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 -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2956 bytes Desc: S/MIME Cryptographic Signature Url : http://pwscf.org/pipermail/pw_forum/attachments/20140116/3d4cc595/attachment.bin
