***************************************************** ***************************************************** 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 # # B_opt.dat, B9.0opt1.pao # # # B2_opt.dat, B9.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name B9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile B9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 5 max.occupied.N 2 total.electron 5.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 4 Blochl.projector.num 5 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 70 # 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 0.15 # 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 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 50.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.75 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-13.8407775023959 (Hartree) NormRD= 0.0002900685292 SCF= 2 Eeigen=-14.1437892845860 (Hartree) NormRD= 0.0040553805396 SCF= 3 Eeigen=-14.1437188085483 (Hartree) NormRD= 0.0040467522366 SCF= 4 Eeigen=-14.1068390182887 (Hartree) NormRD= 0.0008898577354 SCF= 5 Eeigen=-14.0906898280646 (Hartree) NormRD= 0.0000959462488 SCF= 6 Eeigen=-14.0871131955823 (Hartree) NormRD= 0.0000064533983 SCF= 7 Eeigen=-14.0862828581375 (Hartree) NormRD= 0.0000002961357 SCF= 8 Eeigen=-14.0860941208234 (Hartree) NormRD= 0.0000000102662 SCF= 9 Eeigen=-14.0860621225725 (Hartree) NormRD= 0.0000000003057 SCF= 10 Eeigen=-14.0860567833029 (Hartree) NormRD= 0.0000000000093 SCF= 11 Eeigen=-14.0860565658628 (Hartree) NormRD= 0.0000000000053 SCF= 12 Eeigen=-14.0860565643308 (Hartree) NormRD= 0.0000000000053 SCF= 13 Eeigen=-14.0860565636610 (Hartree) NormRD= 0.0000000000052 SCF= 14 Eeigen=-14.0860565629917 (Hartree) NormRD= 0.0000000000052 SCF= 15 Eeigen=-14.0860565623231 (Hartree) NormRD= 0.0000000000052 SCF= 16 Eeigen=-14.0860565616552 (Hartree) NormRD= 0.0000000000052 SCF= 17 Eeigen=-14.0860565609879 (Hartree) NormRD= 0.0000000000052 SCF= 18 Eeigen=-14.0860565603214 (Hartree) NormRD= 0.0000000000052 SCF= 19 Eeigen=-14.0860565596557 (Hartree) NormRD= 0.0000000000052 SCF= 20 Eeigen=-14.0860565589906 (Hartree) NormRD= 0.0000000000052 SCF= 21 Eeigen=-14.0860565583262 (Hartree) NormRD= 0.0000000000052 SCF= 22 Eeigen=-14.0860565576625 (Hartree) NormRD= 0.0000000000052 SCF= 23 Eeigen=-14.0860565569993 (Hartree) NormRD= 0.0000000000051 SCF= 24 Eeigen=-14.0860565563368 (Hartree) NormRD= 0.0000000000051 SCF= 25 Eeigen=-14.0860565556749 (Hartree) NormRD= 0.0000000000051 SCF= 26 Eeigen=-14.0860565550139 (Hartree) NormRD= 0.0000000000051 SCF= 27 Eeigen=-14.0860565543535 (Hartree) NormRD= 0.0000000000051 SCF= 28 Eeigen=-14.0860565536939 (Hartree) NormRD= 0.0000000000051 SCF= 29 Eeigen=-14.0860565530348 (Hartree) NormRD= 0.0000000000051 SCF= 30 Eeigen=-14.0860565523762 (Hartree) NormRD= 0.0000000000051 SCF= 31 Eeigen=-14.0860565517186 (Hartree) NormRD= 0.0000000000051 SCF= 32 Eeigen=-14.0860565510614 (Hartree) NormRD= 0.0000000000051 SCF= 33 Eeigen=-14.0860565504049 (Hartree) NormRD= 0.0000000000050 SCF= 34 Eeigen=-14.0860565497491 (Hartree) NormRD= 0.0000000000050 SCF= 35 Eeigen=-14.0860565490939 (Hartree) NormRD= 0.0000000000050 SCF= 36 Eeigen=-14.0860565484392 (Hartree) NormRD= 0.0000000000050 SCF= 37 Eeigen=-14.0860565477855 (Hartree) NormRD= 0.0000000000050 SCF= 38 Eeigen=-14.0860565471322 (Hartree) NormRD= 0.0000000000050 SCF= 39 Eeigen=-14.0860565464798 (Hartree) NormRD= 