cell_opt issues

[Luca Dau]

Dear Matt

thank you for your answer. Unfortunately the energy increases during the 
optimization even when following your advice.

Regards.

Luca Dau

Il giorno mercoledì 26 aprile 2017 10:09:54 UTC+2, Matt W ha scritto:
>
> 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/20170427/693cbdd6/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k-cell.inp
Type: chemical/x-gamess-input
Size: 2087 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170427/693cbdd6/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out.tgz
Type: application/x-gtar
Size: 1877107 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170427/693cbdd6/attachment.gtar>