[Wien] MBJ+U: cc 0.00001 scf CTEST: .0000001?

ali ghafari aaghafari at yahoo.com
Sun Dec 2 13:47:57 CET 2012


Dear Prof. Blaha

I have calculated the electronic structure of several compounds successfully by MBJ potential and MBJ+U.
But when I applied MBJ+U for Bi-2212 cuprate, it converge very difficult. For get rid of from ghost band
I have to change mixing factor (case.inm) from 2.0 to 0.05. 
The interesting point is that while I selected cc 0.00001 but SCF stopped at CTEST: .0000001.
Additionally, metallic behavior of band structure is seen.  
It seems that it is stopped at wrong convergence point. 
What is your advice?
Best Regards 

Ali
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