*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn4.5 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 1.872 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 4.50000 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=-1051.8191057808551 (Hartree) NormRD= 11.2073175908355 SCF= 2 Eeigen=-1045.9853056461204 (Hartree) NormRD= 12.7420024220098 SCF= 3 Eeigen=-1045.9605945202777 (Hartree) NormRD= 12.7149119102869 SCF= 4 Eeigen=-1034.5112481751098 (Hartree) NormRD= 3.3721355537262 SCF= 5 Eeigen=-1038.3660246307541 (Hartree) NormRD= 0.4983359772899 SCF= 6 Eeigen=-1029.6785214365102 (Hartree) NormRD= 0.2158170466802 SCF= 7 Eeigen=-1041.2777983665264 (Hartree) NormRD= 0.3832313605713 SCF= 8 Eeigen=-1035.3548823007097 (Hartree) NormRD= 0.0130673665920 SCF= 9 Eeigen=-1034.2012783300795 (Hartree) NormRD= 0.0008664966334 SCF= 10 Eeigen=-1034.0577951695338 (Hartree) NormRD= 0.0004186062410 SCF= 11 Eeigen=-1034.0285277147630 (Hartree) NormRD= 0.0000849899456 SCF= 12 Eeigen=-1034.0254014492677 (Hartree) NormRD= 0.0000083902873 SCF= 13 Eeigen=-1034.0116229402149 (Hartree) NormRD= 0.0000010230245 SCF= 14 Eeigen=-1034.0269012848478 (Hartree) NormRD= 0.0000008033260 SCF= 15 Eeigen=-1034.0038991264050 (Hartree) NormRD= 0.0000015659089 SCF= 16 Eeigen=-1034.0152915821041 (Hartree) NormRD= 0.0000000554507 SCF= 17 Eeigen=-1034.0174840717846 (Hartree) NormRD= 0.0000000021438 SCF= 18 Eeigen=-1034.0176367425361 (Hartree) NormRD= 0.0000000012538 SCF= 19 Eeigen=-1034.0172717127211 (Hartree) NormRD= 0.0000000003450 SCF= 20 Eeigen=-1034.0175336828354 (Hartree) NormRD= 0.0000000002617 SCF= 21 Eeigen=-1034.0173877993304 (Hartree) NormRD= 0.0000000000164 SCF= 22 Eeigen=-1034.0173807763554 (Hartree) NormRD= 0.0000000000125 SCF= 23 Eeigen=-1034.0173806849868 (Hartree) NormRD= 0.0000000000124 SCF= 24 Eeigen=-1034.0173805953561 (Hartree) NormRD= 0.0000000000124 SCF= 25 Eeigen=-1034.0173805060210 (Hartree) NormRD= 0.0000000000123 SCF= 26 Eeigen=-1034.0173804169776 (Hartree) NormRD= 0.0000000000123 SCF= 27 Eeigen=-1034.0173803282148 (Hartree) NormRD= 0.0000000000122 SCF= 28 Eeigen=-1034.0173802397630 (Hartree) NormRD= 0.0000000000122 SCF= 29 Eeigen=-1034.0173801515932 (Hartree) NormRD= 0.0000000000121 SCF= 30 Eeigen=-1034.0173800636953 (Hartree) NormRD= 0.0000000000121 SCF= 31 Eeigen=-1034.0173799760953 (Hartree) NormRD= 0.0000000000120 SCF= 32 Eeigen=-1034.0173798887802 (Hartree) NormRD= 0.0000000000120 SCF= 33 Eeigen=-1034.0173798017477 (Hartree) NormRD= 0.0000000000120 SCF= 34 Eeigen=-1034.0173797149939 (Hartree) NormRD= 0.0000000000119 SCF= 35 Eeigen=-1034.0173796285278 (Hartree) NormRD= 0.0000000000119 SCF= 36 Eeigen=-1034.0173795423459 (Hartree) NormRD= 0.0000000000118 SCF= 37 Eeigen=-1034.0173794564441 (Hartree) NormRD= 0.0000000000118 SCF= 38 Eeigen=-1034.0173793708243 (Hartree) NormRD= 0.0000000000117 SCF= 39 Eeigen=-1034.0173792854753 (Hartree) NormRD= 0.0000000000117 SCF= 40 Eeigen=-1034.0173792004073 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -349.2636878515309 n= 2 l= 0 -42.3968906395800 n= 2 l= 1 -36.7920641465381 n= 3 l= 0 -4.6179206651712 n= 3 l= 1 -2.9648031093592 n= 3 l= 2 -0.2714483233082 n= 4 l= 0 -0.1023470596890 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1034.0173792004073 Ekin = 1821.8931647718730 EHart = 782.6803681926714 Exc = -68.9621095812750 Eec = -4329.9473340087497 Etot = Ekin + EHart + Exc + Eec Etot = -1794.3359106254804 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.10125075273831 l mu 0 1 0.97738271672040 l mu 0 2 2.60405190137236 l mu 0 3 4.51004174574337 l mu 0 4 6.81285634902994 l mu 1 0 -2.95837571205199 l mu 1 1 0.17618694794272 l mu 1 2 1.29673213175309 l mu 1 3 3.11322369824189 l mu 1 4 5.55322328840807 l mu 2 0 -0.26164066935254 l mu 2 1 0.65753134554735 l mu 2 2 2.01718489151639 l mu 2 3 4.07734200684006 l mu 2 4 6.79245456199752 l mu 3 0 1.00737460669124 l mu 3 1 2.33799598711033 l mu 3 2 4.11845775735640 l mu 3 3 6.38807898861391 l mu 3 4 9.18796277230458 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5