[Pw_forum] Periodic boundary conditions

Gana Natarajan gn203 at hermes.cam.ac.uk
Wed Dec 8 23:26:15 CET 2004

Dear PWScf authors,

I wish to use Pwscf 2.1.1 to create a glass by cooling from the liquid 

But I could not find in the MD routines, dynamics.f90 and vcsmd.f90, any 
application of periodic boundary conditions (PBC's). These would be 
required in order to shift back  atoms which leave the cell during the 
MD and also to calculate the forces from the nearest image atoms.

I notice that in FPMD there are PBC's, but I wish to use PWScf to
perform Born-Oppenheimer surface dynamics.

Please let me know if PBC's are already implemented or if they can be 
added in the MD and variable-cell MD with a cubic cell.



Gana Natarajan
Ph. D student
Amorphous Materials Group
Department of Chemistry
Lensfield Road
Cambridge CB2 1EW
United Kingdom
Tel: +44 -(01223) 336 532
Fax: +44- (01223) 336 362

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