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Hi all,

I'm trying to investigate semiconductor band gaps using the mBJ potential (http://prl.aps.org/abstract/PRL/v102/i22/e226401).

I relax my structures using LDA/PBE before selecting mBJ using:

METAGGA=MBJ
LASPH=.TRUE.

However, my calculation isn't converging, regardless of my choice of ALGO. What are the options available for this type of potential?

If anybody has any experience or insight into using mBJ I'd be very appreciative.

Thank you

<span class='smallblacktext'>[ Edited ]</span>

I'm facing the same problem. Did you find some way for this problem.

unfortunately not. let me know if you have any luck!

unfortunately not. let me know if you have any luck!

Maybe you will be intertested in having a look at the following paper,
http://jcp.aip.org/resource/1/jcpsa6/v1 ... p134115_s1

I meet the same problem and then inreased NLM=200, it converged. Compared with PBE or LDA, it converged very slow.