cell_opt issues

Luca Dau luca.d... at gmail.com
Mon Apr 24 12:48:02 UTC 2017

please find attached all the files you need.


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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