[Pw_forum] problem in determine cell_factor

[ehsan targholi]

very good . my problem is solved by your help . thank you very much


On Thu, Jan 16, 2014 at 2:53 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On 01/16/2014 09:38 AM, ehsan targholi wrote:
>
>> thanks a lot for your reply
>> You say is absolutely correct. I use of "cell_dofree= '2Dxy'" to
>> vc-relax act in tow dimension .
>> I have another problem for obtain the cell parameter in my output file ;
>> because espresso  report cell parameter in alat unit & I could not
>> convert alart unit to angstrom.
>>
>
> alat itself is measured in bohr units, just multiply it by 0.52917721092
> to get it in Ångstrom
>
> Then multiply the axes vectors by this quantity to get the cell in
> Ångstrom...
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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