*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.140 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 0.05000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 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=-970.2828738337539 (Hartree) NormRD= 10.3106208906012 SCF= 2 Eeigen=-968.9085082877299 (Hartree) NormRD= 9.8745767031118 SCF= 3 Eeigen=-968.4647864556198 (Hartree) NormRD= 9.3840213825788 SCF= 4 Eeigen=-963.9780496751589 (Hartree) NormRD= 4.1786414764893 SCF= 5 Eeigen=-1009.8660391212470 (Hartree) NormRD= 8.0172169797535 SCF= 6 Eeigen=-981.2781627735193 (Hartree) NormRD= 1.4154540359092 SCF= 7 Eeigen=-965.2713781831960 (Hartree) NormRD= 0.1156980446333 SCF= 8 Eeigen=-961.1747208179107 (Hartree) NormRD= 0.0596664757422 SCF= 9 Eeigen=-960.5295819686438 (Hartree) NormRD= 0.0043592585002 SCF= 10 Eeigen=-960.5392263424511 (Hartree) NormRD= 0.0003190242629 SCF= 11 Eeigen=-960.4296985615966 (Hartree) NormRD= 0.0000589000711 SCF= 12 Eeigen=-960.5980843941367 (Hartree) NormRD= 0.0000711441025 SCF= 13 Eeigen=-960.4946726929401 (Hartree) NormRD= 0.0000014463812 SCF= 14 Eeigen=-960.5052637216846 (Hartree) NormRD= 0.0000003764456 SCF= 15 Eeigen=-960.5043770382939 (Hartree) NormRD= 0.0000001212618 SCF= 16 Eeigen=-960.5069991460109 (Hartree) NormRD= 0.0000000551955 SCF= 17 Eeigen=-960.5007307750149 (Hartree) NormRD= 0.0000001875710 SCF= 18 Eeigen=-960.5036194408469 (Hartree) NormRD= 0.0000000373724 SCF= 19 Eeigen=-960.5053055977447 (Hartree) NormRD= 0.0000000030642 SCF= 20 Eeigen=-960.5058460557477 (Hartree) NormRD= 0.0000000005266 SCF= 21 Eeigen=-960.5060269892645 (Hartree) NormRD= 0.0000000005680 SCF= 22 Eeigen=-960.5059694284124 (Hartree) NormRD= 0.0000000003100 SCF= 23 Eeigen=-960.5059523531307 (Hartree) NormRD= 0.0000000002365 SCF= 24 Eeigen=-960.5059485794366 (Hartree) NormRD= 0.0000000002195 SCF= 25 Eeigen=-960.5059477696063 (Hartree) NormRD= 0.0000000002158 SCF= 26 Eeigen=-960.5059475957961 (Hartree) NormRD= 0.0000000002150 SCF= 27 Eeigen=-960.5059474453319 (Hartree) NormRD= 0.0000000002143 SCF= 28 Eeigen=-960.5059472955058 (Hartree) NormRD= 0.0000000002136 SCF= 29 Eeigen=-960.5059471463186 (Hartree) NormRD= 0.0000000002129 SCF= 30 Eeigen=-960.5059469977646 (Hartree) NormRD= 0.0000000002122 SCF= 31 Eeigen=-960.5059468498428 (Hartree) NormRD= 0.0000000002115 SCF= 32 Eeigen=-960.5059467025516 (Hartree) NormRD= 0.0000000002109 SCF= 33 Eeigen=-960.5059465558916 (Hartree) NormRD= 0.0000000002102 SCF= 34 Eeigen=-960.5059464098520 (Hartree) NormRD= 0.0000000002095 SCF= 35 Eeigen=-960.5059462644385 (Hartree) NormRD= 0.0000000002088 SCF= 36 Eeigen=-960.5059461196488 (Hartree) NormRD= 0.0000000002082 SCF= 37 Eeigen=-960.5059459754760 (Hartree) NormRD= 0.0000000002075 SCF= 38 Eeigen=-960.5059458319161 (Hartree) NormRD= 0.0000000002068 SCF= 39 Eeigen=-960.5059456889709 (Hartree) NormRD= 0.0000000002062 SCF= 40 Eeigen=-960.5059455466460 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -324.8122445348413 n= 2 l= 0 -39.1820508028125 n= 2 l= 1 -33.8943649383239 n= 3 l= 0 -4.3699986631846 n= 3 l= 1 -2.8301696985081 n= 3 l= 2 -0.3356348942134 n= 4 l= 0 -0.2047178380285 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -960.5059455466460 Ekin = 1676.1695333541513 EHart = 713.7985031545198 Exc = -64.7491712622312 Eec = -3978.5328592080882 Etot = Ekin + EHart + Exc + Eec Etot = -1653.3139939616483 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20397568915989 l mu 0 1 0.29189476632139 l mu 0 2 1.03310922527794 l mu 0 3 2.04241064833405 l mu 0 4 3.24264261399699 l mu 1 0 -2.82423900622079 l mu 1 1 -0.00241649269238 l mu 1 2 0.46407816103379 l mu 1 3 1.24615663647540 l mu 1 4 2.32902732036201 l mu 2 0 -0.32656618474475 l mu 2 1 0.25937771135201 l mu 2 2 0.83768376388762 l mu 2 3 1.72440938060644 l mu 2 4 2.91802517769817 l mu 3 0 0.46276673212681 l mu 3 1 1.09795603385227 l mu 3 2 1.95813235848243 l mu 3 3 3.04418079232887 l mu 3 4 4.36355892146774 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5