Hi, I try to simulate an organic salt called MeDH-TTP. There are 236 atoms in the unit cell.
I test for convergency of the total energy with respect to the ecutwfc. Unfortunately it does not converge an with 8 procs it lasts several days for a single scf calculation Do I have too much atoms in my unit cell? Could it be that QE is not able to cope with this system? Or did I just choose the wrong pseudopotentials? If anybody has experiences with the simulation of organic salts (or with huge organic molecules) please can you give me some advices? Thanks and regards, Stephan Ludwig An input file in the attachment
MeDH-TTP.scf.in
Description: Binary data
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