[Pw_forum] an error with do_ee

Emine Kucukbenli kucukben at sissa.it
Sun Feb 6 10:38:56 CET 2011

Dear Coy,

> I also tested the EE approach (six jobs), and all of those have the   
> convergence problem.
Have you put your system in the middle of the cell? The charge density  
should be fairly small at the boundaries for DCC to work. If this is  
not your case, we need to check your input and output to understand  

> Just one more thing: I can only use the above key words (both   
> assume_isolated and EE), I can only run 'scf' job, and fail to run   
> 'relax' for version 4.0, 4.1 and 4.2. Is it normal?
I dont think it is normal, especially in the case of MP correction, as  
the correction is just on the energy. Post more details so we can look  
into it.

Btw, have you tried martyna-tuckerman?
emine kucukbenli, phd student, sissa, italy

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