cell_opt issues

Matt W mattwa... at gmail.com
Mon Apr 24 12:22:06 UTC 2017


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.


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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