*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ag5.5 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 2.015 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 5.50000 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=-4460.6164791663723 (Hartree) NormRD=21619.2320153596593 SCF= 2 Eeigen=-3725.2458815768059 (Hartree) NormRD=20498.8134826365640 SCF= 3 Eeigen=-3649.9511126204343 (Hartree) NormRD=20444.4620048873621 SCF= 4 Eeigen=-3670.8441036963682 (Hartree) NormRD=6960.1841290488837 SCF= 5 Eeigen=-3372.4030954010773 (Hartree) NormRD=2133.5497219425424 SCF= 6 Eeigen=-3262.5469399781064 (Hartree) NormRD=720.3011440357436 SCF= 7 Eeigen=-3223.0405604704474 (Hartree) NormRD=247.2569832982987 SCF= 8 Eeigen=-3210.6231507507105 (Hartree) NormRD= 85.0157064255832 SCF= 9 Eeigen=-3204.7097553098556 (Hartree) NormRD= 29.3927389538203 SCF= 10 Eeigen=-3200.8041810672025 (Hartree) NormRD= 10.2221106757542 SCF= 11 Eeigen=-3198.2466877660049 (Hartree) NormRD= 3.5708828693301 SCF= 12 Eeigen=-3196.6202797986643 (Hartree) NormRD= 1.2516454002863 SCF= 13 Eeigen=-3195.6073555928824 (Hartree) NormRD= 0.4398186135830 SCF= 14 Eeigen=-3194.9861757951812 (Hartree) NormRD= 0.1548645312702 SCF= 15 Eeigen=-3194.6096524933155 (Hartree) NormRD= 0.0546203872998 SCF= 16 Eeigen=-3194.3831919414897 (Hartree) NormRD= 0.0192916094266 SCF= 17 Eeigen=-3194.2471537296678 (Hartree) NormRD= 0.0068212564849 SCF= 18 Eeigen=-3194.1663026422016 (Hartree) NormRD= 0.0024142303990 SCF= 19 Eeigen=-3194.1180816171059 (Hartree) NormRD= 0.0008551651293 SCF= 20 Eeigen=-3194.0895179406202 (Hartree) NormRD= 0.0003031246664 SCF= 21 Eeigen=-3194.0725655139877 (Hartree) NormRD= 0.0001075094615 SCF= 22 Eeigen=-3194.0625195172488 (Hartree) NormRD= 0.0000381488174 SCF= 23 Eeigen=-3194.0564795824389 (Hartree) NormRD= 0.0000135423713 SCF= 24 Eeigen=-3194.0529674844079 (Hartree) NormRD= 0.0000048090439 SCF= 25 Eeigen=-3194.0508778966860 (Hartree) NormRD= 0.0000017081780 SCF= 26 Eeigen=-3194.0496457745026 (Hartree) NormRD= 0.0000006068917 SCF= 27 Eeigen=-3194.0489154945067 (Hartree) NormRD= 0.0000002156951 SCF= 28 Eeigen=-3194.0485711017268 (Hartree) NormRD= 0.0000000766710 SCF= 29 Eeigen=-3194.0483052350301 (Hartree) NormRD= 0.0000000272462 SCF= 30 Eeigen=-3194.0481591034400 (Hartree) NormRD= 0.0000000096846 SCF= 31 Eeigen=-3194.0480713723905 (Hartree) NormRD= 0.0000000034435 SCF= 32 Eeigen=-3194.0479301216442 (Hartree) NormRD= 0.0000000012206 SCF= 33 Eeigen=-3194.0479127324361 (Hartree) NormRD= 0.0000000004344 SCF= 34 Eeigen=-3194.0478900957182 (Hartree) NormRD= 0.0000000001544 SCF= 35 Eeigen=-3194.0478850068776 (Hartree) NormRD= 0.0000000001050 SCF= 36 Eeigen=-3194.0478843492383 (Hartree) NormRD= 0.0000000000994 SCF= 37 Eeigen=-3194.0478842819657 (Hartree) NormRD= 0.0000000000989 SCF= 38 Eeigen=-3194.0478842581574 (Hartree) NormRD= 0.0000000000987 SCF= 39 Eeigen=-3194.0478842343905 (Hartree) NormRD= 0.0000000000985 SCF= 40 Eeigen=-3194.0478842106222 (Hartree) NormRD= 0.0000000000983 SCF= 41 Eeigen=-3194.0478841868994 (Hartree) NormRD= 0.0000000000981 SCF= 42 Eeigen=-3194.0478841631807 (Hartree) NormRD= 0.0000000000979 SCF= 43 Eeigen=-3194.0478841394829 (Hartree) NormRD= 0.0000000000977 SCF= 44 Eeigen=-3194.0478841158156 (Hartree) NormRD= 0.0000000000975 SCF= 45 Eeigen=-3194.0478840921828 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -928.6266727886616 n= 2 l= 0 -136.7755660441472 n= 2 l= 1 -122.8681963873496 n= 3 l= 0 -25.0072898544841 n= 3 l= 1 -20.4666591153237 n= 3 l= 2 -13.1179038018255 n= 4 l= 0 -3.4347925711484 n= 4 l= 1 -2.1165635981409 n= 4 l= 2 -0.2361498848098 n= 5 l= 0 -0.1101901040625 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3194.0478840921828 Ekin = 5523.4990394703409 EHart = 2165.5525421438056 Exc = -144.4436287635146 Eec = -12857.1278592628223 Etot = Ekin + EHart + Exc + Eec Etot = -5312.5199064121907 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.10930459952710 l mu 0 1 0.62687879823780 l mu 0 2 1.70310003967025 l mu 0 3 2.86777066814336 l mu 0 4 4.35486920937014 l mu 1 0 -2.11302588020257 l mu 1 1 0.10050727507940 l mu 1 2 0.87562369239033 l mu 1 3 2.12770158864352 l mu 1 4 3.79945791323343 l mu 2 0 -0.23297486679408 l mu 2 1 0.44735896193713 l mu 2 2 1.36886233726700 l mu 2 3 2.70786675124013 l mu 2 4 4.44591178517603 l mu 3 0 0.62519904942692 l mu 3 1 1.36577367610985 l mu 3 2 2.29614697815765 l mu 3 3 3.59593579857996 l mu 3 4 5.33000644066511 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5