Why can't cell optimization converge?

Enlong Liu liuen... at gmail.com
Mon Mar 3 10:57:27 UTC 2014

Dear Matthias,


But I find out that the input I upload is a wrong one. So maybe you can 
have look at the right one and give me some suggestion. 

Best regards,

在 2014年3月3日星期一UTC+1上午11时12分52秒,Matthias Krack写道:
> Dear Enlong,,
> I would suggest to use BFGS (or LBFGS for large systems) instead of CG. 
> Moreover, you may change the PRINT_LEVEL to medium to get more info. 
> However, even if the run will converge somehow, the results won't be 
> reasonable given the cell size of only 2.5A in z direction in a gamma point 
> calculation.
> Matthias
> On Monday, March 3, 2014 10:41:11 AM UTC+1, Enlong Liu wrote:
>> Fellows,
>> I am practicing CP2K by doing cell optimization and geometry optimization 
>> to CNT. In the cell_opt, I choose 'DIRECT_CELL_OPT*: Performs a geometry 
>> and cell optimization at the same time. The stress tensor is computed at 
>> every step* '. And the max SCF iteration is 1000. However, every time I 
>> run the program, the program always used all 1000 iteration to get the 
>> result, which in my opinion, means the result does not converge. It seems 
>> like for every step, the threshold for energy is satisfied but between 
>> steps the threshold for geometry can not be satisfied. Could you help me to 
>> solve this issue?
>> PS: the input file is in the attachment.
>> Thanks a lot for your help!
>> Best regards,
>> Enlong
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