***************************************************** ***************************************************** 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 # # Pb_opt.dat, Pb10a_1.pao # # # Pbfcc_opt.dat, Pb10b_1.pao # # # Pb2_opt.dat, Pb10c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pb10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pb10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 82 max.occupied.N 6 total.electron 82.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # default=2000 # # SCF # scf.maxIter 70 # 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 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 1.70 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-16991.3787784594133 (Hartree) NormRD=281314.3312900484307 SCF= 2 Eeigen=-14418.1901668008213 (Hartree) NormRD=292003.3450722502894 SCF= 3 Eeigen=-13958.3528596699034 (Hartree) NormRD=270003.9754492407665 SCF= 4 Eeigen=-13957.9770582400652 (Hartree) NormRD=262600.4249125666101 SCF= 5 Eeigen=-14466.8755396423185 (Hartree) NormRD=62780.7654209395914 SCF= 6 Eeigen=-12824.2316653500402 (Hartree) NormRD=9121.3016011322761 SCF= 7 Eeigen=-13066.5751002124216 (Hartree) NormRD=1300.9714699190342 SCF= 8 Eeigen=-12917.6422587743436 (Hartree) NormRD=195.2372205408014 SCF= 9 Eeigen=-12952.0489851396287 (Hartree) NormRD= 30.4314082742180 SCF= 10 Eeigen=-12929.9380103391650 (Hartree) NormRD= 4.6611363563446 SCF= 11 Eeigen=-12937.6312051450004 (Hartree) NormRD= 0.7355335628189 SCF= 12 Eeigen=-12933.6153166109580 (Hartree) NormRD= 0.1128702845790 SCF= 13 Eeigen=-12935.1648683025305 (Hartree) NormRD= 0.0180002078474 SCF= 14 Eeigen=-12934.3871954101633 (Hartree) NormRD= 0.0027503259142 SCF= 15 Eeigen=-12934.6925808221531 (Hartree) NormRD= 0.0004432234229 SCF= 16 Eeigen=-12934.5409827176554 (Hartree) NormRD= 0.0000672017732 SCF= 17 Eeigen=-12934.6012048871926 (Hartree) NormRD= 0.0000109599309 SCF= 18 Eeigen=-12934.5717066656634 (Hartree) NormRD= 0.0000016451015 SCF= 19 Eeigen=-12934.5836074766776 (Hartree) NormRD= 0.0000002722674 SCF= 20 Eeigen=-12934.5778753568029 (Hartree) NormRD= 0.0000000403772 SCF= 21 Eeigen=-12934.5802284723140 (Hartree) NormRD= 0.0000000068070 SCF= 22 Eeigen=-12934.5791153257160 (Hartree) NormRD= 0.0000000009957 SCF= 23 Eeigen=-12934.5795801312161 (Hartree) NormRD= 0.0000000001718 SCF= 24 Eeigen=-12934.5793651174827 (Hartree) NormRD= 0.0000000000250 SCF= 25 Eeigen=-12934.5793805782087 (Hartree) NormRD= 0.0000000000198 SCF= 26 Eeigen=-12934.5793808687085 (Hartree) NormRD= 0.0000000000197 SCF= 27 Eeigen=-12934.5793809810875 (Hartree) NormRD= 0.0000000000196 SCF= 28 Eeigen=-12934.5793810931955 (Hartree) NormRD= 0.0000000000196 SCF= 29 Eeigen=-12934.5793812049833 (Hartree) NormRD= 0.0000000000196 SCF= 30 Eeigen=-12934.5793813165419 (Hartree) NormRD= 0.0000000000195 SCF= 31 Eeigen=-12934.5793814278040 (Hartree) NormRD= 0.0000000000195 SCF= 32 Eeigen=-12934.5793815388333 (Hartree) NormRD= 0.0000000000194 SCF= 33 Eeigen=-12934.5793816495516 (Hartree) NormRD= 0.0000000000194 SCF= 34 Eeigen=-12934.5793817600297 (Hartree) NormRD= 0.0000000000194 SCF= 35 Eeigen=-12934.5793818702532 (Hartree) NormRD= 0.0000000000193 SCF= 36 Eeigen=-12934.5793819801693 (Hartree) NormRD= 0.0000000000193 SCF= 37 Eeigen=-12934.5793820898489 (Hartree) NormRD= 0.0000000000192 SCF= 38 Eeigen=-12934.5793821992320 (Hartree) NormRD= 0.0000000000192 SCF= 39 Eeigen=-12934.5793823083768 (Hartree) NormRD= 0.0000000000192 SCF= 40 Eeigen=-12934.5793824172197 (Hartree) NormRD= 0.0000000000191 SCF= 41 Eeigen=-12934.5793825258152 (Hartree) NormRD= 0.0000000000191 SCF= 42 Eeigen=-12934.5793826341560 (Hartree) NormRD= 0.0000000000190 SCF= 43 Eeigen=-12934.5793827422149 (Hartree) NormRD= 0.0000000000190 SCF= 44 Eeigen=-12934.5793828499991 (Hartree) NormRD= 0.0000000000189 SCF= 45 Eeigen=-12934.5793829575487 (Hartree) NormRD= 0.0000000000189 SCF= 46 Eeigen=-12934.5793830648545 (Hartree) NormRD= 0.0000000000189 SCF= 47 Eeigen=-12934.5793831718802 (Hartree) NormRD= 0.0000000000188 SCF= 48 Eeigen=-12934.5793832786439 (Hartree) NormRD= 0.0000000000188 SCF= 49 Eeigen=-12934.5793833851585 (Hartree) NormRD= 0.0000000000188 SCF= 50 Eeigen=-12934.5793834914148 (Hartree) NormRD= 0.0000000000187 SCF= 51 Eeigen=-12934.5793835973691 (Hartree) NormRD= 0.0000000000187 SCF= 52 Eeigen=-12934.5793837030669 (Hartree) NormRD= 0.0000000000186 SCF= 53 Eeigen=-12934.5793838085574 (Hartree) NormRD= 0.0000000000186 SCF= 54 Eeigen=-12934.5793839137423 (Hartree) NormRD= 0.0000000000186 SCF= 55 Eeigen=-12934.5793840187162 (Hartree) NormRD= 0.0000000000185 SCF= 56 Eeigen=-12934.5793841233790 (Hartree) NormRD= 0.0000000000185 SCF= 57 Eeigen=-12934.5793842278290 (Hartree) NormRD= 0.0000000000184 SCF= 58 Eeigen=-12934.5793843320043 (Hartree) NormRD= 0.0000000000184 SCF= 59 Eeigen=-12934.5793844359505 (Hartree) NormRD= 0.0000000000184 SCF= 60 Eeigen=-12934.5793845396165 (Hartree) NormRD= 0.0000000000183 SCF= 61 Eeigen=-12934.5793846430661 (Hartree) NormRD= 0.0000000000183 SCF= 62 Eeigen=-12934.5793847462392 (Hartree) NormRD= 0.0000000000182 SCF= 63 Eeigen=-12934.5793848491394 (Hartree) NormRD= 0.0000000000182 SCF= 64 Eeigen=-12934.5793849517995 (Hartree) NormRD= 0.0000000000182 SCF= 65 Eeigen=-12934.5793850541868 (Hartree) NormRD= 0.0000000000181 SCF= 66 Eeigen=-12934.5793851563812 (Hartree) NormRD= 0.0000000000181 SCF= 67 Eeigen=-12934.5793852583211 (Hartree) NormRD= 0.0000000000181 SCF= 68 Eeigen=-12934.5793853599916 (Hartree) NormRD= 0.0000000000180 SCF= 69 Eeigen=-12934.5793854613839 (Hartree) NormRD= 0.0000000000180 SCF= 70 Eeigen=-12934.5793855625725 