geom opt. with solvent stuck?

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geom opt. with solvent stuck?

Post by zozonmr » 06 Mar 2018, 10:30


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


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Re: geom opt. with solvent stuck?

Post by magnus » 21 Mar 2018, 10:32

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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