MgO relaxation
Posted: Thu Mar 18, 2010 3:46 pm
-Post removed-
Please make this a new topic on MgO (separate it off from the main stream on LaCoO3)
1) without rprim you are simulating an inexistent phase, with a simple cubic lattice, body centered with the other atom. This is why you get a random bad value for acell, no relation to experiment.
2) your real problem is with the pseudopotentials, following the other post.
Mattthieu