Can't print right occupation number in RODFT calculation

[Bin Han]

Dear all,

I am doing the RODFT calculation for a open shell system, but I find the print occupation number is ************, this is the output:

                33    -2094.3301945103  5.10D-02  1.30D-02   7020.2
 Grid integrated density:     287.000121160994
 Requested integration accuracy:   0.10E-06
                34    -2094.3310308318  2.01D-02  2.58D-03   7264.5
 Grid integrated density:     287.000121151467
 Requested integration accuracy:   0.10E-06
                35    -2094.3310506298  9.75D-04  1.39D-04   7559.6
 Grid integrated density:     287.000121146610
 Requested integration accuracy:   0.10E-06
                36    -2094.3310508608  1.39D-04  2.23D-05   7854.6


         Total DFT energy =    -2094.331050860780
      One electron energy =   -13543.550568719826
           Coulomb energy =     6393.160432221701
    Exchange-Corr. energy =     -200.515564653179
 Nuclear repulsion energy =     5256.574650290524

 Numeric. integr. density =      287.000121146610

     Total iterative time =   7791.8s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=************  E=-1.456041D+01
              MO Center= -2.7D+00,  7.1D-02, -7.1D-02, r^2= 3.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
   506      0.981372  56 N  s

 Vector    2  Occ=************  E=-1.456034D+01
              MO Center=  2.7D+00,  7.5D-02, -7.0D-02, r^2= 3.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    86      0.981351  10 N  s

 Vector    3  Occ=1.828868D-01  E=-1.455985D+01
              MO Center= -9.8D-01,  3.6D-01, -2.5D+00, r^2= 3.8D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
   531      0.985393  59 N  s

 Vector    4  Occ=1.375499D-02  E=-1.455976D+01
              MO Center=  9.7D-01,  2.5D+00, -4.0D-01, r^2= 6.8D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
   301      0.983802  31 N  s

 Vector    5  Occ=2.581590D-02  E=-1.455963D+01
              MO Center= -1.0D+00,  1.8D+00,  1.7D+00, r^2= 3.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
   546      0.979106  60 N  s

 Vector    6  Occ=************  E=-1.455960D+01
              MO Center=  1.1D+00, -1.7D+00, -1.8D+00, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
   271      0.980491  29 N  s

as you can see, the SCF has converged, but the occupation number is not right. I don't know why, and the occupation number is very important for next my calculation. Hope you can give me some suggestions. Thanks a lot !

Best regards,

Bin

[Edoardo Aprà]

RODFT is not fully compatible with the SMEAR keyword.

As you output file  shows, occupation numbers do not make any sense, while energies seem to be inline with UKS results.

I have open a github item on this topic.

https://github.com/nwchemgit/nwchem/issues/616

[Edoardo Aprà]

On closer inspection, SMEAR is not correctly interfaced with CGMIN/RODFT.

Please do not use the SMEAR keyword with CGMIN/RODFT.

Further details at https://github.com/nwchemgit/nwchem/issues/616