[Pw_forum] VC-Relax taking too long on a 4-atom system

[Paolo Giannozzi]

One possible source of trouble is that Fermi-Dirac smearing at 
low temperatures (degauss is in the order of 500 K) is typically 
not sufficient for a real metal

Paolo
 
On Wed, 2014-10-22 at 13:44 +0000, Elliot Menkah wrote:
> Hi Everyone,
> I'm trying to determine a lattice parameter in a study and I'm running a
> vc-relax calculation.
> It's just a 4-atom bulk ferromagnetic nickel system yet my calculation
> has been running for over 5hrs already on a 16 core resource.
> 
> It's presently on ' iteration #*** '
> 
> Is there anything wrong with the setup of the job?
> 
> Shouldn’t the job have completed by now?
> 
> Could you please peruse and vet my input file for any possibles reasons
> why it's so if it shouldn’t be?
> 
> What could be affecting the convergence?
> 
> 
> Thank you
> 
> 
> 
> 
> Kind Regards,
> 
> Elliot
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222