MgO relaxation
Moderator: bguster
MgO relaxation
-Post removed-
Last edited by Thomas on Mon Mar 22, 2010 10:50 am, edited 1 time in total.
Thomas Wattez
INSA Rennes student
INSA Rennes student
Re: problem with acell optimization
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
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
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium