[Pw_forum] Equilibrium Lattice Constant

[Mofrad, Amir Mehdi (MU-Student)]

Thank you for your reply. After doing vc-relax, how do you find the final lattice constant in the output file?


Best,


Amir M. Mofrad

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From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Максим Арсентьев <ars21031960 at gmail.com>
Sent: Tuesday, August 2, 2016 2:13:47 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Equilibrium Lattice Constant

For me vc-relax is practically more convenient: you do not need make additional operations

2016-08-02 2:07 GMT+04:00 Mofrad, Amir Mehdi (MU-Student) <amzf5 at mail.missouri.edu<mailto:amzf5 at mail.missouri.edu>>:

Dear all,


Based on the materials available on the internet, I have realized that apparently there are two ways to find the lattice constant:


1. After finding the the converged cutoff from scf calculations, use that value for different lattice parameters and find the corresponding minimum energy.

2. Use "vc-relax" for different values of cutoff and find the lattice constant that gives you the minimum energy.


Which one is more accurate? And, is there more than that to do find the lattice parameter?


P.S. I want to find the lattice constant of a material consisting only of Si and O.


Any help would be thoroughly appreciated.


Best,


Amir M. Mofrad

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--
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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