[CP2K-user] [CP2K:16190] cell optimization error in 2D system

Jin Chang jinchang.nano at gmail.com
Fri Nov 5 09:00:06 UTC 2021


Dear All,

I am trying to optimize the cell lattice and geometry of a 2D system with 
vacuum layer. I found that it always shows error about stress tensor when I 
set the periodic as 2D. Could anyone help me out? Thank you very much!

I have attached the input and output file as following. 

Cheers,
Jin

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/6ad0c180-3ae2-47e6-a4dc-e11f735d9ed9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211105/22961ad9/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BA_orthogonal.inp
Type: chemical/x-gamess-input
Size: 10066 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211105/22961ad9/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BA_orthogonal.out
Type: application/octet-stream
Size: 22479 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211105/22961ad9/attachment.obj>


More information about the CP2K-user mailing list