[Pw_forum] Fw: Re: mp vs mv

[Farzad Molani]

Hi Dr. Axel Kohlmeyer,
Yes, I converged my system respect to k-point. for differnt configrations I used same K-point (119-111).
thank you for your cooperation.

Farzad Molani,
Ph.D Student,
Department of Theoretical Physical Chemistry,
K. N. Toosi University of Technology,
Tehran, Iran.
Tel.: 009891 4442 3308
Tel.: 009821 2306 4280 
Fax: 009821 2285 3650 
Web: http://www.chem.kntu.ac.ir/~sjalili:/

--- On Sun, 4/22/12, Axel Kohlmeyer <akohlmey at gmail.com> wrote:


From: Axel Kohlmeyer <akohlmey at gmail.com>
Subject: Re: [Pw_forum] mp vs mv
To: "Farzad Molani" <farzad_c81 at yahoo.com>
Cc: "pwscf" <pw_forum at pwscf.org>
Date: Sunday, April 22, 2012, 10:25 PM





On Sun, Apr 22, 2012 at 6:40 AM, Farzad Molani <farzad_c81 at yahoo.com> wrote:






Hi,
in both cases a, b and c are semilar, just smearing is different, in both case I used 0.01 for smearing. so why I get differnt results for total energy?



are your calculations converged with respect to the number of k-points?


axel.


 






Farzad Molani,
Ph.D Student,
Department of Theoretical Physical Chemistry,
K. N. Toosi University of Technology,
Tehran, Iran.
Tel.: 009891 4442 3308
Tel.: 009821 2306 4280 
Fax: 009821 2285 3650 
Web: http://www.chem.kntu.ac.ir/~sjalili:/
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-- 
Dr. Axel Kohlmeyer   
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.
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