Defect simulation of graphene using CP2K
Tianshu Jiang in Beijing
jts2t... at gmail.com
Mon Aug 20 13:12:03 CEST 2018
*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:
> 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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