***************************************************** ***************************************************** 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, B7.0opt1.pao # # # B2_opt.dat, B7.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name B7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile B7.0p # 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 7.0 # 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=-13.8368396733080 (Hartree) NormRD= 0.0003025670258 SCF= 2 Eeigen=-14.1404647910842 (Hartree) NormRD= 0.0041842322244 SCF= 3 Eeigen=-14.1403273396639 (Hartree) NormRD= 0.0041750110850 SCF= 4 Eeigen=-14.0749406304806 (Hartree) NormRD= 0.0009271880017 SCF= 5 Eeigen=-14.0455194870894 (Hartree) NormRD= 0.0001060616573 SCF= 6 Eeigen=-14.0394425489932 (Hartree) NormRD= 0.0000081070899 SCF= 7 Eeigen=-14.0384454150705 (Hartree) NormRD= 0.0000004364360 SCF= 8 Eeigen=-14.0382027747196 (Hartree) NormRD= 0.0000000169234 SCF= 9 Eeigen=-14.0381526031796 (Hartree) NormRD= 0.0000000005258 SCF= 10 Eeigen=-14.0381439985610 (Hartree) NormRD= 0.0000000000158 SCF= 11 Eeigen=-14.0381432643039 (Hartree) NormRD= 0.0000000000052 SCF= 12 Eeigen=-14.0381432577968 (Hartree) NormRD= 0.0000000000051 SCF= 13 Eeigen=-14.0381432568277 (Hartree) NormRD= 0.0000000000051 SCF= 14 Eeigen=-14.0381432558593 (Hartree) NormRD= 0.0000000000051 SCF= 15 Eeigen=-14.0381432548921 (Hartree) NormRD= 0.0000000000051 SCF= 16 Eeigen=-14.0381432539259 (Hartree) NormRD= 0.0000000000051 SCF= 17 Eeigen=-14.0381432529608 (Hartree) NormRD= 0.0000000000050 SCF= 18 Eeigen=-14.0381432519968 (Hartree) NormRD= 0.0000000000050 SCF= 19 Eeigen=-14.0381432510335 (Hartree) NormRD= 0.0000000000050 SCF= 20 Eeigen=-14.0381432500712 (Hartree) NormRD= 0.0000000000050 SCF= 21 Eeigen=-14.0381432491099 (Hartree) NormRD= 0.0000000000050 SCF= 22 Eeigen=-14.0381432481498 (Hartree) NormRD= 0.0000000000050 SCF= 23 Eeigen=-14.0381432471907 (Hartree) NormRD= 0.0000000000050 SCF= 24 Eeigen=-14.0381432462325 (Hartree) NormRD= 0.0000000000050 SCF= 25 Eeigen=-14.0381432452753 (Hartree) NormRD= 0.0000000000050 SCF= 26 Eeigen=-14.0381432443191 (Hartree) NormRD= 0.0000000000050 SCF= 27 Eeigen=-14.0381432433639 (Hartree) NormRD= 0.0000000000049 SCF= 28 Eeigen=-14.0381432424096 (Hartree) NormRD= 0.0000000000049 SCF= 29 Eeigen=-14.0381432414564 (Hartree) NormRD= 0.0000000000049 SCF= 30 Eeigen=-14.0381432405042 (Hartree) NormRD= 0.0000000000049 SCF= 31 Eeigen=-14.0381432395528 (Hartree) NormRD= 0.0000000000049 SCF= 32 Eeigen=-14.0381432386028 (Hartree) NormRD= 0.0000000000049 SCF= 33 Eeigen=-14.0381432376536 (Hartree) NormRD= 0.0000000000049 SCF= 34 Eeigen=-14.0381432367054 (Hartree) NormRD= 0.0000000000049 SCF= 35 Eeigen=-14.0381432357583 (Hartree) NormRD= 0.0000000000049 SCF= 36 Eeigen=-14.0381432348120 (Hartree) NormRD= 0.0000000000049 SCF= 37 Eeigen=-14.0381432338670 (Hartree) NormRD= 0.0000000000048 SCF= 38 Eeigen=-14.0381432329230 (Hartree) NormRD= 0.0000000000048 SCF= 39 Eeigen=-14.0381432319798 (Hartree) NormRD= 0.0000000000048 SCF= 40 Eeigen=-14.0381432310377 (Hartree) NormRD= 0.0000000000048 SCF= 41 Eeigen=-14.0381432300964 (Hartree) NormRD= 0.0000000000048 SCF= 42 Eeigen=-14.0381432291563 (Hartree) NormRD= 0.0000000000048 