[Pw_forum] Re:Re:vc-relax (Eric Abel)

cesards at msi.umn.edu cesards at msi.umn.edu
Tue Sep 12 03:37:18 CEST 2006

Hi Eric,

It is OK, I understand your problem now: Your damped dynamics cicle heve
NOT converged. If dt parameter in &CONTROL, wmass in  &CELL namelist and
atomic masses are not set properly damped wc-dynamics takes too long to
converge. If you are not running in damped mode, the keywords tosearch are
"new lattice vectors (alat unit) :" and "new positions in cryst coord".
The program will report those at end of every MD step.

Also remember to set nstep in &CONTROL namelist to an appropriate number,
depending on the numbers of degrees of freedom, and the fine tunning of
paremeters above.

If you want to learn how to optimize dt, wmass and atomic masses, take a
look at the several tutorials at



Cesar R.S. da Silva.

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