*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ag6.5 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 2.140 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 6.50000 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=-4460.6385569021631 (Hartree) NormRD=21613.7771213947854 SCF= 2 Eeigen=-3725.2823622082165 (Hartree) NormRD=20496.5555162810015 SCF= 3 Eeigen=-3649.9904713519904 (Hartree) NormRD=20442.1445545938768 SCF= 4 Eeigen=-3670.6124180204488 (Hartree) NormRD=6959.7769101028389 SCF= 5 Eeigen=-3372.7464496782027 (Hartree) NormRD=2132.8135372348870 SCF= 6 Eeigen=-3262.6033382470719 (Hartree) NormRD=720.3025413269393 SCF= 7 Eeigen=-3223.0823920106491 (Hartree) NormRD=247.2463251423463 SCF= 8 Eeigen=-3210.8087971335317 (Hartree) NormRD= 85.0022421568760 SCF= 9 Eeigen=-3205.1669704868200 (Hartree) NormRD= 29.3821927555171 SCF= 10 Eeigen=-3201.5282875898492 (Hartree) NormRD= 10.2163028685134 SCF= 11 Eeigen=-3199.1792689397630 (Hartree) NormRD= 3.5682379816354 SCF= 12 Eeigen=-3197.6975250515702 (Hartree) NormRD= 1.2505453151088 SCF= 13 Eeigen=-3196.7818098183657 (Hartree) NormRD= 0.4393755239149 SCF= 14 Eeigen=-3196.2245998546887 (Hartree) NormRD= 0.1546917378960 SCF= 15 Eeigen=-3195.8894018149167 (Hartree) NormRD= 0.0545539431352 SCF= 16 Eeigen=-3195.6889357118389 (Hartree) NormRD= 0.0192655702774 SCF= 17 Eeigen=-3195.5702658952937 (Hartree) NormRD= 0.0068114123062 SCF= 18 Eeigen=-3195.4999321494201 (Hartree) NormRD= 0.0024105550338 SCF= 19 Eeigen=-3195.4585750896526 (Hartree) NormRD= 0.0008537986408 SCF= 20 Eeigen=-3195.4342071894384 (Hartree) NormRD= 0.0003026206726 SCF= 21 Eeigen=-3195.4198843294603 (Hartree) NormRD= 0.0001073247393 SCF= 22 Eeigen=-3195.4114678030783 (Hartree) NormRD= 0.0000380818621 SCF= 23 Eeigen=-3195.4065262751415 (Hartree) NormRD= 0.0000135181786 SCF= 24 Eeigen=-3195.4036261353849 (Hartree) NormRD= 0.0000048003062 SCF= 25 Eeigen=-3195.4019248214677 (Hartree) NormRD= 0.0000017050752 SCF= 26 Eeigen=-3195.4009271555915 (Hartree) NormRD= 0.0000006057850 SCF= 27 Eeigen=-3195.4003423462109 (Hartree) NormRD= 0.0000002153103 SCF= 28 Eeigen=-3195.4001371610088 (Hartree) NormRD= 0.0000000765418 SCF= 29 Eeigen=-3195.3997754979487 (Hartree) NormRD= 0.0000000271765 SCF= 30 Eeigen=-3195.3996895182681 (Hartree) NormRD= 0.0000000096647 SCF= 31 Eeigen=-3195.3996137730169 (Hartree) NormRD= 0.0000000034355 SCF= 32 Eeigen=-3195.3995740911923 (Hartree) NormRD= 0.0000000012214 SCF= 33 Eeigen=-3195.3995498718309 (Hartree) NormRD= 0.0000000004342 SCF= 34 Eeigen=-3195.3995358822135 (Hartree) NormRD= 0.0000000001544 SCF= 35 Eeigen=-3195.3995323175041 (Hartree) NormRD= 0.0000000001050 SCF= 36 Eeigen=-3195.3995318669713 (Hartree) NormRD= 0.0000000000994 SCF= 37 Eeigen=-3195.3995318210013 (Hartree) NormRD= 0.0000000000988 SCF= 38 Eeigen=-3195.3995318047096 (Hartree) NormRD= 0.0000000000986 SCF= 39 Eeigen=-3195.3995317884137 (Hartree) NormRD= 0.0000000000984 SCF= 40 Eeigen=-3195.3995317721919 (Hartree) NormRD= 0.0000000000982 SCF= 41 Eeigen=-3195.3995317559520 (Hartree) NormRD= 0.0000000000980 SCF= 42 Eeigen=-3195.3995317397466 (Hartree) NormRD= 0.0000000000978 SCF= 43 Eeigen=-3195.3995317235535 (Hartree) NormRD= 0.0000000000976 SCF= 44 Eeigen=-3195.3995317073532 (Hartree) NormRD= 0.0000000000974 SCF= 45 Eeigen=-3195.3995316911919 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -928.6629122260240 n= 2 l= 0 -136.8058923723248 n= 2 l= 1 -122.8982032371784 n= 3 l= 0 -25.0361727348130 n= 3 l= 1 -20.4960104525477 n= 3 l= 2 -13.1464551030623 n= 4 l= 0 -3.4626460945340 n= 4 l= 1 -2.1442635114452 n= 4 l= 2 -0.2619979769599 n= 5 l= 0 -0.1488908285501 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3195.3995316911919 Ekin = 5523.3001435360229 EHart = 2164.2793156343037 Exc = -144.4071518635880 Eec = -12855.7815704570694 Etot = Ekin + EHart + Exc + Eec Etot = -5312.6092631503307 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.14815940488156 l mu 0 1 0.35967220965744 l mu 0 2 1.13223564949730 l mu 0 3 2.07397545587854 l mu 0 4 3.09935260338310 l mu 1 0 -2.14067667559479 l mu 1 1 0.03211378299824 l mu 1 2 0.54266094979715 l mu 1 3 1.38861040438609 l mu 1 4 2.54060410173746 l mu 2 0 -0.25880303748683 l mu 2 1 0.28956163093308 l mu 2 2 0.91457682334681 l mu 2 3 1.83686043206548 l mu 2 4 3.04340544605898 l mu 3 0 0.45096392668067 l mu 3 1 1.01902343884789 l mu 3 2 1.71746465207066 l mu 3 3 2.61411888238389 l mu 3 4 3.79682521293124 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5