***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 3 # # Ag_opt.dat, Ag11a_1.pao # # # Ag2_opt.dat, Ag11b_1.pao # # # Agfcc_opt.dat, Ag11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ag11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ag11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 47 max.occupied.N 5 total.electron 47.0 valence.electron 17.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 20 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.20 # default=1.0 pcc.ratio.origin 5.5 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # default=5.0 (Bohr) height.of.wall 30000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-4458.9128233980782 (Hartree) NormRD=21678.3856835774131 SCF= 2 Eeigen=-3725.9583568428338 (Hartree) NormRD=20603.8650983553707 SCF= 3 Eeigen=-3649.3100207756556 (Hartree) NormRD=20482.8012300589580 SCF= 4 Eeigen=-3635.2677680093120 (Hartree) NormRD=6965.2199072335479 SCF= 5 Eeigen=-3374.1111308140107 (Hartree) NormRD=2135.9176011029808 SCF= 6 Eeigen=-3262.2512407660402 (Hartree) NormRD=731.6677547843218 SCF= 7 Eeigen=-3223.7433732471441 (Hartree) NormRD=250.8633207113470 SCF= 8 Eeigen=-3211.9604232570478 (Hartree) NormRD= 86.1988481805629 SCF= 9 Eeigen=-3206.8537589963394 (Hartree) NormRD= 29.7824916759736 SCF= 10 Eeigen=-3203.6004834995401 (Hartree) NormRD= 10.3523829059846 SCF= 11 Eeigen=-3201.5098914697196 (Hartree) NormRD= 3.6152503801929 SCF= 12 Eeigen=-3200.2043494640070 (Hartree) NormRD= 1.2669354093409 SCF= 13 Eeigen=-3199.4063519008037 (Hartree) NormRD= 0.4451786446115 SCF= 14 Eeigen=-3198.9270628174872 (Hartree) NormRD= 0.1567569832505 SCF= 15 Eeigen=-3198.6428115004978 (Hartree) NormRD= 0.0552909277060 SCF= 16 Eeigen=-3198.4757217718679 (Hartree) NormRD= 0.0195292271809 SCF= 17 Eeigen=-3198.3780863359939 (Hartree) NormRD= 0.0069059241133 SCF= 18 Eeigen=-3198.3212560786251 (Hartree) NormRD= 0.0024444792355 SCF= 19 Eeigen=-3198.2882569482945 (Hartree) NormRD= 0.0008659946817 SCF= 20 Eeigen=-3198.2691230120522 (Hartree) NormRD= 0.0003070118420 SCF= 21 Eeigen=-3198.2580371950708 (Hartree) NormRD= 0.0001089081674 SCF= 22 Eeigen=-3198.2516166201312 (Hartree) NormRD= 0.0000386537524 SCF= 23 Eeigen=-3198.2478984778645 (Hartree) NormRD= 0.0000137250594 SCF= 24 Eeigen=-3198.2457452964600 (Hartree) NormRD= 0.0000048752624 SCF= 25 Eeigen=-3198.2444983556270 (Hartree) NormRD= 0.0000017322735 SCF= 26 Eeigen=-3198.2437761865299 (Hartree) NormRD= 0.0000006156678 SCF= 27 Eeigen=-3198.2433579482326 (Hartree) NormRD= 0.0000002188608 SCF= 28 Eeigen=-3198.2431157463952 (Hartree) NormRD= 0.0000000778150 SCF= 29 Eeigen=-3198.2429755341013 (Hartree) NormRD= 0.0000000276705 SCF= 30 Eeigen=-3198.2428943707887 (Hartree) NormRD= 0.0000000098405 SCF= 31 Eeigen=-3198.2428473710320 (Hartree) NormRD= 0.0000000034999 SCF= 32 Eeigen=-3198.2428202499595 (Hartree) NormRD= 0.0000000012448 SCF= 33 Eeigen=-3198.2428045551019 (Hartree) NormRD= 0.0000000004428 SCF= 34 Eeigen=-3198.2427954911659 (Hartree) NormRD= 0.0000000001575 SCF= 35 Eeigen=-3198.2427931752945 (Hartree) NormRD= 0.0000000001062 SCF= 36 Eeigen=-3198.2427928789998 (Hartree) NormRD= 0.0000000001003 SCF= 37 Eeigen=-3198.2427928484667 (Hartree) NormRD= 0.0000000000997 SCF= 38 Eeigen=-3198.2427928381940 (Hartree) NormRD= 0.0000000000995 SCF= 39 Eeigen=-3198.2427928279267 (Hartree) NormRD= 0.0000000000993 SCF= 40 Eeigen=-3198.2427928176603 (Hartree) NormRD= 0.0000000000991 SCF= 41 Eeigen=-3198.2427928074208 (Hartree) NormRD= 0.0000000000989 SCF= 42 Eeigen=-3198.2427927971862 (Hartree) NormRD= 0.0000000000987 SCF= 43 Eeigen=-3198.2427927869644 (Hartree) NormRD= 0.0000000000985 SCF= 44 Eeigen=-3198.2427927767608 (Hartree) NormRD= 0.0000000000983 SCF= 