[Pw_forum] Pressure calculations at gamma (version espresso 2.1.4)

[Eyvaz Isaev]

Hi Merlin,

> calculating phonon frequencies, and ph.x refuses to
> work with pw.x data files
> calculated at gamma:
>      from phq_readin : error #         1
>      cannot start from pw.x data file using
> Gamma-point tricks )
>
This is a famous message, and not an error. In order
to calculate phonons you should not use the
gamma-point based algorithm (please read carefully the
message you have got).
Instead you have to use a standard pw.x and specify 

K_POINTS {automatic}
1 1 1 0 0 0

Bests,
Eyvaz


> My input files are partially contained in a
> precedent post.
> 
> Greetings,
> 
> Merlin
> 
> 
>
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