[Pw_forum] Serial vs. parallel runs of berry.in test case

[Mostafa Youssef]

Dear all,

I tried to run the standard tests of PWscf  both in series and in parallel. In series all is fine.  In parallel, I found the case of berry.in to be problematic as I got an error:

 Error in routine addusdens_r (1):
 WRONG CHARGE expected  44.000000, found  44.404701: ions may be overlapping or increase ecutrho

And the code stops at the first scf step. When I double the energy and charge density cutoffs , it works  well in parallel. This behavior is reproduced in versions 5.1.1, 5.1.2, and 5.2.0.

Any thoughts on the possible reasons are appreciated.


Thank you,
Mostafa Youssef
MIT
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