[Pw_forum] still wrong stress in CP [was: question on potential energy in constant pressure simulations]

Konstantin Kudin konstantin_kudin at yahoo.com
Mon Apr 24 02:34:37 CEST 2006

--- Nicola Marzari <marzari at MIT.EDU> wrote:

> There is still an unresolved issue (bug...) for ultrasoft psp, in
> the diagonal terms only - that could explain your results. On the
> bright
> side, a lot of other arcane issues (bugs) that had crept in the CVS
> have been recently found  and fixed  by Carlo C. and Paolo G.

 I have tried the recent CVS with CP and PWSCF and ultrasoft psp's, and
indeed, while the forces and the off-diagonal stress terms seem to
match quite well, the diagonal stress elements are wrong. CG's stress
evaluation goes through the standard CP stuff, correct?

 Another interesting thing is that trajectory files *.cel and *.str
have the 3x3 components transposed compared to the input, such each
lattice vector goes vertically, not horizontally. Is there any reason
for this?


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