[Pw_forum] problem in determine cell_factor

[Lorenzo Paulatto]

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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