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AIRSS Example #12

Open cw-tan opened 2 years ago

cw-tan commented 2 years ago

Wondering if the TARGVOL amount should be adjusted after our conversation together?

wcwitt commented 1 year ago

Do you remember any more details here?

cw-tan commented 1 year ago

Can't remember exact details, but it could be a unit issue, or might not even be an issue. If #TARGVOL=2.5-3.0 refers to volume per atom, it would make sense that it's in bohr^3. Then ase.io.read() was used to read the structure files generated by AIRSS, and the parameters are input into PROFESS in angstroms. At a rough glance, there might be some unit conversion issue, but it's so long ago that I can't remember the exact details, sorry.