***************************************************** ***************************************************** 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 2 # # Dy_opt8.dat, Dy8a_1.pao # # # Dyfcc_opt8.dat, Dy8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Dy8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Dy8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 66 max.occupied.N 6 total.electron 66.0 valence.electron 20.0 # # 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 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 0.700 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 100 # 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-8473.0482969713084 (Hartree) NormRD=101701.3936663076165 SCF= 2 Eeigen=-8197.1594500895280 (Hartree) NormRD=97130.3123558721709 SCF= 3 Eeigen=-8187.1549349357165 (Hartree) NormRD=92572.9924477469176 SCF= 4 Eeigen=-8291.2378143483038 (Hartree) NormRD=23120.2340970291443 SCF= 5 Eeigen=-7578.1179826309681 (Hartree) NormRD=2481.9168542243792 SCF= 6 Eeigen=-7546.3298260930897 (Hartree) NormRD=204.6376892861620 SCF= 7 Eeigen=-7443.5719152733145 (Hartree) NormRD= 37.1477614313812 SCF= 8 Eeigen=-7892.8420601154348 (Hartree) NormRD= 53.2321724127648 SCF= 9 Eeigen=-7648.4381828506002 (Hartree) NormRD= 7.4527848492437 SCF= 10 Eeigen=-7523.2582358715390 (Hartree) NormRD= 1.2553592196825 SCF= 11 Eeigen=-7487.7073377929901 (Hartree) NormRD= 0.5639486347620 SCF= 12 Eeigen=-7491.2915641171949 (Hartree) NormRD= 0.0911206534461 SCF= 13 Eeigen=-7474.5256113960104 (Hartree) NormRD= 0.1838048262177 SCF= 14 Eeigen=-7484.7519043412613 (Hartree) NormRD= 0.0007476946737 SCF= 15 Eeigen=-7484.3457712371228 (Hartree) NormRD= 0.0004191343741 SCF= 16 Eeigen=-7484.2316450737062 (Hartree) NormRD= 0.0000854741792 SCF= 17 Eeigen=-7484.2961739695738 (Hartree) NormRD= 0.0000135368267 SCF= 18 Eeigen=-7484.1419879914738 (Hartree) NormRD= 0.0000162069064 SCF= 19 Eeigen=-7484.2687375284404 (Hartree) NormRD= 0.0000014913853 SCF= 20 Eeigen=-7484.2309134436846 (Hartree) NormRD= 0.0000003714958 SCF= 21 Eeigen=-7484.2526972303649 (Hartree) NormRD= 0.0000001872278 SCF= 22 Eeigen=-7484.2260757325184 (Hartree) NormRD= 0.0000004962111 SCF= 23 Eeigen=-7484.2397968527484 (Hartree) NormRD= 0.0000000294849 SCF= 24 Eeigen=-7484.2432109033070 (Hartree) NormRD= 0.0000000028575 SCF= 25 Eeigen=-7484.2439732388439 (Hartree) NormRD= 0.0000000011449 SCF= 26 Eeigen=-7484.2442029076574 (Hartree) NormRD= 0.0000000004482 SCF= 27 Eeigen=-7484.2442308307091 (Hartree) NormRD= 0.0000000001550 SCF= 28 Eeigen=-7484.2442924842981 (Hartree) NormRD= 0.0000000000996 SCF= 29 Eeigen=-7484.2442952337051 (Hartree) NormRD= 0.0000000000939 SCF= 30 Eeigen=-7484.2442954228709 (Hartree) NormRD= 0.0000000000941 SCF= 31 Eeigen=-7484.2442953874615 (Hartree) NormRD= 0.0000000000943 SCF= 32 Eeigen=-7484.2442953411664 (Hartree) NormRD= 0.0000000000944 SCF= 33 Eeigen=-7484.2442952903375 (Hartree) NormRD= 0.0000000000943 SCF= 34 Eeigen=-7484.2442952377351 (Hartree) NormRD= 0.0000000000941 SCF= 35 Eeigen=-7484.2442951846006 (Hartree) NormRD= 0.0000000000940 SCF= 36 Eeigen=-7484.2442951315124 (Hartree) NormRD= 0.0000000000938 SCF= 37 Eeigen=-7484.2442950787099 (Hartree) NormRD= 0.0000000000936 SCF= 38 Eeigen=-7484.2442950263894 (Hartree) NormRD= 0.0000000000934 SCF= 39 Eeigen=-7484.2442949745546 (Hartree) NormRD= 0.0000000000933 SCF= 40 Eeigen=-7484.2442949232227 (Hartree) NormRD= 0.0000000000931 SCF= 41 Eeigen=-7484.2442948723265 (Hartree) NormRD= 0.0000000000929 SCF= 42 Eeigen=-7484.2442948219705 (Hartree) NormRD= 0.0000000000927 SCF= 43 Eeigen=-7484.2442947720128 (Hartree) NormRD= 0.0000000000925 SCF= 44 Eeigen=-7484.2442947226073 (Hartree) NormRD= 0.0000000000923 SCF= 45 Eeigen=-7484.2442946736537 (Hartree) NormRD= 