***************************************************** ***************************************************** 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 # # Ca_opt.dat, Ca11a_1.pao # # # Cafcc_opt.dat, Ca11b_1.pao # # # CaO_opt.dat, Ca11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ca11.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ca11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 20 max.occupied.N 4 total.electron 20.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # 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 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 0.06 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-403.9088853751790 (Hartree) NormRD= 0.9643886591969 SCF= 2 Eeigen=-404.4135359402648 (Hartree) NormRD= 1.1151601002845 SCF= 3 Eeigen=-404.4154848421322 (Hartree) NormRD= 1.1139053347413 SCF= 4 Eeigen=-404.5784111108817 (Hartree) NormRD= 0.0429179404025 SCF= 5 Eeigen=-404.1530308180216 (Hartree) NormRD= 0.0014938180188 SCF= 6 Eeigen=-404.2382767317627 (Hartree) NormRD= 0.0000654618289 SCF= 7 Eeigen=-404.1948305608148 (Hartree) NormRD= 0.0000023523821 SCF= 8 Eeigen=-404.2069182480485 (Hartree) NormRD= 0.0000001679305 SCF= 9 Eeigen=-404.2019291105281 (Hartree) NormRD= 0.0000000098981 SCF= 10 Eeigen=-404.2034816734670 (Hartree) NormRD= 0.0000000012310 SCF= 11 Eeigen=-404.2028868702953 (Hartree) NormRD= 0.0000000001223 SCF= 12 Eeigen=-404.2030809327335 (Hartree) NormRD= 0.0000000000159 SCF= 13 Eeigen=-404.2030721429171 (Hartree) NormRD= 0.0000000000111 SCF= 14 Eeigen=-404.2030720259592 (Hartree) NormRD= 0.0000000000111 SCF= 15 Eeigen=-404.2030719509431 (Hartree) NormRD= 0.0000000000110 SCF= 16 Eeigen=-404.2030718760537 (Hartree) NormRD= 0.0000000000110 SCF= 17 Eeigen=-404.2030718012945 (Hartree) NormRD= 0.0000000000110 SCF= 18 Eeigen=-404.2030717266586 (Hartree) NormRD= 0.0000000000109 SCF= 19 Eeigen=-404.2030716521455 (Hartree) NormRD= 0.0000000000109 SCF= 20 Eeigen=-404.2030715777585 (Hartree) NormRD= 0.0000000000109 SCF= 21 Eeigen=-404.2030715034949 (Hartree) NormRD= 0.0000000000108 SCF= 22 Eeigen=-404.2030714293491 (Hartree) NormRD= 0.0000000000108 SCF= 23 Eeigen=-404.2030713553325 (Hartree) NormRD= 0.0000000000108 SCF= 24 Eeigen=-404.2030712814390 (Hartree) NormRD= 0.0000000000107 SCF= 25 Eeigen=-404.2030712076678 (Hartree) NormRD= 0.0000000000107 SCF= 26 Eeigen=-404.2030711340158 (Hartree) NormRD= 0.0000000000106 SCF= 27 Eeigen=-404.2030710604902 (Hartree) NormRD= 0.0000000000106 SCF= 28 Eeigen=-404.2030709870850 (Hartree) NormRD= 0.0000000000106 SCF= 29 Eeigen=-404.2030709138041 (Hartree) NormRD= 0.0000000000105 SCF= 30 Eeigen=-404.2030708406452 (Hartree) NormRD= 0.0000000000105 SCF= 31 Eeigen=-404.2030707676067 (Hartree) NormRD= 0.0000000000105 SCF= 32 Eeigen=-404.2030706946907 (Hartree) NormRD= 0.0000000000104 SCF= 33 Eeigen=-404.2030706218976 (Hartree) NormRD= 0.0000000000104 SCF= 34 Eeigen=-404.2030705492230 (Hartree) NormRD= 0.0000000000104 SCF= 35 Eeigen=-404.2030704766707 (Hartree) NormRD= 0.0000000000103 SCF= 36 Eeigen=-404.2030704042392 (Hartree) NormRD= 0.0000000000103 SCF= 37 Eeigen=-404.2030703319308 (Hartree) NormRD= 0.0000000000103 SCF= 38 Eeigen=-404.2030702597398 (Hartree) NormRD= 0.0000000000102 SCF= 39 Eeigen=-404.2030701876687 (Hartree) NormRD= 0.0000000000102 SCF= 40 Eeigen=-404.2030701157189 (Hartree) NormRD= 0.0000000000102 SCF= 41 Eeigen=-404.2030700438928 (Hartree) NormRD= 0.0000000000101 SCF= 42 Eeigen=-404.2030699721834 (Hartree) NormRD= 0.0000000000101 SCF= 43 Eeigen=-404.2030699005917 (Hartree) NormRD= 0.0000000000101 SCF= 44 Eeigen=-404.2030698291201 (Hartree) NormRD= 0.0000000000100 SCF= 45 Eeigen=-404.2030697577702 (Hartree) NormRD= 0.0000000000100 SCF= 46 Eeigen=-404.2030696865346 (Hartree) NormRD= 0.0000000000100 SCF= 47 Eeigen=-404.2030696154233 (Hartree) NormRD= 0.0000000000099 SCF= 48 Eeigen=-404.2030695444239 (Hartree) NormRD= 0.0000000000099 SCF= 49 Eeigen=-404.2030694735450 (Hartree) NormRD= 0.0000000000099 SCF= 50 Eeigen=-404.2030694027831 (Hartree) NormRD= 0.0000000000098 SCF= 51 Eeigen=-404.2030693321370 (Hartree) NormRD= 0.0000000000098 SCF= 52 Eeigen=-404.2030692616124 (Hartree) NormRD= 0.0000000000098 SCF= 53 Eeigen=-404.2030691912037 (Hartree) NormRD= 0.0000000000097 SCF= 54 Eeigen=-404.2030691209148 (Hartree) NormRD= 0.0000000000097 SCF= 55 Eeigen=-404.2030690507406 (Hartree) NormRD= 0.0000000000097 SCF= 56 Eeigen=-404.2030689806872 (Hartree) NormRD= 0.0000000000096 SCF= 57 Eeigen=-404.2030689107452 (Hartree) NormRD= 0.0000000000096 SCF= 58 Eeigen=-404.2030688409195 (Hartree) NormRD= 0.0000000000096 SCF= 59 Eeigen=-404.2030687712172 (Hartree) NormRD= 0.0000000000095 SCF= 60 Eeigen=-404.2030687016280 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -145.0558344173185 n= 2 l= 0 -15.2174944051623 n= 2 l= 1 -12.2958514271228 n= 3 l= 0 -1.7266093992213 n= 3 l= 1 -1.0260007226923 n= 4 l= 0 -0.1360396796666 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -404.2030687016280 Ekin = 685.0387611614582 EHart = 286.5416436364737 Exc = -35.9732098768256 Eec = -1615.8633848250563 Etot = Ekin + EHart + Exc + Eec Etot = -680.2561899039499 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.72662881107487 l mu 0 1 -0.13723815155862 l mu 0 2 0.06285022982215 l mu 0 3 0.31061682877961 l mu 0 4 0.66517345292603 l mu 0 5 1.12112144000249 l mu 0 6 1.67325397167667 l mu 0 7 2.31796440709227 l mu 0 8 3.05124160736270 l mu 0 9 3.86956254340867 l mu 0 10 4.77043022335292 l mu 0 11 5.75166009471077 l mu 0 12 6.81094125291497 l mu 0 13 7.94681598030363 l mu 0 14 9.16008295049574 l mu 1 0 -1.02600397638060 l mu 1 1 -0.04599561722028 l mu 1 2 0.12444872311703 l mu 1 3 0.39140595435394 l mu 1 4 0.75696765396213 l mu 1 5 1.21973555676574 l mu 1 6 1.77614487165049 l mu 1 7 2.42393123274337 l mu 1 8 3.16051641797305 l mu 1 9 3.98375905369555 l mu 1 10 4.89308436207428 l mu 1 11 5.88880993697595 l mu 1 12 6.97088884839806 l mu 1 13 8.13871470349660 l mu 1 14 9.39182583950422 l mu 2 0 -0.06856771073438 l mu 2 1 0.07343528817107 l mu 2 2 0.26224038573543 l mu 2 3 0.55392954549939 l mu 2 4 0.93570468389458 l mu 2 5 1.40506950395323 l mu 2 6 1.96281543334510 l mu 2 7 2.61034995384962 l mu 2 8 3.34799129352271 l mu 2 9 4.17471923081245 l mu 2 10 5.09018181768702 l mu 2 11 6.09502819404270 l mu 2 12 7.18964095139484 l mu 2 13 8.37346891184197 l mu 2 14 9.64561514291573 l mu 3 0 0.13363520035385 l mu 3 1 0.33533402296447 l mu 3 2 0.62762393570148 l mu 3 3 0.99748767957791 l mu 3 4 1.44310105139779 l mu 3 5 1.97069190332554 l mu 3 6 2.58434022853854 l mu 3 7 3.28402350704383 l mu 3 8 4.06888445115288 l mu 3 9 4.93998049239687 l mu 3 10 5.89845195426402 l mu 3 11 6.94402706052703 l mu 3 12 8.07613827462048 l mu 3 13 9.29507125662235 l mu 3 14 10.60145499911442 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15