Defect simulation of graphene using CP2K

[Tianshu Jiang in Beijing]

Hi everyone, I am a new user of CP2K.

I have been wondering how to use CP2K to calculate band structure of 
defective graphene these days. The first step is to relax the structure.
I use the GEO_OPT functional module to complete the job, but something 
wrong appears. The *.out file tells Cholesky decomposition failed. 
So have anyone encounter same problem or have some experience of defective 
graphene simulation ?

Expect your reply !
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180818/cecbdc64/attachment.htm>