0.0000000000922 SCF= 46 Eeigen=-7484.2442946252850 (Hartree) NormRD= 0.0000000000920 SCF= 47 Eeigen=-7484.2442945772927 (Hartree) NormRD= 0.0000000000918 SCF= 48 Eeigen=-7484.2442945298117 (Hartree) NormRD= 0.0000000000916 SCF= 49 Eeigen=-7484.2442944828217 (Hartree) NormRD= 0.0000000000914 SCF= 50 Eeigen=-7484.2442944362865 (Hartree) NormRD= 0.0000000000912 SCF= 51 Eeigen=-7484.2442943902197 (Hartree) NormRD= 0.0000000000911 SCF= 52 Eeigen=-7484.2442943446204 (Hartree) NormRD= 0.0000000000909 SCF= 53 Eeigen=-7484.2442942995640 (Hartree) NormRD= 0.0000000000907 SCF= 54 Eeigen=-7484.2442942549833 (Hartree) NormRD= 0.0000000000905 SCF= 55 Eeigen=-7484.2442942108610 (Hartree) NormRD= 0.0000000000903 SCF= 56 Eeigen=-7484.2442941672089 (Hartree) NormRD= 0.0000000000902 SCF= 57 Eeigen=-7484.2442941239160 (Hartree) NormRD= 0.0000000000900 SCF= 58 Eeigen=-7484.2442940812243 (Hartree) NormRD= 0.0000000000898 SCF= 59 Eeigen=-7484.2442940389419 (Hartree) NormRD= 0.0000000000896 SCF= 60 Eeigen=-7484.2442939971679 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1968.8062240468194 n= 2 l= 0 -327.7982364456226 n= 2 l= 1 -291.0008974604360 n= 3 l= 0 -72.9467822955235 n= 3 l= 1 -61.6373675801795 n= 3 l= 2 -47.0451815261149 n= 4 l= 0 -14.4051411297535 n= 4 l= 1 -10.6787087770020 n= 4 l= 2 -5.5911998283518 n= 4 l= 3 -0.0884735433349 n= 5 l= 0 -1.7668090992233 n= 5 l= 1 -0.9037320614879 n= 6 l= 0 -0.1125618553180 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7484.2442939971679 Ekin = 13213.3232851499688 EHart = 4748.2812377538057 Exc = -261.3813223236557 Eec = -29854.3987705082218 Etot = Ekin + EHart + Exc + Eec Etot = -12154.1755699281020 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.76683181754500 l mu 0 1 -0.11392487451562 l mu 0 2 -0.01722288877720 l mu 0 3 0.51062195519939 l mu 0 4 1.26039008858732 l mu 0 5 2.20424428473685 l mu 0 6 3.32697507884649 l mu 0 7 4.61521867366887 l mu 0 8 6.05410751913928 l mu 0 9 7.62918192547064 l mu 0 10 9.33368380698403 l mu 0 11 11.17309978285670 l mu 0 12 13.16171855325071 l mu 0 13 15.31208492549263 l mu 0 14 17.62859200207939 l mu 1 0 -0.90374191377910 l mu 1 1 -0.26778303661211 l mu 1 2 0.12000324092047 l mu 1 3 0.68780186253667 l mu 1 4 1.46851566570867 l mu 1 5 2.43828884232934 l mu 1 6 3.58420086160368 l mu 1 7 4.89592324924925 l mu 1 8 6.36582937740381 l mu 1 9 7.98880213985790 l mu 1 10 9.76485069444763 l mu 1 11 11.69749145275853 l mu 1 12 13.79004874663378 l mu 1 13 16.04396516225221 l mu 1 14 18.45886953088999 l mu 2 0 -0.48234730542550 l mu 2 1 -0.04048807613737 l mu 2 2 0.38811791733510 l mu 2 3 1.02062138729513 l mu 2 4 1.84061408554880 l mu 2 5 2.83819184164023 l mu 2 6 4.00689733869394 l mu 2 7 5.34244485649637 l mu 2 8 6.84504297868800 l mu 2 9 8.51478738360180 l mu 2 10 10.35041533104841 l mu 2 11 12.35019825551697 l mu 2 12 14.51248279103217 l mu 2 13 16.83661407326058 l mu 2 14 19.32291062751749 l mu 3 0 -0.08847367322937 l mu 3 1 0.03353568867177 l mu 3 2 0.39973388397820 l mu 3 3 0.96976308984823 l mu 3 4 1.75457197254739 l mu 3 5 2.74285237384352 l mu 3 6 3.91586169449050 l mu 3 7 5.24965593824413 l mu 3 8 6.72572187611458 l mu 3 9 8.34774157199714 l mu 3 10 10.14234093078456 l mu 3 11 12.12778184361075 l mu 3 12 14.29898353427783 l mu 3 13 16.64225343668684 l mu 3 14 19.15018116499088 l mu 4 0 0.22876700738962 l mu 4 1 0.68737361480916 l mu 4 2 1.32564929480375 l mu 4 3 2.13115046574500 l mu 4 4 3.09274290698295 l mu 4 5 4.20167683543366 l mu 4 6 5.47059691601299 l mu 4 7 6.91343005359374 l mu 4 8 8.53011614143740 l mu 4 9 10.32113734396849 l mu 4 10 12.28902343996597 l mu 4 11 14.43101091454416 l mu 4 12 16.74132724147824 l mu 4 13 19.21663254111431 l mu 4 14 21.85644007106671 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15