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3231.2289433084634 n= 2 l= 0 -577.7554909410046 n= 2 l= 1 -496.0839727115243 n= 3 l= 0 -138.6981187045949 n= 3 l= 1 -115.2550380536477 n= 3 l= 2 -91.1893649570436 n= 4 l= 0 -31.3997210358066 n= 4 l= 1 -23.7069405991827 n= 4 l= 2 -14.7574646099051 n= 4 l= 3 -4.8816528299949 n= 5 l= 0 -5.2799529779332 n= 5 l= 1 -3.1486378484816 n= 5 l= 2 -0.7748834816123 n= 6 l= 0 -0.4380389061321 n= 6 l= 1 -0.1255242160728 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12934.5793855625725 Ekin = 23893.5278478590590 EHart = 8053.1783243899881 Exc = -382.9685991001570 Eec = -52436.7395665144140 Etot = Ekin + EHart + Exc + Eec Etot = -20873.0019933655240 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.43804092567310 l mu 0 1 0.01246895692889 l mu 0 2 0.26750831860916 l mu 0 3 0.66348483688621 l mu 0 4 1.18324117036434 l mu 0 5 1.81390567255721 l mu 0 6 2.54103359957019 l mu 0 7 3.34872941692895 l mu 0 8 4.22762569099001 l mu 0 9 5.18562252421270 l mu 0 10 6.24069488205954 l mu 0 11 7.40227456174271 l mu 0 12 8.66983728795645 l mu 0 13 10.04139497039754 l mu 0 14 11.51665319190612 l mu 1 0 -0.12552425203631 l mu 1 1 0.09755758643549 l mu 1 2 0.39179057751659 l mu 1 3 0.81367548606719 l mu 1 4 1.35005385463289 l mu 1 5 1.98694857475578 l mu 1 6 2.71411533493576 l mu 1 7 3.53158018928617 l mu 1 8 4.44798086752170 l mu 1 9 5.46905230210355 l mu 1 10 6.59343781578553 l mu 1 11 7.81836207146719 l mu 1 12 9.14397360200655 l mu 1 13 10.57198250524861 l mu 1 14 12.10279678305558 l mu 2 0 -0.77489008059703 l mu 2 1 0.07425581814420 l mu 2 2 0.28194764654061 l mu 2 3 0.62511887591251 l mu 2 4 1.09265641486923 l mu 2 5 1.67943317157874 l mu 2 6 2.38177605833556 l mu 2 7 3.19702821317781 l mu 2 8 4.12309771318079 l mu 2 9 5.15819001483190 l mu 2 10 6.30074278965905 l mu 2 11 7.54944097664448 l mu 2 12 8.90326056404983 l mu 2 13 10.36150125398125 l mu 2 14 11.92377623211279 l mu 3 0 0.17436075424292 l mu 3 1 0.40707737965420 l mu 3 2 0.71134207107659 l mu 3 3 1.09876317873165 l mu 3 4 1.59168174266981 l mu 3 5 2.20006973376345 l mu 3 6 2.92403486846208 l mu 3 7 3.76197193629358 l mu 3 8 4.71265802566335 l mu 3 9 5.77519535641955 l mu 3 10 6.94862361864663 l mu 3 11 8.23169226645954 l mu 3 12 9.62286982240981 l mu 3 13 11.12055175869553 l mu 3 14 12.72336865832123 l mu 4 0 0.28266934378302 l mu 4 1 0.60103938192309 l mu 4 2 1.01160181820901 l mu 4 3 1.52224650017431 l mu 4 4 2.13984445435194 l mu 4 5 2.86976914749168 l mu 4 6 3.71212549275620 l mu 4 7 4.66397111642817 l mu 4 8 5.72196218234765 l mu 4 9 6.88289722930603 l mu 4 10 8.14428298499175 l mu 4 11 9.50588284658972 l mu 4 12 10.96943925949435 l mu 4 13 12.53613700086159 l mu 4 14 14.20580618001153 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15