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NU-CEM / MACsPbI3_defects

Data and code release for "Steric Engineering of Point Defects in Lead Halide Perovskites"
MIT License
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Issue with fully MA pristine structure #1

Open utf opened 8 months ago

utf commented 8 months ago

Hi @lucydot, I've noticed the fully MA structure doesn't seem to be correct. Specifically, the POSCAR_160_pristine.vasp structure is fully Cs, whereas the POSCAR_160_neutral.vasp and POSCAR_160_negative.vasp are fully MA (as expected based on the naming convention).

Do you happen to have the fully MA pristine structure lying around still?

lucydot commented 8 months ago

Hi @utf - thanks for catching. I'll get it once I get my head around this new TOTP thing on Archer (its kicked me out after too many failed attempts :( )

lucydot commented 8 months ago

Hi @utf - I had it on an old project repo, so I've uploaded to the structures folder. Once Archer lets me back in I will double check this is the one I used for calcs (almost certain it is).

utf commented 8 months ago

Thanks so much @lucydot!

utf commented 8 months ago

Hi @lucydot, I just noticed something odd about the new structure you uploaded. It only has 14 MA molecules rather than 16 as expected. Do you know what could have happened here?

lucydot commented 6 months ago

Hi @utf sorry for late reply. have not yet developed a habit of checking my github mentions frequently and when I do they are swamped with JOSS notifications...(excuses, excuses)

I've updated to something much more sensible. Note that the volume is slightly larger than for the MA/Cs structures as I allowed volume relaxation after introducing Cs. Thank you very much for catching the mistake.