***************************************************** ***************************************************** 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 # # Na_opt.dat, Na11a_1.pao # # # Nabcc_opt.dat, Na11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Na11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Na11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 11 max.occupied.N 3 total.electron 11.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 0.050 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.30 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.08 # 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 30.000 # 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=-86.5137989718746 (Hartree) NormRD= 0.0162543030825 SCF= 2 Eeigen=-87.0461274980744 (Hartree) NormRD= 0.0387595085402 SCF= 3 Eeigen=-87.0454227923101 (Hartree) NormRD= 0.0386864878640 SCF= 4 Eeigen=-86.6731108073182 (Hartree) NormRD= 0.0077253976976 SCF= 5 Eeigen=-86.5428725385660 (Hartree) NormRD= 0.0007570738843 SCF= 6 Eeigen=-86.4975225866243 (Hartree) NormRD= 0.0000423675423 SCF= 7 Eeigen=-86.4908424163633 (Hartree) NormRD= 0.0000016624570 SCF= 8 Eeigen=-86.4883778136509 (Hartree) NormRD= 0.0000000510806 SCF= 9 Eeigen=-86.4888673573887 (Hartree) NormRD= 0.0000000046163 SCF= 10 Eeigen=-86.4884130221183 (Hartree) NormRD= 0.0000000009985 SCF= 11 Eeigen=-86.4886708711439 (Hartree) NormRD= 0.0000000003864 SCF= 12 Eeigen=-86.4885075508913 (Hartree) NormRD= 0.0000000001445 SCF= 13 Eeigen=-86.4885462403231 (Hartree) NormRD= 0.0000000000203 SCF= 14 Eeigen=-86.4885483358012 (Hartree) NormRD= 0.0000000000168 SCF= 15 Eeigen=-86.4885483785366 (Hartree) NormRD= 0.0000000000168 SCF= 16 Eeigen=-86.4885484211694 (Hartree) NormRD= 0.0000000000167 SCF= 17 Eeigen=-86.4885484637151 (Hartree) NormRD= 0.0000000000166 SCF= 18 Eeigen=-86.4885485061754 (Hartree) NormRD= 0.0000000000166 SCF= 19 Eeigen=-86.4885485485488 (Hartree) NormRD= 0.0000000000165 SCF= 20 Eeigen=-86.4885485908366 (Hartree) NormRD= 0.0000000000164 SCF= 21 Eeigen=-86.4885486330386 (Hartree) NormRD= 0.0000000000164 SCF= 22 Eeigen=-86.4885486751556 (Hartree) NormRD= 0.0000000000163 SCF= 23 Eeigen=-86.4885487171866 (Hartree) NormRD= 0.0000000000162 SCF= 24 Eeigen=-86.4885487591324 (Hartree) NormRD= 0.0000000000162 SCF= 25 Eeigen=-86.4885488009935 (Hartree) NormRD= 0.0000000000161 SCF= 26 Eeigen=-86.4885488427689 (Hartree) NormRD= 0.0000000000160 SCF= 27 Eeigen=-86.4885488844605 (Hartree) NormRD= 0.0000000000160 SCF= 28 Eeigen=-86.4885489260678 (Hartree) NormRD= 0.0000000000159 SCF= 29 Eeigen=-86.4885489675901 (Hartree) NormRD= 0.0000000000158 SCF= 30 Eeigen=-86.4885490090283 (Hartree) NormRD= 0.0000000000158 SCF= 31 Eeigen=-86.4885490503831 (Hartree) NormRD= 0.0000000000157 SCF= 32 Eeigen=-86.4885490916542 (Hartree) NormRD= 0.0000000000156 SCF= 33 Eeigen=-86.4885491328412 (Hartree) NormRD= 0.0000000000156 SCF= 34 Eeigen=-86.4885491739444 (Hartree) NormRD= 0.0000000000155 SCF= 35 Eeigen=-86.4885492149648 (Hartree) NormRD= 0.0000000000155 SCF= 36 Eeigen=-86.4885492559014 (Hartree) NormRD= 0.0000000000154 SCF= 37 Eeigen=-86.4885492967552 (Hartree) NormRD= 0.0000000000153 SCF= 38 Eeigen=-86.4885493375272 (Hartree) NormRD= 0.0000000000153 SCF= 39 Eeigen=-86.4885493782158 (Hartree) NormRD= 0.0000000000152 SCF= 40 Eeigen=-86.4885494188215 (Hartree) NormRD= 0.0000000000152 SCF= 41 Eeigen=-86.4885494593454 (Hartree) NormRD= 0.0000000000151 SCF= 42 Eeigen=-86.4885494997875 (Hartree) NormRD= 0.0000000000150 SCF= 43 Eeigen=-86.4885495401467 (Hartree) NormRD= 0.0000000000150 SCF= 44 Eeigen=-86.4885495804242 (Hartree) NormRD= 0.0000000000149 SCF= 45 Eeigen=-86.4885496206208 (Hartree) NormRD= 0.0000000000148 SCF= 46 Eeigen=-86.4885496607352 (Hartree) NormRD= 0.0000000000148 SCF= 47 Eeigen=-86.4885497007687 (Hartree) NormRD= 0.0000000000147 SCF= 48 Eeigen=-86.4885497407208 (Hartree) NormRD= 0.0000000000147 SCF= 49 Eeigen=-86.4885497805918 (Hartree) NormRD= 0.0000000000146 SCF= 50 Eeigen=-86.4885498203823 (Hartree) NormRD= 0.0000000000145 SCF= 51 Eeigen=-86.4885498600921 (Hartree) NormRD= 0.0000000000145 SCF= 52 Eeigen=-86.4885498997213 (Hartree) NormRD= 0.0000000000144 SCF= 53 Eeigen=-86.4885499392705 (Hartree) NormRD= 0.0000000000144 SCF= 54 Eeigen=-86.4885499787391 (Hartree) NormRD= 0.0000000000143 SCF= 55 Eeigen=-86.4885500181274 (Hartree) NormRD= 0.0000000000143 SCF= 56 Eeigen=-86.4885500574366 (Hartree) NormRD= 0.0000000000142 SCF= 57 Eeigen=-86.4885500966660 (Hartree) NormRD= 0.0000000000141 SCF= 58 Eeigen=-86.4885501358155 (Hartree) NormRD= 0.0000000000141 SCF= 59 Eeigen=-86.4885501748855 (Hartree) NormRD= 0.0000000000140 SCF= 60 Eeigen=-86.4885502138769 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -37.9672935162035 n= 2 l= 0 -2.0802846558441 n= 2 l= 1 -1.0492925301656 n= 3 l= 0 -0.0976386887884 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -86.4885502138769 Ekin = 162.4233448649818 EHart = 79.9912222005020 Exc = -14.2939474639547 Eec = -390.4934403399868 Etot = Ekin + EHart + Exc + Eec Etot = -162.3728207384577 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.08029634287024 l mu 0 1 -0.09882733141355 l mu 0 2 0.07017111438737 l mu 0 3 0.30386048221992 l mu 0 4 0.63802168846443 l mu 0 5 1.07016953407557 l mu 0 6 1.59628216695262 l mu 0 7 2.21287650165390 l mu 0 8 2.91697638395075 l mu 0 9 3.70712482066658 l mu 0 10 4.58313725173089 l mu 0 11 5.54454740512059 l mu 0 12 6.59005568977481 l mu 0 13 7.71855298311318 l mu 0 14 8.93006882718576 l mu 1 0 -1.04929517425451 l mu 1 1 -0.01551769106943 l mu 1 2 0.13943153722933 l mu 1 3 0.39290588325962 l mu 1 4 0.74003812259698 l mu 1 5 1.18294126980590 l mu 1 6 1.72086713359807 l mu 1 7 2.35223290794343 l mu 1 8 3.07493192074832 l mu 1 9 3.88736910862334 l mu 1 10 4.78910991837806 l mu 1 11 5.77993584249853 l mu 1 12 6.85870624688434 l mu 1 13 8.02344160687034 l mu 1 14 9.27231736398367 l mu 2 0 0.06582212875671 l mu 2 1 0.23659605422878 l mu 2 2 0.49865638925836 l mu 2 3 0.83734775485636 l mu 2 4 1.25664701409947 l mu 2 5 1.76130302189972 l mu 2 6 2.35118714204692 l mu 2 7 3.02464615257216 l mu 2 8 3.78236361829006 l mu 2 9 4.62680383854125 l mu 2 10 5.55894944604733 l mu 2 11 6.57805373957951 l mu 2 12 7.68373645270359 l mu 2 13 8.87667017238246 l mu 2 14 10.15743777751610 l mu 3 0 0.14833090940809 l mu 3 1 0.37109677763268 l mu 3 2 0.68739924127490 l mu 3 3 1.09377833861818 l mu 3 4 1.58720171945879 l mu 3 5 2.16868693702738 l mu 3 6 2.83830046560496 l mu 3 7 3.59352254615063 l mu 3 8 4.42941853761122 l mu 3 9 5.34176759375186 l mu 3 10 6.33119877119393 l mu 3 11 7.40277470294139 l mu 3 12 8.56059500901713 l mu 3 13 9.80458644711937 l mu 3 14 11.13251292035891 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15