[Pw_forum] Berry phase routine status?

Serge Nakhmanson nakhmans at physics.rutgers.edu
Tue Dec 14 15:41:34 CET 2004

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Dear PWscf team,

Does Berry phase calculation routine in espresso 2.1 work in parallel mode?
When I do an MPI run with a scf + ( nscf + BP ) calculations I get the scf
and nscf parts only, after which the code just stops with no obvious error
messages. In the serial mode I do get the BP part as well. I talked to Oswaldo
Diegues and he says that his routine used in version 1.2 was strictly serial
and that he does not know what had happened to it ever since. Do you have any
suggestions on what I can do if I need to compute BP in a large system where
a single node can go belly up? Is it possible to do the scf run in parallel
and then nscf + BP in serial, that is, of course, if nscf run is not the most
demanding part of the calculation (as it is in our NC State U grid-based code)?


- --
~ Serge M. Nakhmanson                                 phone: +1 (732) 445-4603
~ Postdoctoral RA                                       fax: +1 (732) 445-4400
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