MgO relaxation

Total energy, geometry optimization, DFT+U, spin....

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Thomas
Posts: 6
Joined: Thu Mar 18, 2010 1:25 pm

MgO relaxation

Post by Thomas » Thu Mar 18, 2010 3:46 pm

-Post removed-
Last edited by Thomas on Mon Mar 22, 2010 10:50 am, edited 1 time in total.
Thomas Wattez
INSA Rennes student

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: problem with acell optimization

Post by mverstra » Mon Mar 22, 2010 9:55 am

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
Matthieu Verstraete
University of Liege, Belgium

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