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Messages - Somananda Sanyal

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1
Input files and parameters / Re: CIF files help
« on: May 16, 2019, 04:00:23 PM »
Hi,

I faced the same problem too, even when I used Material Studio to convert the original .cif file to P1 symmetry.
I have one query, is it necessary to always convert the input structure to P1 symmetry for RASPA or we can also provide the original symmetry?

Thanks in advance!

Warm regards,
Somananda

2
Output files / Re: ENERGY DRIFT
« on: March 04, 2019, 01:49:48 PM »
Dear Dr. Dubbeldam,

    I am getting the same error with the latest version of RASPA, i.e. 2.0.35.
How to resolve the warning and if I may know too why is it occurring?

Thanks.
Somananda

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