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VASP parallel

Posted: Sun Apr 18, 2010 8:59 pm
by Sonny
Could anybody clarify under what conditions it is suggested to recompile main.f between runs. could this improve convergence for the RMMDIIS algo.


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

VASP parallel

Posted: Wed May 05, 2010 5:57 am
by Sonny
Ok so I have VASP 4.6 and it is automatic.
I had difficuty with NPLWV and number of plane waves...