[Pw_forum] Request for more significant figures.

[Paul Tangney]

Dear Developers,

I would like to suggest/request that the format
statement with which energies are written to all files (but
particularly the *.evp file in CP) be changed to increase
the number of decimal places that are printed out.
I realize that energies are pretty meaningless
beyond 2 or 3 decimal places, but I want to be able to
monitor convergence of energies etc.. down to around the
10^{-12} a.u. per atom level, for example. For small
systems, particularly, a precision of 1x10^{-5) is not enough.

I would also like to suggest/request that the partial
temperatures of the different species be written to a
file (such as *.evp) for easy plotting. It is extremely
important to be able to monitor energy equipartition
during MD and its difficult to judge just by looking at
standard output.

Sorry to be so demanding....I keep downloading new versions
and I'm getting tired of personalizing each one.

Thanks,


Paul




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Dr. Paul Tangney
Theory of Nanostructured Materials Facility
The Molecular Foundry
Lawrence Berkeley National Lab.         E-mail: PTTangney at lbl.gov
1 Cyclotron Road, Bldg 66                  Phone: (510) 642-2635
Berkeley, CA 94720                         Fax :  (510) 643-9345
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