***************************************************** ***************************************************** 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, Ag9a_1.pao # # # Ag2_opt.dat, Ag9b_1.pao # # # Agfcc_opt.dat, Ag9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ag9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ag9.0p # 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 9.0 # default=5.0 (Bohr) height.of.wall 20000.0 # 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=-4458.9128641441375 (Hartree) NormRD=21686.3893629562990 SCF= 2 Eeigen=-3725.9584186830775 (Hartree) NormRD=20604.4963923543110 SCF= 3 Eeigen=-3649.3737318071135 (Hartree) NormRD=20488.5882866736938 SCF= 4 Eeigen=-3636.3000822303984 (Hartree) NormRD=6967.1074041653819 SCF= 5 Eeigen=-3373.3825570603667 (Hartree) NormRD=2136.6305711552050 SCF= 6 Eeigen=-3262.0921015621061 (Hartree) NormRD=731.8435848389089 SCF= 7 Eeigen=-3223.7422266851281 (Hartree) NormRD=250.9118736430166 SCF= 8 Eeigen=-3211.9744479472897 (Hartree) NormRD= 86.2156725970288 SCF= 9 Eeigen=-3206.8615768416385 (Hartree) NormRD= 29.7889402748003 SCF= 10 Eeigen=-3203.6002084971342 (Hartree) NormRD= 10.3549606752377 SCF= 11 Eeigen=-3201.4954305774449 (Hartree) NormRD= 3.6163303035961 SCF= 12 Eeigen=-3200.1723706716975 (Hartree) NormRD= 1.2673914281492 SCF= 13 Eeigen=-3199.3577943275641 (Hartree) NormRD= 0.4453668387583 SCF= 14 Eeigen=-3198.8649723811791 (Hartree) NormRD= 0.1568323972235 SCF= 15 Eeigen=-3198.5705766107130 (Hartree) NormRD= 0.0553203876878 SCF= 16 Eeigen=-3198.3962773581247 (Hartree) NormRD= 0.0195405050605 SCF= 17 Eeigen=-3198.2937001699997 (Hartree) NormRD= 0.0069101721084 SCF= 18 Eeigen=-3198.2335693072800 (Hartree) NormRD= 0.0024460578397 SCF= 19 Eeigen=-3198.1984079496197 (Hartree) NormRD= 0.0008665744787 SCF= 20 Eeigen=-3198.1778781919188 (Hartree) NormRD= 0.0003072225753 SCF= 21 Eeigen=-3198.1659014992142 (Hartree) NormRD= 0.0001089840314 SCF= 22 Eeigen=-3198.1589173863103 (Hartree) NormRD= 0.0000386808198 SCF= 23 Eeigen=-3198.1548452786024 (Hartree) NormRD= 0.0000137346382 SCF= 24 Eeigen=-3198.1524710203839 (Hartree) NormRD= 0.0000048786249 SCF= 25 Eeigen=-3198.1510865931914 (Hartree) NormRD= 0.0000017334447 SCF= 26 Eeigen=-3198.1502792610959 (Hartree) NormRD= 0.0000006160727 SCF= 27 Eeigen=-3198.1498084139730 (Hartree) NormRD= 0.0000002189997 SCF= 28 Eeigen=-3198.1495337936108 (Hartree) NormRD= 0.0000000778623 SCF= 29 Eeigen=-3198.1493736478756 (Hartree) NormRD= 0.0000000276865 SCF= 30 Eeigen=-3198.1492802462103 (Hartree) NormRD= 0.0000000098459 SCF= 31 Eeigen=-3198.1492257814152 (Hartree) NormRD= 0.0000000035017 SCF= 32 Eeigen=-3198.1491940270084 (Hartree) NormRD= 0.0000000012454 SCF= 33 Eeigen=-3198.1491755181746 (Hartree) NormRD= 0.0000000004430 SCF= 34 Eeigen=-3198.1491647305088 (Hartree) NormRD= 0.0000000001576 SCF= 35 Eeigen=-3198.1491619487847 (Hartree) NormRD= 0.0000000001063 SCF= 36 Eeigen=-3198.1491615916602 (Hartree) NormRD= 0.0000000001004 SCF= 37 Eeigen=-3198.1491615548143 (Hartree) NormRD= 0.0000000000998 SCF= 38 Eeigen=-3198.1491615424393 (Hartree) NormRD= 0.0000000000996 SCF= 39 Eeigen=-3198.1491615300683 (Hartree) NormRD= 0.0000000000994 SCF= 40 Eeigen=-3198.1491615177197 (Hartree) NormRD= 0.0000000000992 SCF= 41 Eeigen=-3198.1491615053842 (Hartree) NormRD= 0.0000000000990 SCF= 42 Eeigen=-3198.1491614930533 (Hartree) NormRD= 0.0000000000988 SCF= 43 Eeigen=-3198.1491614807433 (Hartree) NormRD= 0.0000000000986 SCF= 44 Eeigen=-3198.1491614684428 (Hartree) NormRD= 0.0000000000984 SCF= 45 Eeigen=-3198.1491614561482 (Hartree) NormRD= 0.0000000000982 SCF= 46 Eeigen=-3198.1491614438642 (Hartree) NormRD= 0.0000000000980 SCF= 47 Eeigen=-3198.1491614316055 (Hartree) NormRD= 0.0000000000978 SCF= 48 Eeigen=-3198.1491614193528 (Hartree) NormRD= 0.0000000000976 SCF= 49 Eeigen=-3198.1491614071110 (Hartree) NormRD= 0.0000000000974 SCF= 50 Eeigen=-3198.1491613948915 (Hartree) NormRD= 0.0000000000972 SCF= 51 Eeigen=-3198.1491613826802 (Hartree) NormRD= 0.0000000000970 SCF= 52 Eeigen=-3198.1491613704834 (Hartree) NormRD= 0.0000000000968 SCF= 53 Eeigen=-3198.1491613583034 (Hartree) NormRD= 0.0000000000966 SCF= 54 Eeigen=-3198.1491613461276 (Hartree) NormRD= 0.0000000000964 SCF= 55 Eeigen=-3198.1491613339776 (Hartree) NormRD= 0.0000000000962 SCF= 56 Eeigen=-3198.1491613218213 (Hartree) NormRD= 0.0000000000960 SCF= 57 Eeigen=-3198.1491613096928 (Hartree) NormRD= 0.0000000000958 SCF= 58 Eeigen=-3198.1491612975651 (Hartree) NormRD= 0.0000000000956 SCF= 59 Eeigen=-3198.1491612854579 (Hartree) NormRD= 0.0000000000954 SCF= 60 Eeigen=-3198.1491612733662 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -929.9079187162663 n= 2 l= 0 -136.9140893481169 n= 2 l= 1 -122.8482216381296 n= 3 l= 0 -25.0986450554824 n= 3 l= 1 -20.4728954175805 n= 3 l= 2 -13.1646160551341 n= 4 l= 0 -3.4867824350433 n= 4 l= 1 -2.1486612972652 n= 4 l= 2 -0.2710531419169 n= 5 l= 0 -0.1589280751866 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3198.1491612733662 Ekin = 5539.9177743133059 EHart = 2161.5577496456931 Exc = -148.9518516816501 Eec = -12867.6918323150876 Etot = Ekin + EHart + Exc + Eec Etot = -5315.1681600377387 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.15892902726871 l mu 0 1 0.11454522657464 l mu 0 2 0.48331935968584 l mu 0 3 1.00648675766357 l mu 0 4 1.66155018050058 l mu 0 5 2.41883548261045 l mu 0 6 3.25615721861011 l mu 0 7 4.18737729163586 l mu 0 8 5.24484077613998 l mu 0 9 6.43731905937793 l mu 0 10 7.75958256069414 l mu 0 11 9.20959775913564 l mu 0 12 10.78761036745744 l mu 0 13 12.49276500031124 l mu 0 14 14.32417781930003 l mu 1 0 -2.14871626055017 l mu 1 1 -0.01183454310645 l mu 1 2 0.21851753263572 l mu 1 3 0.61445920220207 l mu 1 4 1.16805195925711 l mu 1 5 1.87277646903895 l mu 1 6 2.72292359425751 l mu 1 7 3.71412599829569 l mu 1 8 4.84279872470797 l mu 1 9 6.10578985401277 l mu 1 10 7.50024172967792 l mu 1 11 9.02358939158351 l mu 1 12 10.67366268434658 l mu 1 13 12.44884719643500 l mu 1 14 14.34823228079993 l mu 2 0 -0.27105586680320 l mu 2 1 0.13332995551336 l mu 2 2 0.42818315743335 l mu 2 3 0.87490220652574 l mu 2 4 1.46787635931873 l mu 2 5 2.20319072194581 l mu 2 6 3.07868402288462 l mu 2 7 4.09234822940363 l mu 2 8 5.24212392190973 l mu 2 9 6.52588389017835 l mu 2 10 7.94161739583977 l mu 2 11 9.48773199076237 l mu 2 12 11.16330727519131 l mu 2 13 12.96812408030044 l mu 2 14 14.90239926715441 l mu 3 0 0.23797572065549 l mu 3 1 0.55750097355678 l mu 3 2 0.96917073998973 l mu 3 3 1.45806600772253 l mu 3 4 2.03607936145991 l mu 3 5 2.74257603306615 l mu 3 6 3.59680649053603 l mu 3 7 4.59929087579276 l mu 3 8 5.74742758186098 l mu 3 9 7.03904992048458 l mu 3 10 8.47208473668950 l mu 3 11 10.04416869169794 l mu 3 12 11.75261057353473 l mu 3 13 13.59459795436731 l mu 3 14 15.56756031177882 l mu 4 0 0.36613205373705 l mu 4 1 0.77570075487502 l mu 4 2 1.30315913206987 l mu 4 3 1.95700644290070 l mu 4 4 2.74399547865585 l mu 4 5 3.66669766156207 l mu 4 6 4.72065876664108 l mu 4 7 5.89890300769727 l mu 4 8 7.19796225487650 l mu 4 9 8.61860583831583 l mu 4 10 10.16261086866412 l mu 4 11 11.83141812134408 l mu 4 12 13.62664530457339 l mu 4 13 15.54992371609716 l mu 4 14 17.60261559797917 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15