cell_opt issues

[Matt W]

You could try using the direct cell optimization routines (TYPE 
DIRECT_CELL_OPT), and default settings for the optimizers, they should be 
much more efficient.

Matt

On Monday, April 24, 2017 at 1:48:02 PM UTC+1, Luca Dau wrote:
>
> please find attached all the files you need.
>
> Luca 
>
> Il giorno lunedì 24 aprile 2017 14:22:06 UTC+2, Matt W ha scritto:
>>
>> Hi,
>>
>> I can't see anything obviously wrong with your input deck.
>>
>> You'd better post a sample of the output, just first couple of geometry 
>> steps so we can see forces/gradients.
>>
>> Matt
>>
>> On Monday, April 24, 2017 at 10:57:10 AM UTC+1, Luca Dau wrote:
>>>
>>> Dear Developers 
>>>
>>> I am trying to optimize the cell of a 6x6x4 h-BN supercell. My problem 
>>> is that the energy increases instead to decrease. 
>>> I made many tests but I am not able to find the solution to this issue. 
>>> I have attached input and geo. 
>>> Furthermore I have a similar problem with a supercell of metallic Ti.
>>> Could you please help me?
>>>
>>> Thank you in advance.
>>> Luca
>>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170426/4885e606/attachment.htm>