doubt regarding cell and geometry optimization
Amartya Prusty
apru... at gmail.com
Tue Jun 5 11:21:52 UTC 2018
Hi all,
I am new to cp2k and have been trying to simultaneously optimize geometry
as well as cell parameters of the molecule. I found the output geometry
coordinates but not the optimized cell parameters. Can anyone tell me where
I can find it or is something wrong with my code ?
Thank you !
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180605/98f1310e/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BEAzeo.inp
Type: chemical/x-gamess-input
Size: 1180 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180605/98f1310e/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BEA.xyz
Type: chemical/x-xyz
Size: 9413 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180605/98f1310e/attachment.xyz>
More information about the CP2K-user
mailing list