45 Eeigen=-3198.2427927665599 (Hartree) NormRD= 0.0000000000981 SCF= 46 Eeigen=-3198.2427927563699 (Hartree) NormRD= 0.0000000000979 SCF= 47 Eeigen=-3198.2427927461877 (Hartree) NormRD= 0.0000000000977 SCF= 48 Eeigen=-3198.2427927360245 (Hartree) NormRD= 0.0000000000976 SCF= 49 Eeigen=-3198.2427927258764 (Hartree) NormRD= 0.0000000000974 SCF= 50 Eeigen=-3198.2427927157296 (Hartree) NormRD= 0.0000000000972 SCF= 51 Eeigen=-3198.2427927055987 (Hartree) NormRD= 0.0000000000970 SCF= 52 Eeigen=-3198.2427926954683 (Hartree) NormRD= 0.0000000000968 SCF= 53 Eeigen=-3198.2427926853702 (Hartree) NormRD= 0.0000000000966 SCF= 54 Eeigen=-3198.2427926752630 (Hartree) NormRD= 0.0000000000964 SCF= 55 Eeigen=-3198.2427926651744 (Hartree) NormRD= 0.0000000000962 SCF= 56 Eeigen=-3198.2427926550909 (Hartree) NormRD= 0.0000000000960 SCF= 57 Eeigen=-3198.2427926450241 (Hartree) NormRD= 0.0000000000958 SCF= 58 Eeigen=-3198.2427926349578 (Hartree) NormRD= 0.0000000000956 SCF= 59 Eeigen=-3198.2427926249125 (Hartree) NormRD= 0.0000000000954 SCF= 60 Eeigen=-3198.2427926148775 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -929.9064234042851 n= 2 l= 0 -136.9158539103154 n= 2 l= 1 -122.8503740698885 n= 3 l= 0 -25.1007300927093 n= 3 l= 1 -20.4750513406309 n= 3 l= 2 -13.1667692826982 n= 4 l= 0 -3.4889638631816 n= 4 l= 1 -2.1508682616243 n= 4 l= 2 -0.2732105229224 n= 5 l= 0 -0.1612899848258 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3198.2427926148775 Ekin = 5539.8907198493853 EHart = 2161.4555511437316 Exc = -148.9420470793913 Eec = -12867.5656035061256 Etot = Ekin + EHart + Exc + Eec Etot = -5315.1613795924004 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.16129036983021 l mu 0 1 0.05324358365737 l mu 0 2 0.28151915827397 l mu 0 3 0.61647148369404 l mu 0 4 1.04866031773593 l mu 0 5 1.56779722420720 l mu 0 6 2.16104524696579 l mu 0 7 2.81578674778465 l mu 0 8 3.52950484240252 l mu 0 9 4.31526636424194 l mu 0 10 5.18714094456074 l mu 0 11 6.14817108633441 l mu 0 12 7.19576323520256 l mu 0 13 8.32827567713523 l mu 0 14 9.54570278112057 l mu 1 0 -2.15092245000116 l mu 1 1 -0.02226534237530 l mu 1 2 0.12597574285918 l mu 1 3 0.37418904417822 l mu 1 4 0.72716048548468 l mu 1 5 1.18018797162570 l mu 1 6 1.73049637455017 l mu 1 7 2.37563588811445 l mu 1 8 3.11363927840852 l mu 1 9 3.94285700986354 l mu 1 10 4.86183208290539 l mu 1 11 5.86923036818288 l mu 1 12 6.96380983515648 l mu 1 13 8.14441907894085 l mu 1 14 9.41002054822872 l mu 2 0 -0.27321324912234 l mu 2 1 0.08603422101575 l mu 2 2 0.27396321864782 l mu 2 3 0.56050196379929 l mu 2 4 0.94449265535401 l mu 2 5 1.42276446566626 l mu 2 6 1.99379676652646 l mu 2 7 2.65663496360956 l mu 2 8 3.41041222913585 l mu 2 9 4.25426761317763 l mu 2 10 5.18730838087168 l mu 2 11 6.20861755677365 l mu 2 12 7.31730874121255 l mu 2 13 8.51261150932038 l mu 2 14 9.79395799784520 l mu 3 0 0.16136735276461 l mu 3 1 0.37881151071500 l mu 3 2 0.66741122754059 l mu 3 3 1.01949750445040 l mu 3 4 1.42708602015050 l mu 3 5 1.89618864779065 l mu 3 6 2.44662338057487 l mu 3 7 3.09148067371277 l mu 3 8 3.83316977321968 l mu 3 9 4.67056967885381 l mu 3 10 5.60240744348617 l mu 3 11 6.62768347894479 l mu 3 12 7.74548515313744 l mu 3 13 8.95483534883205 l mu 3 14 10.25463969040421 l mu 4 0 0.24677903118972 l mu 4 1 0.51904682723580 l mu 4 2 0.87224180406747 l mu 4 3 1.30655088699260 l mu 4 4 1.82514899311617 l mu 4 5 2.43099347256038 l mu 4 6 3.12602369053888 l mu 4 7 3.90964462473690 l mu 4 8 4.77910062839396 l mu 4 9 5.73133642178483 l mu 4 10 6.76471919923500 l mu 4 11 7.87932041701425 l mu 4 12 9.07593422405743 l mu 4 13 10.35526080522333 l mu 4 14 11.71791751866526 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15