cell opt calculation, default pressure value

Conrad cjohns... at qub.ac.uk
Thu Sep 8 09:01:19 UTC 2016


Hi Davide,

I think the short answer is that the pressure is very sensitive to the lattice parameters. Try for 1 bar if you wish, but you may find it tricky to converge for your system. 

Have a quick look on a mineralogy database. You'll see that the difference in lattice parameters for solid crystals is maybe only 0.1 angstrom between 1 bar and 100 kilobar.

Thanks, 
Conrad 


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