*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ag7.0 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 2.197 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 7.00000 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=-4460.6486391411381 (Hartree) NormRD=21610.3283896718895 SCF= 2 Eeigen=-3725.2990725300879 (Hartree) NormRD=20497.9580246261794 SCF= 3 Eeigen=-3649.9929345907835 (Hartree) NormRD=20438.5622937730623 SCF= 4 Eeigen=-3670.1858757823211 (Hartree) NormRD=6959.1947522740938 SCF= 5 Eeigen=-3373.0872241925599 (Hartree) NormRD=2131.9966627217846 SCF= 6 Eeigen=-3262.6532006710154 (Hartree) NormRD=720.2478981218217 SCF= 7 Eeigen=-3223.0913901385848 (Hartree) NormRD=247.2266039726080 SCF= 8 Eeigen=-3210.8336550118347 (Hartree) NormRD= 84.9926612204211 SCF= 9 Eeigen=-3205.2406073735096 (Hartree) NormRD= 29.3778692798694 SCF= 10 Eeigen=-3201.6658207558912 (Hartree) NormRD= 10.2140659107661 SCF= 11 Eeigen=-3199.3754265818584 (Hartree) NormRD= 3.5672016653865 SCF= 12 Eeigen=-3197.9386074616677 (Hartree) NormRD= 1.2499927231686 SCF= 13 Eeigen=-3197.0549145688501 (Hartree) NormRD= 0.4392089999196 SCF= 14 Eeigen=-3196.5190267747089 (Hartree) NormRD= 0.1546613863079 SCF= 15 Eeigen=-3196.1984614455059 (Hartree) NormRD= 0.0545415784095 SCF= 16 Eeigen=-3196.0076286238491 (Hartree) NormRD= 0.0192603037882 SCF= 17 Eeigen=-3195.8951454106523 (Hartree) NormRD= 0.0068092683916 SCF= 18 Eeigen=-3195.8287582146568 (Hartree) NormRD= 0.0024097071764 SCF= 19 Eeigen=-3195.7899165418480 (Hartree) NormRD= 0.0008534708861 SCF= 20 Eeigen=-3195.7671304864912 (Hartree) NormRD= 0.0003024964237 SCF= 21 Eeigen=-3195.7537986972352 (Hartree) NormRD= 0.0001072782551 SCF= 22 Eeigen=-3195.7460014315557 (Hartree) NormRD= 0.0000380646968 SCF= 23 Eeigen=-3195.7414448392251 (Hartree) NormRD= 0.0000135119120 SCF= 24 Eeigen=-3195.7387833460148 (Hartree) NormRD= 0.0000047980416 SCF= 25 Eeigen=-3195.7372295875630 (Hartree) NormRD= 0.0000017042644 SCF= 26 Eeigen=-3195.7363229650077 (Hartree) NormRD= 0.0000006054903 SCF= 27 Eeigen=-3195.7357954519739 (Hartree) NormRD= 0.0000002152045 SCF= 28 Eeigen=-3195.7356368978176 (Hartree) NormRD= 0.0000000765156 SCF= 29 Eeigen=-3195.7354302271046 (Hartree) NormRD= 0.0000000271880 SCF= 30 Eeigen=-3195.7351839762473 (Hartree) NormRD= 0.0000000096513 SCF= 31 Eeigen=-3195.7351512395176 (Hartree) NormRD= 0.0000000034334 SCF= 32 Eeigen=-3195.7351084106331 (Hartree) NormRD= 0.0000000012205 SCF= 33 Eeigen=-3195.7350878645902 (Hartree) NormRD= 0.0000000004340 SCF= 34 Eeigen=-3195.7350748845174 (Hartree) NormRD= 0.0000000001543 SCF= 35 Eeigen=-3195.7350716869287 (Hartree) NormRD= 0.0000000001050 SCF= 36 Eeigen=-3195.7350712823172 (Hartree) NormRD= 0.0000000000994 SCF= 37 Eeigen=-3195.7350712410462 (Hartree) NormRD= 0.0000000000988 SCF= 38 Eeigen=-3195.7350712264038 (Hartree) NormRD= 0.0000000000986 SCF= 39 Eeigen=-3195.7350712117773 (Hartree) NormRD= 0.0000000000984 SCF= 40 Eeigen=-3195.7350711971690 (Hartree) NormRD= 0.0000000000982 SCF= 41 Eeigen=-3195.7350711825502 (Hartree) NormRD= 0.0000000000980 SCF= 42 Eeigen=-3195.7350711679751 (Hartree) NormRD= 0.0000000000978 SCF= 43 Eeigen=-3195.7350711534173 (Hartree) NormRD= 0.0000000000976 SCF= 44 Eeigen=-3195.7350711388553 (Hartree) NormRD= 0.0000000000974 SCF= 45 Eeigen=-3195.7350711243412 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -928.6731923210832 n= 2 l= 0 -136.8134987450831 n= 2 l= 1 -122.9056634344571 n= 3 l= 0 -25.0431862148527 n= 3 l= 1 -20.5032381597491 n= 3 l= 2 -13.1533100596140 n= 4 l= 0 -3.4695103846975 n= 4 l= 1 -2.1511692318098 n= 4 l= 2 -0.2684851843199 n= 5 l= 0 -0.1579183974732 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3195.7350711243412 Ekin = 5523.2509585906382 EHart = 2163.9735777591118 Exc = -144.3991380167099 Eec = -12855.4668510477004 Etot = Ekin + EHart + Exc + Eec Etot = -5312.6414527146608 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.15722653407011 l mu 0 1 0.27904187562468 l mu 0 2 0.93534456887499 l mu 0 3 1.77689955768235 l mu 0 4 2.69107130669523 l mu 1 0 -2.14756116968727 l mu 1 1 0.01361453096260 l mu 1 2 0.43948740564436 l mu 1 3 1.15027272754496 l mu 1 4 2.12573745676206 l mu 2 0 -0.26527492965785 l mu 2 1 0.24049817470892 l mu 2 2 0.76683375248735 l mu 2 3 1.54896996036915 l mu 2 4 2.57542963028583 l mu 3 0 0.39003426657120 l mu 3 1 0.89101432997676 l mu 3 2 1.51236658150097 l mu 3 3 2.28341952740981 l mu 3 4 3.28337272257741 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5