[Pw_forum] inconsistent quadrupolar coupling from gipaw calculation

[Davide Ceresoli]

Thank you very much. I'll also try Co3O4 with ELK.
D.


On 10/09/2017 02:30 PM, Ary Junior wrote:
> Hi Jia,
> 
> I would start with Elk and I'm sending an example input file. More information 
> about essential convergence tests necessary to obtain some initial results can 
> be found at
> 
> http://elk.sourceforge.net/faq.html <http://elk.sourceforge.net/faq.html>
> http://elk.sourceforge.net/elk.pdf <http://elk.sourceforge.net/elk.pdf>
> 
> Try starting with the default atomic species configuration files.
> 
> Cheers!
> 
> Ary Ferreira
> 
> FAPESP postdoctoral fellow
> UFSCar - Brazil
>