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 ?ngstrom > > Then multiply the axes vectors by this quantity to get the cell in > ?ngstrom... > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www-int.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140116/a7331d19/attachment.html
