*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ag8.0 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 2.303 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 8.00000 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=-4460.6672239269801 (Hartree) NormRD=21612.3247064178468 SCF= 2 Eeigen=-3725.3298857778736 (Hartree) NormRD=20495.9261361743011 SCF= 3 Eeigen=-3650.0558696310022 (Hartree) NormRD=20441.2355265141377 SCF= 4 Eeigen=-3670.6003896882253 (Hartree) NormRD=6960.4177022528647 SCF= 5 Eeigen=-3373.0124896103316 (Hartree) NormRD=2132.2567324007737 SCF= 6 Eeigen=-3262.6652267788731 (Hartree) NormRD=720.3494901801997 SCF= 7 Eeigen=-3223.1270780490545 (Hartree) NormRD=247.2595719663449 SCF= 8 Eeigen=-3210.8724991887671 (Hartree) NormRD= 85.0036554661993 SCF= 9 Eeigen=-3205.3063246259217 (Hartree) NormRD= 29.3796940152824 SCF= 10 Eeigen=-3201.7866144890158 (Hartree) NormRD= 10.2138774233401 SCF= 11 Eeigen=-3199.5585534885854 (Hartree) NormRD= 3.5667788132553 SCF= 12 Eeigen=-3198.1759558970243 (Hartree) NormRD= 1.2497312934078 SCF= 13 Eeigen=-3197.3326407760642 (Hartree) NormRD= 0.4390304638359 SCF= 14 Eeigen=-3196.8262431532617 (Hartree) NormRD= 0.1545899632561 SCF= 15 Eeigen=-3196.5255775324677 (Hartree) NormRD= 0.0545099386174 SCF= 16 Eeigen=-3196.3482096477328 (Hartree) NormRD= 0.0192478879789 SCF= 17 Eeigen=-3196.2445233936774 (Hartree) NormRD= 0.0068044940654 SCF= 18 Eeigen=-3196.1840030402241 (Hartree) NormRD= 0.0024078934452 SCF= 19 Eeigen=-3196.1487994737295 (Hartree) NormRD= 0.0008527917628 SCF= 20 Eeigen=-3196.1283528289205 (Hartree) NormRD= 0.0003022446988 SCF= 21 Eeigen=-3196.1164940004455 (Hartree) NormRD= 0.0001071858718 SCF= 22 Eeigen=-3196.1096225806082 (Hartree) NormRD= 0.0000380310989 SCF= 23 Eeigen=-3196.1056444638589 (Hartree) NormRD= 0.0000134997944 SCF= 24 Eeigen=-3196.1033431979854 (Hartree) NormRD= 0.0000047937050 SCF= 25 Eeigen=-3196.1020130425272 (Hartree) NormRD= 0.0000017027236 SCF= 26 Eeigen=-3196.1012448770043 (Hartree) NormRD= 0.0000006049536 SCF= 27 Eeigen=-3196.1008017008367 (Hartree) NormRD= 0.0000002150097 SCF= 28 Eeigen=-3196.1007090984594 (Hartree) NormRD= 0.0000000764531 SCF= 29 Eeigen=-3196.1005303332536 (Hartree) NormRD= 0.0000000271688 SCF= 30 Eeigen=-3196.1002928444509 (Hartree) NormRD= 0.0000000096430 SCF= 31 Eeigen=-3196.1002764354189 (Hartree) NormRD= 0.0000000034307 SCF= 32 Eeigen=-3196.1002403914240 (Hartree) NormRD= 0.0000000012196 SCF= 33 Eeigen=-3196.1002248900295 (Hartree) NormRD= 0.0000000004337 SCF= 34 Eeigen=-3196.1002147966160 (Hartree) NormRD= 0.0000000001542 SCF= 35 Eeigen=-3196.1002123965591 (Hartree) NormRD= 0.0000000001049 SCF= 36 Eeigen=-3196.1002120943099 (Hartree) NormRD= 0.0000000000993 SCF= 37 Eeigen=-3196.1002120634976 (Hartree) NormRD= 0.0000000000988 SCF= 38 Eeigen=-3196.1002120525436 (Hartree) NormRD= 0.0000000000986 SCF= 39 Eeigen=-3196.1002120416006 (Hartree) NormRD= 0.0000000000984 SCF= 40 Eeigen=-3196.1002120306944 (Hartree) NormRD= 0.0000000000982 SCF= 41 Eeigen=-3196.1002120197727 (Hartree) NormRD= 0.0000000000980 SCF= 42 Eeigen=-3196.1002120088788 (Hartree) NormRD= 0.0000000000978 SCF= 43 Eeigen=-3196.1002119979985 (Hartree) NormRD= 0.0000000000976 SCF= 44 Eeigen=-3196.1002119870982 (Hartree) NormRD= 0.0000000000974 SCF= 45 Eeigen=-3196.1002119762475 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -928.6865284634123 n= 2 l= 0 -136.8220046434903 n= 2 l= 1 -122.9138906551762 n= 3 l= 0 -25.0506322920878 n= 3 l= 1 -20.5110791250336 n= 3 l= 2 -13.1604662919318 n= 4 l= 0 -3.4768175005869 n= 4 l= 1 -2.1586091061773 n= 4 l= 2 -0.2755021792042 n= 5 l= 0 -0.1670881474097 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3196.1002119762475 Ekin = 5523.1933918498944 EHart = 2163.6595924836420 Exc = -144.3916136560535 Eec = -12855.1561969793947 Etot = Ekin + EHart + Exc + Eec Etot = -5312.6948263019121 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.16643746042348 l mu 0 1 0.17474404259331 l mu 0 2 0.65775994932016 l mu 0 3 1.31780799823593 l mu 0 4 2.08062625779523 l mu 1 0 -2.15496346847008 l mu 1 1 -0.00818048363559 l mu 1 2 0.30139761935569 l mu 1 3 0.82108227812092 l mu 1 4 1.54335359688665 l mu 2 0 -0.27226260212606 l mu 2 1 0.17446268207564 l mu 2 2 0.56083094324067 l mu 2 3 1.14254165824601 l mu 2 4 1.91011986664955 l mu 3 0 0.30075250459186 l mu 3 1 0.69540885887647 l mu 3 2 1.19873292242063 l mu 3 3 1.80181867273306 l mu 3 4 2.54844708085654 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5