*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ag7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 47 max.ocupied.N 5 total.electron 47.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 0.01000 pcc.ratio.origin 6.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4460.6581763496188 (Hartree) NormRD=21619.5245732669646 SCF= 2 Eeigen=-3725.3149948910191 (Hartree) NormRD=20497.2208736887515 SCF= 3 Eeigen=-3650.0597980594985 (Hartree) NormRD=20445.3298504400336 SCF= 4 Eeigen=-3671.1082147528073 (Hartree) NormRD=6961.2633397290901 SCF= 5 Eeigen=-3372.6437251802467 (Hartree) NormRD=2133.1800262772763 SCF= 6 Eeigen=-3262.6129432918669 (Hartree) NormRD=720.4075355830707 SCF= 7 Eeigen=-3223.1217108793389 (Hartree) NormRD=247.2815419928197 SCF= 8 Eeigen=-3210.8646534977534 (Hartree) NormRD= 85.0117363150388 SCF= 9 Eeigen=-3205.2845856286754 (Hartree) NormRD= 29.3834919133615 SCF= 10 Eeigen=-3201.7434492626630 (Hartree) NormRD= 10.2156243077264 SCF= 11 Eeigen=-3199.4907170097686 (Hartree) NormRD= 3.5675619397823 SCF= 12 Eeigen=-3198.0859429460697 (Hartree) NormRD= 1.2500589287430 SCF= 13 Eeigen=-3197.2251058300667 (Hartree) NormRD= 0.4392303412904 SCF= 14 Eeigen=-3196.7060931797869 (Hartree) NormRD= 0.1546267683303 SCF= 15 Eeigen=-3196.3966383071934 (Hartree) NormRD= 0.0545261646959 SCF= 16 Eeigen=-3196.2136514247236 (Hartree) NormRD= 0.0192542661503 SCF= 17 Eeigen=-3196.1061182312160 (Hartree) NormRD= 0.0068074316506 SCF= 18 Eeigen=-3196.0427361494685 (Hartree) NormRD= 0.0024089882480 SCF= 19 Eeigen=-3196.0058681956798 (Hartree) NormRD= 0.0008531929645 SCF= 20 Eeigen=-3195.9843448976212 (Hartree) NormRD= 0.0003023904414 SCF= 21 Eeigen=-3195.9718165792065 (Hartree) NormRD= 0.0001072383793 SCF= 22 Eeigen=-3195.9645258647670 (Hartree) NormRD= 0.0000380499195 SCF= 23 Eeigen=-3195.9602861084040 (Hartree) NormRD= 0.0000135065033 SCF= 24 Eeigen=-3195.9578221352381 (Hartree) NormRD= 0.0000047960843 SCF= 25 Eeigen=-3195.9563910080105 (Hartree) NormRD= 0.0000017035634 SCF= 26 Eeigen=-3195.9555603147110 (Hartree) NormRD= 0.0000006052485 SCF= 27 Eeigen=-3195.9550784837415 (Hartree) NormRD= 0.0000002151167 SCF= 28 Eeigen=-3195.9549564059280 (Hartree) NormRD= 0.0000000764921 SCF= 29 Eeigen=-3195.9546067653096 (Hartree) NormRD= 0.0000000271521 SCF= 30 Eeigen=-3195.9545533257742 (Hartree) NormRD= 0.0000000096570 SCF= 31 Eeigen=-3195.9544902798125 (Hartree) NormRD= 0.0000000034327 SCF= 32 Eeigen=-3195.9544602186729 (Hartree) NormRD= 0.0000000012205 SCF= 33 Eeigen=-3195.9544414526526 (Hartree) NormRD= 0.0000000004339 SCF= 34 Eeigen=-3195.9544309139656 (Hartree) NormRD= 0.0000000001543 SCF= 35 Eeigen=-3195.9544282597053 (Hartree) NormRD= 0.0000000001049 SCF= 36 Eeigen=-3195.9544279264296 (Hartree) NormRD= 0.0000000000994 SCF= 37 Eeigen=-3195.9544278924650 (Hartree) NormRD= 0.0000000000988 SCF= 38 Eeigen=-3195.9544278803987 (Hartree) NormRD= 0.0000000000986 SCF= 39 Eeigen=-3195.9544278683547 (Hartree) NormRD= 0.0000000000984 SCF= 40 Eeigen=-3195.9544278563299 (Hartree) NormRD= 0.0000000000982 SCF= 41 Eeigen=-3195.9544278443227 (Hartree) NormRD= 0.0000000000980 SCF= 42 Eeigen=-3195.9544278323056 (Hartree) NormRD= 0.0000000000978 SCF= 43 Eeigen=-3195.9544278203248 (Hartree) NormRD= 0.0000000000976 SCF= 44 Eeigen=-3195.9544278083572 (Hartree) NormRD= 0.0000000000974 SCF= 45 Eeigen=-3195.9544277963751 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -928.6807318950134 n= 2 l= 0 -136.8185490780624 n= 2 l= 1 -122.9105709607928 n= 3 l= 0 -25.0476961674498 n= 3 l= 1 -20.5079506488599 n= 3 l= 2 -13.1576703574809 n= 4 l= 0 -3.4739416721011 n= 4 l= 1 -2.1556637208856 n= 4 l= 2 -0.2727222506415 n= 5 l= 0 -0.1635521066678 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3195.9544277963751 Ekin = 5523.2177685813749 EHart = 2163.7808795140759 Exc = -144.3943953762042 Eec = -12855.2737669575636 Etot = Ekin + EHart + Exc + Eec Etot = -5312.6695142383169 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.16288564193146 l mu 0 1 0.21946523391448 l mu 0 2 0.78050595502161 l mu 0 3 1.52694653447502 l mu 0 4 2.36035351220274 l mu 1 0 -2.15203565770069 l mu 1 1 0.00081159336584 l mu 1 2 0.36149113823363 l mu 1 3 0.96602772176816 l mu 1 4 1.80127771803300 l mu 2 0 -0.26949668591684 l mu 2 1 0.20327245597976 l mu 2 2 0.65188163165777 l mu 2 3 1.32298681005928 l mu 2 4 2.20623441915042 l mu 3 0 0.34088835892956 l mu 3 1 0.78458505526157 l mu 3 2 1.34230878597700 l mu 3 3 2.01875108926029 l mu 3 4 2.87661862940551 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5