0.0000000000050 SCF= 40 Eeigen=-14.0860565458278 (Hartree) NormRD= 0.0000000000050 SCF= 41 Eeigen=-14.0860565451766 (Hartree) NormRD= 0.0000000000050 SCF= 42 Eeigen=-14.0860565445261 (Hartree) NormRD= 0.0000000000050 SCF= 43 Eeigen=-14.0860565438761 (Hartree) NormRD= 0.0000000000049 SCF= 44 Eeigen=-14.0860565432267 (Hartree) NormRD= 0.0000000000049 SCF= 45 Eeigen=-14.0860565425781 (Hartree) NormRD= 0.0000000000049 SCF= 46 Eeigen=-14.0860565419303 (Hartree) NormRD= 0.0000000000049 SCF= 47 Eeigen=-14.0860565412829 (Hartree) NormRD= 0.0000000000049 SCF= 48 Eeigen=-14.0860565406362 (Hartree) NormRD= 0.0000000000049 SCF= 49 Eeigen=-14.0860565399903 (Hartree) NormRD= 0.0000000000049 SCF= 50 Eeigen=-14.0860565393452 (Hartree) NormRD= 0.0000000000049 SCF= 51 Eeigen=-14.0860565387004 (Hartree) NormRD= 0.0000000000049 SCF= 52 Eeigen=-14.0860565380564 (Hartree) NormRD= 0.0000000000049 SCF= 53 Eeigen=-14.0860565374131 (Hartree) NormRD= 0.0000000000048 SCF= 54 Eeigen=-14.0860565367703 (Hartree) NormRD= 0.0000000000048 SCF= 55 Eeigen=-14.0860565361282 (Hartree) NormRD= 0.0000000000048 SCF= 56 Eeigen=-14.0860565354868 (Hartree) NormRD= 0.0000000000048 SCF= 57 Eeigen=-14.0860565348461 (Hartree) NormRD= 0.0000000000048 SCF= 58 Eeigen=-14.0860565342059 (Hartree) NormRD= 0.0000000000048 SCF= 59 Eeigen=-14.0860565335665 (Hartree) NormRD= 0.0000000000048 SCF= 60 Eeigen=-14.0860565329275 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -6.6324646193257 n= 2 l= 0 -0.3452720458891 n= 2 l= 1 -0.1305832024980 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -14.0860565329275 Ekin = 24.5141590064829 EHart = 11.5725375255954 Exc = -3.7994016537301 Eec = -56.8887197856974 Etot = Ekin + EHart + Exc + Eec Etot = -24.6014249073491 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.34527229185349 l mu 0 1 0.04833089597349 l mu 0 2 0.34895282165984 l mu 0 3 0.80328505100183 l mu 0 4 1.39986063655103 l mu 0 5 2.12932860804152 l mu 0 6 2.98309472112481 l mu 0 7 3.95282862025418 l mu 0 8 5.03234359165332 l mu 0 9 6.22148821576287 l mu 0 10 7.52775894916811 l mu 0 11 8.96168034860551 l mu 0 12 10.53015758253587 l mu 0 13 12.23433455175850 l mu 0 14 14.07151270587756 l mu 1 0 -0.13057741708156 l mu 1 1 0.10554205609948 l mu 1 2 0.40831109981948 l mu 1 3 0.84852936085652 l mu 1 4 1.42316608739811 l mu 1 5 2.12986130091954 l mu 1 6 2.96740836619645 l mu 1 7 3.93566713322987 l mu 1 8 5.03482878032944 l mu 1 9 6.26510765550354 l mu 1 10 7.62662837066289 l mu 1 11 9.11935407741714 l mu 1 12 10.74305228651438 l mu 1 13 12.49729682424979 l mu 1 14 14.38149540004159 l mu 2 0 0.13204659936405 l mu 2 1 0.38553295566348 l mu 2 2 0.76729827673303 l mu 2 3 1.28454633140414 l mu 2 4 1.93432699089745 l mu 2 5 2.71514053461785 l mu 2 6 3.62591429282513 l mu 2 7 4.66559853103219 l mu 2 8 5.83344958760386 l mu 2 9 7.12907456395047 l mu 2 10 8.55238026387978 l mu 2 11 10.10351673261453 l mu 2 12 11.78280022926643 l mu 2 13 13.59062190620919 l mu 2 14 15.52734982696117 l mu 3 0 0.25188846311221 l mu 3 1 0.59329175648765 l mu 3 2 1.05624769255029 l mu 3 3 1.64669938268448 l mu 3 4 2.36828099323488 l mu 3 5 3.22298002219169 l mu 3 6 4.21185176909484 l mu 3 7 5.33369317199524 l mu 3 8 6.58564514180992 l mu 3 9 7.96523791477036 l mu 3 10 9.47192937166611 l mu 3 11 11.10665299427403 l mu 3 12 12.86993374684964 l mu 3 13 14.76076574432870 l mu 3 14 16.77736008547814 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15