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

[Gabriel Greene]

try increasing your force threshold forc_conv_thr

is there a reason you set it to 3 orders of magnitude smaller than the default? 
________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Elliot Menkah [elliotsmenkah at yahoo.com]
Sent: Wednesday, October 22, 2014 3:04 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] VC-Relax taking too long on a 4-atom system

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

--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com