mbkumar
Fixing interstitial directory prefix
Found this issue where the directories generated for interstitials begin with 'Int_' but pycdt looks for matches that begin with 'inter_'. Updated the 3 instances where this happens and that fixes everything.
Hello Hitarth,
If you look at https://github.com/mbkumar/pycdt/blob/master/pycdt/core/defectsmaker.py:744, we are using 'inter' for interstitials. Not sure how you got 'Int' in the folder names. Did you generate the input files by yourself?
Hi Bharat,
Thank you for your reply. I am using a combination of pycdt(2.0.2) and pymatgen(2019.5.28) on python 3.6.
To cross-check, I tried generating the input structures again (using *pycdt generate_input --structure_file POSCAR --include_interstitial Pb) and found that all the directories for interstitials are still prefixed with 'Int_'. Maybe it's just this particular combination of library versions that makes this problem pop up? Thanks!
Could you please post your POSCAR? I'd like to debug this issue in detail. Lot of pycdt code got pushed into pymatgen by others and there might be some inadvertent discrepancies in the way things are processed now.
On Fri, Dec 13, 2019 at 10:35 PM Hitarth Choubisa [email protected] wrote:
Hi Bharat,
Thank you for your reply. I am using a combination of pycdt(2.0.2) and pymatgen(2019.5.28) on python 3.6.
To cross-check, I tried generating the input structures again (using *pycdt generate_input --structure_file POSCAR --include_interstitial Pb) and found that all the directories for interstitials are still prefixed with 'Int_'. Maybe it's just this particular combination of library versions that makes this problem pop up? Thanks!
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Bharat Medasani
Computational Scientist Delaware Energy Institute University of Delaware
Hi Bharat, Here is the link to corresponding POSCAR - https://github.com/hitarth64/pycdt/blob/master/examples/POSCAR
Thanks!