Reducing output volume

[Matthew Graneri]

Hi there,

I have run a geometry optimisation using NWChem and for each geometry optimisation step I have gotten a summary of the molecular orbital analysis, looking like this:

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

 Vector    1  Occ=1.000000D+00  E=-1.890740D+01  Symmetry=a'
              MO Center= -2.1D-13,  2.6D+00, -4.5D-29, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    64      0.992338  4 O  s                 65      0.027165  4 O  s

 Vector    2  Occ=1.000000D+00  E=-1.003670D+01  Symmetry=a'
              MO Center= -3.8D-16,  1.6D+00, -1.2D-19, r^2= 2.8D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    49      0.992474  2 C  s                 50      0.057892  2 C  s

 Vector    3  Occ=1.000000D+00  E=-4.247719D+00  Symmetry=a'
              MO Center=  3.1D-12, -3.8D-01, -6.9D-16, r^2= 2.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.081883  1 Hg s                  4     -2.480738  1 Hg s
     6     -2.015798  1 Hg s                  3     -1.675641  1 Hg s
     2     -1.165410  1 Hg s                  1     -1.141917  1 Hg s
    25      0.808906  1 Hg dxx               28      0.805746  1 Hg dyy
    30      0.806689  1 Hg dzz               37     -0.705785  1 Hg dxx

 Vector    4  Occ=1.000000D+00  E=-2.526619D+00  Symmetry=a'
              MO Center=  1.7D-12, -3.8D-01, -3.5D-16, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.074824  1 Hg py                 8      0.245639  1 Hg py
     5      0.071439  1 Hg s                 69      0.069236  4 O  s
    56     -0.052265  2 C  py                 4     -0.047749  1 Hg s
    14      0.034108  1 Hg py                 6     -0.033274  1 Hg s

 Vector    5  Occ=1.000000D+00  E=-2.521115D+00  Symmetry=a"
              MO Center=  9.1D-13, -3.8D-01,  1.8D-15, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.074268  1 Hg pz                 9      0.245555  1 Hg pz
    15      0.038189  1 Hg pz                18      0.035790  1 Hg pz

This goes on for 700 lines before it gets to the beta orbitals and another 700 lines of orbitals are printed.

Is there any way to suppress the printing of this data? Or, even better, is there an option to make NWChem only print it for the initial and final SCF calculations?

[Edoardo Aprà]

The input line

print low 

outside of a specific module input section will dramatically reduce the print level

https://nwchemgit.github.io/Print_Noprint.html

The line

noprint "final vectors analysis"

will remove the eigenvectors analysis you pasted if inserted in the dft or scf input sections (if you used task dft or task scf)