 21 Eeigen=-1037.0159000624624 (Hartree) NormRD= 0.0000000000450 SCF= 22 Eeigen=-1037.0158944013197 (Hartree) NormRD= 0.0000000000733 SCF= 23 Eeigen=-1037.0158927945909 (Hartree) NormRD= 0.0000000000713 SCF= 24 Eeigen=-1037.0158924633554 (Hartree) NormRD= 0.0000000000709 SCF= 25 Eeigen=-1037.0158921332675 (Hartree) NormRD= 0.0000000000705 SCF= 26 Eeigen=-1037.0158918043287 (Hartree) NormRD= 0.0000000000701 SCF= 27 Eeigen=-1037.0158914765295 (Hartree) NormRD= 0.0000000000697 SCF= 28 Eeigen=-1037.0158911498702 (Hartree) NormRD= 0.0000000000693 SCF= 29 Eeigen=-1037.0158908243477 (Hartree) NormRD= 0.0000000000689 SCF= 30 Eeigen=-1037.0158904999491 (Hartree) NormRD= 0.0000000000686 SCF= 31 Eeigen=-1037.0158901766772 (Hartree) NormRD= 0.0000000000682 SCF= 32 Eeigen=-1037.0158898545321 (Hartree) NormRD= 0.0000000000678 SCF= 33 Eeigen=-1037.0158895335092 (Hartree) NormRD= 0.0000000000674 SCF= 34 Eeigen=-1037.0158892135892 (Hartree) NormRD= 0.0000000000670 SCF= 35 Eeigen=-1037.0158888947853 (Hartree) NormRD= 0.0000000000667 SCF= 36 Eeigen=-1037.0158885770838 (Hartree) NormRD= 0.0000000000663 SCF= 37 Eeigen=-1037.0158882604992 (Hartree) NormRD= 0.0000000000659 SCF= 38 Eeigen=-1037.0158879449912 (Hartree) NormRD= 0.0000000000656 SCF= 39 Eeigen=-1037.0158876305914 (Hartree) NormRD= 0.0000000000652 SCF= 40 Eeigen=-1037.0158873172786 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -349.3753576506366 n= 2 l= 0 -42.4967922042857 n= 2 l= 1 -36.8919867822734 n= 3 l= 0 -4.7167510928322 n= 3 l= 1 -3.0637060789305 n= 3 l= 2 -0.3664284631671 n= 4 l= 0 -0.2198218114374 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1037.0158873172786 Ekin = 1821.2373860849291 EHart = 779.8380540488588 Exc = -68.8534401962098 Eec = -4326.7460179330774 Etot = Ekin + EHart + Exc + Eec Etot = -1794.5240179954992 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21912611540332 l mu 0 1 0.21680463479078 l mu 0 2 0.83369124872739 l mu 0 3 1.69481340702880 l mu 0 4 2.74657454066498 l mu 1 0 -3.05731573766614 l mu 1 1 -0.01624342099624 l mu 1 2 0.37125900785525 l mu 1 3 1.02338655233618 l mu 1 4 1.93430886448241 l mu 2 0 -0.35641643810217 l mu 2 1 0.21917734040486 l mu 2 2 0.70083291435121 l mu 2 3 1.44025897575735 l mu 2 4 2.43657643467400 l mu 3 0 0.40253940265523 l mu 3 1 0.95271286678295 l mu 3 2 1.70046215376211 l mu 3 3 2.64338697854035 l mu 3 4 3.78397514692956 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5