***************************************************** ***************************************************** 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 # # F_opt.dat, F6a_1.pao # # # NaF_opt.dat, F6b_2.pao # # # F2_opt.dat, F6c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name F6.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile F6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 9 max.occupied.N 2 total.electron 9.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # 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-14 # 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 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.50 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 0.1 # default=1.0 pcc.ratio.origin 9.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-52.5631662597970 (Hartree) NormRD= 0.0046794298304 SCF= 2 Eeigen=-53.0569153693717 (Hartree) NormRD= 0.0175754066585 SCF= 3 Eeigen=-53.0567833087148 (Hartree) NormRD= 0.0175431190472 SCF= 4 Eeigen=-52.9678602316856 (Hartree) NormRD= 0.0032143849332 SCF= 5 Eeigen=-52.9684356752187 (Hartree) NormRD= 0.0003054931959 SCF= 6 Eeigen=-52.9523366686809 (Hartree) NormRD= 0.0000163634711 SCF= 7 Eeigen=-52.9587417542812 (Hartree) NormRD= 0.0000012242333 SCF= 8 Eeigen=-52.9521543149694 (Hartree) NormRD= 0.0000003806599 SCF= 9 Eeigen=-52.9574831049579 (Hartree) NormRD= 0.0000002732551 SCF= 10 Eeigen=-52.9529319392729 (Hartree) NormRD= 0.0000001936187 SCF= 11 Eeigen=-52.9567795383703 (Hartree) NormRD= 0.0000001391122 SCF= 12 Eeigen=-52.9535205589583 (Hartree) NormRD= 0.0000000996932 SCF= 13 Eeigen=-52.9562799010704 (Hartree) NormRD= 0.0000000714873 SCF= 14 Eeigen=-52.9539433411374 (Hartree) NormRD= 0.0000000512545 SCF= 15 Eeigen=-52.9559217885176 (Hartree) NormRD= 0.0000000367493 SCF= 16 Eeigen=-52.9542465002389 (Hartree) NormRD= 0.0000000263489 SCF= 17 Eeigen=-52.9556650357202 (Hartree) NormRD= 0.0000000188920 SCF= 18 Eeigen=-52.9544638697691 (Hartree) NormRD= 0.0000000135454 SCF= 19 Eeigen=-52.9554809507404 (Hartree) NormRD= 0.0000000097119 SCF= 20 Eeigen=-52.9546197255369 (Hartree) NormRD= 0.0000000069634 SCF= 21 Eeigen=-52.9553489657075 (Hartree) NormRD= 0.0000000049927 SCF= 22 Eeigen=-52.9547314746294 (Hartree) NormRD= 0.0000000035797 SCF= 23 Eeigen=-52.9552543347224 (Hartree) NormRD= 0.0000000025666 SCF= 24 Eeigen=-52.9548115987707 (Hartree) NormRD= 0.0000000018403 SCF= 25 Eeigen=-52.9551864856910 (Hartree) NormRD= 0.0000000013195 SCF= 26 Eeigen=-52.9548690476288 (Hartree) NormRD= 0.0000000009460 SCF= 27 Eeigen=-52.9551378387927 (Hartree) NormRD= 0.0000000006783 SCF= 28 Eeigen=-52.9549225205517 (Hartree) NormRD= 0.0000000003786 SCF= 29 Eeigen=-52.9550316337414 (Hartree) NormRD= 0.0000000000130 SCF= 30 Eeigen=-52.9550239890352 (Hartree) NormRD= 0.0000000000039 SCF= 31 Eeigen=-52.9550239343878 (Hartree) NormRD= 0.0000000000039 SCF= 32 Eeigen=-52.9550239128269 (Hartree) NormRD= 0.0000000000039 SCF= 33 Eeigen=-52.9550238913165 (Hartree) NormRD= 0.0000000000039 SCF= 34 Eeigen=-52.9550238698557 (Hartree) NormRD= 0.0000000000038 SCF= 35 Eeigen=-52.9550238484436 (Hartree) NormRD= 0.0000000000038 SCF= 36 Eeigen=-52.9550238270812 (Hartree) NormRD= 0.0000000000038 SCF= 37 Eeigen=-52.9550238057689 (Hartree) NormRD= 0.0000000000038 SCF= 38 Eeigen=-52.9550237845054 (Hartree) NormRD= 0.0000000000038 SCF= 39 Eeigen=-52.9550237632909 (Hartree) NormRD= 0.0000000000038 SCF= 40 Eeigen=-52.9550237421251 (Hartree) NormRD= 0.0000000000037 SCF= 41 Eeigen=-52.9550237210085 (Hartree) NormRD= 0.0000000000037 SCF= 42 Eeigen=-52.9550236999402 (Hartree) NormRD= 0.0000000000037 SCF= 43 Eeigen=-52.9550236789209 (Hartree) NormRD= 0.0000000000037 SCF= 44 Eeigen=-52.9550236579504 (Hartree) NormRD= 0.0000000000037 SCF= 45 Eeigen=-52.9550236370280 (Hartree) NormRD= 0.0000000000037 SCF= 46 Eeigen=-52.9550236161545 (Hartree) NormRD= 0.0000000000036 SCF= 47 Eeigen=-52.9550235953288 (Hartree) NormRD= 0.0000000000036 SCF= 48 Eeigen=-52.9550235745506 (Hartree) NormRD= 0.0000000000036 SCF= 49 Eeigen=-52.9550235538208 (Hartree) NormRD= 0.0000000000036 SCF= 50 Eeigen=-52.9550235331392 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -24.3663619055586 n= 2 l= 0 -1.0960593602739 n= 2 l= 1 -0.4060362002948 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -52.9550235331392 Ekin = 99.6347333219868 EHart = 49.6900972505370 Exc = -10.2093701181321 Eec = -238.8517726708980 Etot = Ekin + EHart + Exc + Eec Etot = -99.7363122165062 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.09606540070501 l mu 0 1 0.11011730235007 l mu 0 2 0.74160936840233 l mu 0 3 1.72497198612076 l mu 0 4 3.02447489560203 l mu 0 5 4.61444173481114 l mu 0 6 6.48368843587900 l mu 0 7 8.63562481204096 l mu 0 8 11.08097963942789 l mu 0 9 13.82628671948080 l mu 0 10 16.86948217403721 l mu 0 11 20.20409589252662 l mu 0 12 23.82550666135653 l mu 0 13 27.73379090957155 l mu 0 14 31.93183197187278 l mu 1 0 -0.40604316390218 l mu 1 1 0.23735739243000 l mu 1 2 0.89757993248905 l mu 1 3 1.88868687013207 l mu 1 4 3.20504782217151 l mu 1 5 4.84328484530379 l mu 1 6 6.80016851843603 l mu 1 7 9.07032597771774 l mu 1 8 11.64587082359010 l mu 1 9 14.51795144584819 l mu 1 10 17.67942741200583 l mu 1 11 21.12744399926070 l mu 1 12 24.86399727949464 l mu 1 13 28.89352738825601 l mu 1 14 33.21922239656482 l mu 2 0 0.36786117124840 l mu 2 1 0.98367146878979 l mu 2 2 1.86446169943313 l mu 2 3 3.03448643873499 l mu 2 4 4.50329562496678 l mu 2 5 6.27697712512603 l mu 2 6 8.35942215009455 l mu 2 7 10.75190352364374 l mu 2 8 13.45298079712339 l mu 2 9 16.45880958958933 l mu 2 10 19.76426780774548 l mu 2 11 23.36463538241933 l mu 2 12 27.25703603389854 l mu 2 13 31.44080593183693 l mu 2 14 35.91658269533781 l mu 3 0 0.63204393865655 l mu 3 1 1.49867329110624 l mu 3 2 2.72953071162040 l mu 3 3 4.26422378636784 l mu 3 4 5.93960078107432 l mu 3 5 7.78500507277651 l mu 3 6 9.99300343409116 l mu 3 7 12.50599756723584 l mu 3 8 15.30255782215429 l mu 3 9 18.42982844401380 l mu 3 10 21.85904675045040 l mu 3 11 25.57615140789898 l mu 3 12 29.59666881754600 l mu 3 13 33.91273256590530 l mu 3 14 38.52164411978629 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15