Grid Information for Ghost Centres

[Liam]

Hi Edoardo,

I am currently looking at an MgO system with an oxygen vacancy. From the NWChem output the grid information is printed for each atom. For my system I got the following:

             Grid Information
             ----------------
          Grid used for XC integration:  medium
          Radial quadrature: Mura-Knowles
          Angular quadrature: Lebedev.
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          bqO1                0.60       49          12.0       434
          Mg1                 1.50       88          17.0       590
          O1                  0.60       49          16.0       434
          bq_Mg2_e            0.00        0           0.0         0
          Grid pruning is: on
          Number of quadrature shells:  4275
          Spatial weights used:  Erf1

The O1 and bqO1 have the same parameters apart from the cutoff. Is there any way I can edit my input such that these will match. And, equally edit the other parameters too if I wish.

Many thanks,

Liam

[Edoardo Aprà]

No, there is no option to edit the cutoff parameter.