[Pw_forum] stress units

[Stefano Baroni]

Paul is right, but the one who wrote the output format is probably not 
wrong.
The situation is confused in the literature 1: Ry and 1 Har are equally 
called 'one atomic unit' of energy.
I suggest to explicit distinguish between "Hartree atomic units" 
(e=\hbar=m=1) and "Rydberg atomic units" (e^2/2=2m=1) and to clearly 
state which one of the two "atomic units" is being used.
Stefano B.

On Feb 6, 2004, at 6:06 AM, Paul Tangney wrote:

> Dear Pwscf users/developers,
>
> This is a minor point, but one that should probably be fixed at
> some stage....
>
> In the output of pwscf the stress is printed out in units
> of Ryd/(au^3), but it is stated that it is in atomic units.
> I forget about this factor of 2 error from time to time
> and run into problems......it just happened again, and this
> finally motivated me to point it out.
>
> Best regards,
>
>
> Paul Tangney
>
>
>
>
>
>
>
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Stefano Baroni -- SISSA & DEMOCRITOS National Simulation Center
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