[Pw_forum] ambiguity in stress calculation
degironc at sissa.it
Mon Dec 18 12:52:32 CET 2006
I means that stress calculation is mandatory when moving the cell and
therefore it is set true.
But you can ask the calculation of stress tensor also if you are not
changing the cell (and it should be right).
Javad hashemifar wrote:
> Dear Pwscf users
> Concerning the "tstress" input variable in the namelist 'control', I
> found the following explanation in the prepared sample INPUT_PW file:
> 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. I mean i
> we set tstress=.TRUE. in calculations='relax' then obtained stress
> values are correct or not.
> Thanks in advance for your answers
> Javad Hashemifar
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