use relax instead vc-relax? ?? wrote: > Hi! > how could I relax the atoms position without changing the cell parameters > say, if i have a simple cubic cell with each point having a benzene > structure. How could I relax the benzene's atoms, say, hydrogen and > carbon with the fixed edge size within the simple cubic cell. > > Thank you, > > Yang > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > >
-- NMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMR NMR Dr. Qiang "Charles" Chen NMR NMR Department of Physics and Astronomy NMR NMR University of North Carolina NMR NMR Phillips Hall, CB#3255 NMR NMR Chapel Hill, NC 27599-3255 NMR NMR Tel: 919-962-1571 (O) NMR NMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMR
