gironcoli [degir...@sissa.it]
Envoyé : mardi 7 juillet 2015 16:56
À : PWSCF Forum
Objet : Re: [Pw_forum] How to calculate elastic constants?
I would use the strain-stress relationship to extract the elastic
constants from distorted
crystals. pay attention to properly include relaxation of internal
degrees
I would use the strain-stress relationship to extract the elastic
constants from distorted
crystals. pay attention to properly include relaxation of internal
degrees of freedom
stefano
On 07/07/2015 15:42, Mojtaba Mirseraji wrote:
> Dear ESPRESSO users and developers
>
> I want to know how to
Dear ESPRESSO users and developers
I want to know how to calculate elastic constants (C33, C12, C13,C44,C66 ...) !
Do you have any good paper that explain them step by step and easily?
Regards
Mojtaba Mirseraji
Ph.D. Candidate
Physics Department
Arak Univ.
I.R.IRAN
On 6/23/15, Mojtaba
Dear ESPRESSO users and developers
I want to know how to calculate elastic constants (C33, C12, C13,C44,C66 ...) !
Do you have any good paper that explain them step by step and easily?
Regards
Mojtaba Mirseraji
Ph.D. Candidate
Physics Department
Arak Univ.
I.R.IRAN
On 06/30/2011 01:17 PM, Sanjeev Gupta wrote:
> (if you are looking phase transition from one structure to another one),
In this case, the USPEX code is a more powerful tool than the method
mentioned here. For more details, please see:
http://han.ess.sunysb.edu/~USPEX/. It's a free code and
On 06/30/2011 01:17 PM, Sanjeev Gupta wrote:
> Hello Adetunji Bamidele Ibrahim,
> for second question, this is very easy.
> First of all you need to calculate total energy for different volume or
> lattice constant in one phase (if you are looking phase transition from
> one structure to another
For the 1st question( elastic constants' calculations), you can read these
papers (or chanpters of a book):
1-> M.J. Mehl, B.M. Klein, D.A. Papaconstantopoulos, in: J.H. west-Book, R.L.
Fleisher(Eds.), Principles Intermetallic Compounds, vol. 1, Wiley, New York,
1995 (Chapter 9)
2-> M.J. Mehl,
Hello Adetunji Bamidele Ibrahim,
for second question, this is very easy.
First of all you need to calculate total energy for different volume or
lattice constant in one phase (if you are looking phase transition from one
structure to another one), also corresponding pressure then use enthalpy
Dear Adetunji,
> How can i calculate the elastic constants(C11,C12 and C44) at (0 K) and
> (0 GPa) of a semiconductor compound using pwscf ?.
by taking the second derivative of the energy with respect to the
appropriate strain - it would be good to look at a book on elasticity
(e.g. Kittel)
Zhe wrote:
From: GAO Zhe <flux_ra...@163.com>
Subject: Re: [Pw_forum] how to calculate elastic constants
To: "PWSCF Forum"
Date: Thursday, June 30, 2011, 12:53 AM
For the 1st question( elastic constants' calculations), you can read these
papers (or chanpters of a book):
1-
Dear all,
I have two questions which? i needed an assistance on how to go about it. I
will be delighted if anybody in the forum can come to my aid.
The first question goes as:
? How can i? calculate the elastic constants(C11,C12 and C44) at (0 K) and (0
GPa) of a semiconductor compound using
11 matches
Mail list logo
