[Pw_forum] inconsistent quadrupolar coupling from gipaw calculation
davide.ceresoli at cnr.it
Tue Oct 10 12:05:53 CEST 2017
Thank you very much. I'll also try Co3O4 with ELK.
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.
> Ary Ferreira
> FAPESP postdoctoral fellow
> UFSCar - Brazil
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