[CP2K:7227] Re: Solid State Structure Optimization

Samuel Andermatt samuel.a... at student.ethz.ch
Wed Dec 9 14:47:08 UTC 2015

Given your periodic boundary conditions (11.4 box size in x direction), 
these two atoms look rather close:
H      -0.662264    7.128996   -0.522057
H      10.745836    7.128996   -0.522057

Could these two atoms be too close?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151209/1a18bfad/attachment.htm>

More information about the CP2K-user mailing list