cell_opt issues

[Matt W]

I could only guess that maybe something is weird with the dispersion 
corrections.

Your cell (previous one) was just expanding along the c axis.

My only suggestion is to try turning off the C9 terms and see if that 
changes things.

Matt

On Thursday, April 27, 2017 at 9:06:01 AM UTC+1, Luca Dau wrote:
>
> 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
>>>>>
>>>>
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