[Pw_forum] mp vs mv

[Nicola Marzari]

Both should give roughly similar results, so either your input
is different in the two cases, or you are using a very very large
smearing, or in some of the calculations something went wrong.


nicola

On 22/04/2012 10:44, Farzad Molani wrote:
> Hi pwscf users,
> My system is consists of boron, nitrogen and carbon, when I want to get
> the best structure for my systems, I get different results from
> mp-smearing and mv-smearing, you suppose I have a, b and c structures.
> When I used mv -smearing I get this trend for stability a>b>c but, from
> mp I get this trend c>b>a why? which of them is true?
> thanks in advance.
>
> 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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-- 

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL