Hi,
I am running a DFT(mPW3PW91) geometry optimisation in methanol. The spheres were put only on heavy atoms and the AREATS was set to 0.3. In the optimisation part of the input the MAX IT and MAX RE was set to 1000. The beginning the calc went ok meaning that I got an increasing number XXXX_mol.inp files. However in the past 5 days or so only the last generated XXXX_mol.inp has been updated (guessing from the modification time).
Is the calculation stuck? Is it worth restarting it?
The output contains 3 types of warnings:
examples 1:
Warning, element 7 138 of SI too big: set to zero
examples 2:
Tessera cut in pieces and removed.
example 3:
WARNING: The distance between center of tessera 270and 568 is 0.000074, less than 0.000400 A
WARNING: The distance between center of tessera 888and 1201 is 0.000088, less than 0.000400 A
Thanks
geom opt. with solvent stuck?
- magnus
- Posts: 524
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Aarhus University
- Country: Denmark
Re: geom opt. with solvent stuck?
It sounds like it is stalled. However, it is impossible to help you without more information so please attach your output file.
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