[QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data

Thu Nov 23 20:06:29 CET 2023

Dear Rezaee,

   Follow this link:

https://docs.google.com/spreadsheets/d/1tCognzRwZsJuR9MUC7lkCkm4twChH48n/edit?usp=drive_link&ouid=110109392087915045068&rtpof=true&sd=true

    p.s.: It doesn't work in google, download instead.

   See the references, especially the first two.

Regards,

Em qui., 23 de nov. de 2023 às 12:33, Elham Rezaee <elham.rezaee at unb.ca>
escreveu:

>
>
> Thank you so much for your generous offer to share the. I would love to
> take a look at it.
>
> Could you please send me the spreadsheet ? It would be a great help for my
> current project.
>
> Best,
>
> Elham Rezaee
>
>  PhD student at UNB/Canada
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Marcelo Falcão de Oliveira via users <users at lists.quantum-espresso.org>
> *Sent:* Wednesday, November 22, 2023 2:43 PM
> *To:* Mpayami <mpayami at aeoi.org.ir>; Quantum ESPRESSO users Forum <
> users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] Guidance Required for Stiffness Matrix
> Calculation from Stress and Strain Data
>
> ❗External message: Use caution.
>
> Dear Rezaee,
>
>   If it helps I have an excel spreadsheet that automatically calculates
> the elastic constants for you. You just copy and paste data from QE to the
> spreadsheet and vice versa. It automatically calculates 6 possible
> distortions for your unit cell, thus you run the QE calculations and paste
> back the stress matrices, thus you'll have all elastic constants. It also
> checks the stiffness matrix for elastic stability (eigenvalues) as well as
> calculates averages of Voigt, Reuss and Voigt-Reuss-Hill. The references
> used for all that are also cited in the spreadsheet. Just let me know.
>
> Regards,
>
> Em qua., 22 de nov. de 2023 às 14:46, Mpayami via users <
> users at lists.quantum-espresso.org> escreveu:
>
> Dear Elham,
>
> Hi.
> Once I was interested to do such direct calculations, I followed the
> method outlined in the following link:
>
>
> https://docs.materialsproject.org/methodology/materials-methodology/elasticity
>
> as well as the notes provided by Prof. Andrea Dal Corso in the DOC folder
> of Thermo_pw.
>
> Secondly, as Prof. Nicola Marzari suggested in reply to your post, please
> mention your affiliation in your posts.
>
> Hope that helps.
>
> Besr regards,
> Mahmoud Payami
>
> NSTRI, AEOI
> Tehran, Iran
> Email: mpayami at aeoi.org.ir
> Phone: +98(0)2182066504
> ------------------------------------
>
> ----- Original Message -----
> ------------------------------
> From: Elham Rezaee (elham.rezaee at unb.ca)
> Date: 01/09/1402 15:54
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Guidance Required for Stiffness Matrix Calculation
> from Stress and Strain Data
>
> Hi Team,
>
> I am reaching out for some clarification on the procedure for calculating
> the stiffness matrix. I understand that it involves applying various
> strains to our crystalline structure and then measuring the corresponding
> stress matrices, but I am unsure about the details of this process.
>
> My plan is to apply strains in the range of -1% to +1%. The approach, as I
> understand it, is to begin by adjusting the 'a' parameter in the
> x-direction by +1%, and then proceed to modify the other cell parameters
> such as 'ay', and so on. However, I am unclear about how to systematically
> organize the relationship between each applied strain and the resulting 3x3
> stress tensor. This organization is crucial for the accurate assembly of
> the stiffness matrix.
>
> Additionally, the sequence in which the cell parameters should be deformed
> is a point of uncertainty for me. A clear and systematic approach is
> necessary to ensure the correct construction of the stiffness matrix, which
> is essential for calculating the elastic properties of our material.
>
> I aim to perform these calculations independently to acquire the stiffness
> matrix, like those found in the Material Project database, to further
> evaluate the material's elastic properties.
>
> Could you please provide guidance or point me to resources that could help
> clarify how to properly organize the strain and stress matrices and
> determine the sequence of cell parameter deformations?
>
> Thanks,
> Elham
> ------------------------------
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> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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>
>
>
> --
> Marcelo Falcão de Oliveira
> Professor Associado
> Departamento de Engenharia de Materiais
> EESC - USP
> Av. João Dagnone, 1100,  Jd. Sta Angelina
> CEP: 13563-120, São Carlos - SP - Brasil
> e-mail: marcelo.falcao at usp.br
> Fone: (16) 3373-9583
> Fax: (16) 3373-9590
> Agenda:
> http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
>

-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.falcao at usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
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