Defect simulation of graphene using CP2K

Tianshu Jiang in Beijing jts2t... at gmail.com
Mon Aug 20 13:12:03 CEST 2018


Hi Vladimir,

*Thanks for your reply, the original problem has been solved. The program 
has been running, but not finished yet.*

*It seems that the structure cannot be optimised. Maybe there is some 
parameter to adjust in the setting.*
在 2018年8月20日星期一 UTC+8下午4:38:37,Vladimir Rybkin写道:
>
> Dear Tianshu Jiang,
>
> please have a look here:
>
> https://www.cp2k.org/faq:cholesky_decomp_failed
>
> It's always a good idea to have a look at FAQ first.
>
> Yours,
>
> Vladimir
>
> 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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