[Pw_forum] Periodic boundary conditions
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.
Ph. D student
Amorphous Materials Group
Department of Chemistry
Cambridge CB2 1EW
Tel: +44 -(01223) 336 532
Fax: +44- (01223) 336 362
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