VASP input - no luck

[dmitry]

Hi,

Have got problems with the VASP input

Traceback (most recent call last):
  File "./Tamkin_script", line 4, in <module>
    molecule = load_molecule_vasp("CONTCAR", "OUTCAR")
  File "/home/dima/.local/lib/python2.7/site-packages/tamkin/io/vasp.py", line 167, in load_molecule_vasp
    f.next()
StopIteration

Could you please, tell me what is wrong

Dmitry

The corresponding files are attached

[Toon Verstraelen]

Hi Dmitry,

I'm not a regular VASP user, so I can only give fairly generic advice. It seems that there is no Hessian in your OUTCAR file. This is usually found after the occurence of "SECOND DERIVATIVES (NOT SYMMETRIZED)" in the OUTCAR file, which is not present in your case. I hope this helps.

Best Regards,

Toon

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[dmitry]

Hi Toon,

Thank you very much. Definitely, my fault with the inputs for the Tamkin.

All the best

Dmitry

вторник, 10 июля 2018 г., 15:33:04 UTC+3 пользователь Toon Verstraelen написал:

[dmitry]

Hi,

After have made the new OUTCAR, the error persists. It looks, that the more recent VASP544 has slightly different OUTCAR format (see attached). Possibly, this is the reason?

Dmitry

вторник, 10 июля 2018 г., 13:03:18 UTC+3 пользователь dmitry написал: