[Pw_forum] organic salt MeDH-TTP

Ludwig, Stephan stephan.ludwig at pi1.physik.uni-stuttgart.de
Thu Apr 16 16:54:19 CEST 2015


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

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