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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