Defect simulation of graphene using CP2K

Vladimir Rybkin rybk... at
Mon Aug 20 10:38:37 CEST 2018

Dear Tianshu Jiang,

please have a look here:

It's always a good idea to have a look at FAQ first.



суббота, 18 августа 2018 г., 16:07:39 UTC+2 пользователь Tianshu Jiang in 
Beijing написал:
> 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 !
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