SCF= 43 Eeigen=-14.0381432282170 (Hartree) NormRD= 0.0000000000048 SCF= 44 Eeigen=-14.0381432272788 (Hartree) NormRD= 0.0000000000048 SCF= 45 Eeigen=-14.0381432263415 (Hartree) NormRD= 0.0000000000048 SCF= 46 Eeigen=-14.0381432254052 (Hartree) NormRD= 0.0000000000048 SCF= 47 Eeigen=-14.0381432244699 (Hartree) NormRD= 0.0000000000047 SCF= 48 Eeigen=-14.0381432235355 (Hartree) NormRD= 0.0000000000047 SCF= 49 Eeigen=-14.0381432226021 (Hartree) NormRD= 0.0000000000047 SCF= 50 Eeigen=-14.0381432216697 (Hartree) NormRD= 0.0000000000047 SCF= 51 Eeigen=-14.0381432207382 (Hartree) NormRD= 0.0000000000047 SCF= 52 Eeigen=-14.0381432198079 (Hartree) NormRD= 0.0000000000047 SCF= 53 Eeigen=-14.0381432188783 (Hartree) NormRD= 0.0000000000047 SCF= 54 Eeigen=-14.0381432179497 (Hartree) NormRD= 0.0000000000047 SCF= 55 Eeigen=-14.0381432170221 (Hartree) NormRD= 0.0000000000047 SCF= 56 Eeigen=-14.0381432160957 (Hartree) NormRD= 0.0000000000047 SCF= 57 Eeigen=-14.0381432151700 (Hartree) NormRD= 0.0000000000047 SCF= 58 Eeigen=-14.0381432142453 (Hartree) NormRD= 0.0000000000046 SCF= 59 Eeigen=-14.0381432133218 (Hartree) NormRD= 0.0000000000046 SCF= 60 Eeigen=-14.0381432123990 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -6.6205853682700 n= 2 l= 0 -0.3378634485458 n= 2 l= 1 -0.1212455787674 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -14.0381432123990 Ekin = 24.5375020751387 EHart = 11.6194052011628 Exc = -3.8077791193078 Eec = -56.9469434301949 Etot = Ekin + EHart + Exc + Eec Etot = -24.5978152732012 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.33786392974713 l mu 0 1 0.14125062373318 l mu 0 2 0.68241913908112 l mu 0 3 1.47151984781854 l mu 0 4 2.48174808594294 l mu 0 5 3.68906886640236 l mu 0 6 5.07380200198925 l mu 0 7 6.63451991050385 l mu 0 8 8.39391724637519 l mu 0 9 10.37708887612663 l mu 0 10 12.59130436918832 l mu 0 11 15.02929137552473 l mu 0 12 17.68012822687226 l mu 0 13 20.53635391235385 l mu 0 14 23.59666555668759 l mu 1 0 -0.12124072240881 l mu 1 1 0.22073985429103 l mu 1 2 0.74384027073097 l mu 1 3 1.49420609576621 l mu 1 4 2.46692212440480 l mu 1 5 3.65992534145324 l mu 1 6 5.07360981689208 l mu 1 7 6.70864237868970 l mu 1 8 8.56533128605142 l mu 1 9 10.64332589170624 l mu 1 10 12.94154314986009 l mu 1 11 15.45827993971997 l mu 1 12 18.19145801742807 l mu 1 13 21.13896076030583 l mu 1 14 24.29899021598388 l mu 2 0 0.22066923033856 l mu 2 1 0.64534207412880 l mu 2 2 1.29761960744338 l mu 2 3 2.17392250956216 l mu 2 4 3.27061051943245 l mu 2 5 4.58468232920935 l mu 2 6 6.11384036670281 l mu 2 7 7.85704171090101 l mu 2 8 9.81428616780820 l mu 2 9 11.98631544774222 l mu 2 10 14.37420570964894 l mu 2 11 16.97892421620786 l mu 2 12 19.80096526852356 l mu 2 13 22.84016429355690 l mu 2 14 26.09572920676709 l mu 3 0 0.41940679051281 l mu 3 1 0.98703290114708 l mu 3 2 1.76409851716271 l mu 3 3 2.76261915279080 l mu 3 4 3.98766367358193 l mu 3 5 5.43877660893593 l mu 3 6 7.10911525276369 l mu 3 7 8.99312642088567 l mu 3 8 11.09108454450282 l mu 3 9 13.40424416162917 l mu 3 10 15.92975705937863 l mu 3 11 18.66359239459939 l mu 3 12 21.60494624901151 l mu 3 13 24.75515589980525 l mu 3 14 28.11533979699433 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15