***************************************************** ***************************************************** 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 # # Re_opt7.dat, Re7a_1.pao # # # Refcc_opt7.dat, Re7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Re7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Re7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type PAO # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 75 max.occupied.N 6 total.electron 75.0 valence.electron 15.0 # # 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 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 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-15 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 2.10 # 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 0.25 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 6000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2628.4589097766739 n= 2 l= 0 -455.6127892906309 n= 2 l= 1 -397.9035922099301 n= 3 l= 0 -105.4717810949272 n= 3 l= 1 -88.4360110763552 n= 3 l= 2 -69.0284575353133 n= 4 l= 0 -21.9931682287668 n= 4 l= 1 -16.3989641760777 n= 4 l= 2 -9.3535991208354 n= 4 l= 3 -1.5363632833949 n= 5 l= 0 -3.1054780893719 n= 5 l= 1 -1.7062891010122 n= 5 l= 2 -0.1793098283849 n= 6 l= 0 -0.2000619648396 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10262.5797179416131 Ekin = 18631.0719112332445 EHart = 6522.5632776724624 Exc = -327.9750411227059 Eec = -41512.4408236161544 Etot = Ekin + EHart + Exc + Eec Etot = -16686.7806758331535 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.10551065216425 l mu 0 1 -0.20673867888352 l mu 0 2 -0.02511250968001 l mu 0 3 0.63682798248185 l mu 0 4 1.58825355228116 l mu 0 5 2.79135518031163 l mu 0 6 4.22252260396630 l mu 0 7 5.85893141912400 l mu 0 8 7.68205944404475 l mu 0 9 9.68583914958130 l mu 0 10 11.88120297222132 l mu 0 11 14.28601405622661 l mu 0 12 16.91016161402268 l mu 0 13 19.75276723905809 l mu 0 14 22.80906501561387 l mu 1 0 -1.70631315027713 l mu 1 1 -0.34249400964133 l mu 1 2 0.15248366291782 l mu 1 3 0.87770653908266 l mu 1 4 1.87979170186504 l mu 1 5 3.13139088431228 l mu 1 6 4.61533818848546 l mu 1 7 6.31727344322749 l mu 1 8 8.22724138524264 l mu 1 9 10.34171821868020 l mu 1 10 12.66327048333340 l mu 1 11 15.19667605177434 l mu 1 12 17.94448332628642 l mu 1 13 20.90571929708936 l mu 1 14 24.07786135634575 l mu 2 0 -0.17930808682209 l mu 2 1 -0.03368509360977 l mu 2 2 0.49104287958085 l mu 2 3 1.30127396068041 l mu 2 4 2.36381819676401 l mu 2 5 3.66453311359113 l mu 2 6 5.19365737210234 l mu 2 7 6.94514501757184 l mu 2 8 8.91623018715072 l mu 2 9 11.10618933268644 l mu 2 10 13.51437331920432 l mu 2 11 16.13923250440944 l mu 2 12 18.97883862517372 l mu 2 13 22.03190103020280 l mu 2 14 25.29808325668245 l mu 3 0 0.10912796717564 l mu 3 1 0.57577991137371 l mu 3 2 1.29691502807256 l mu 3 3 2.23638406514485 l mu 3 4 3.39516244416470 l mu 3 5 4.78958870954654 l mu 3 6 6.42091538974531 l mu 3 7 8.28660419870037 l mu 3 8 10.38432658710972 l mu 3 9 12.70833427738071 l mu 3 10 15.25384477820975 l mu 3 11 18.01647245104843 l mu 3 12 20.99164251421606 l mu 3 13 24.17673865426106 l mu 3 14 27.57043579885411 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15