[Pw_forum] ambiguity in stress calculation

[Paolo Giannozzi]

On Dec 18, 2006, at 12:23 , Javad hashemifar wrote:

> tstress     LOGICAL
>               calculate stress. Set to .TRUE. if calculation='vc-md'
>
> Does it mean that the calculated stress for other type of calculations
> (such as 'scf' and 'relax') is meaningless and is incorrect.

no: it means that it is set to true if you do a variable-cell  
simulation,
regardless of its value. You can use this options in other cases as
well (provided you calculate the self-consistent charge, of course)

---
Paolo Giannozzi, Democritos and University of Udine, Italy