Dear All,
I want to calculate elastic constants. I got a link Labs | Atomistic Computer
Modeling of Materials (SMA 5107) | Materials Science and Engineering | MIT
OpenCourseWare
But, I can not found the file about elastic constants.
If any body have this file or other files about "How to calcu
Hi Mohsen,
I will try as you suggest and see if I can calculate the constants using
the second derivative of energy.
All the best,
Ben
> Dear Ben,
> If you think you are new in this topic, you need to study more
> references.
> As you said you have two specific ways. I only share my experienc
Hi,
I've read a number of forum posts about calculating elastic constants,
but I was hoping someone could give me some advice. (I'm trying to
calculate the elastic constants of bcc Iron).
From what I have read, there are two ways I could do this:
1) Relax the unit cell with vc-relax, deform
Dear Ben,
If you think you are new in this topic, you need to study more references.
As you said you have two specific ways. I only share my experience on this
subject. The first way is not applicable for super-cell model. For example
you can calculate the Youngs moduls of Graphene (which is a 2D
On 11/5/11 8:41 AM, henry odhiambo wrote:
> Hello everyone!
> This may be trivial but just try, please.
> Can anyone give me direction on how to calculate elastic constants using
> Quantum ESPRESSO codes.
> Thank you.
>
>
Dear Henry,
indeed, please sign with name *and* affiliation.
You can find
Search archives. And provide your affiliation in future.
On Sat, Nov 5, 2011 at 1:11 PM, henry odhiambo wrote:
> Hello everyone!
>
> This may be trivial but just try, please.
>
> Can anyone give me direction on how to calculate elastic constants using
> Quantum ESPRESSO codes.
>
> Thank you.
>
>
Hello everyone!
?
This may be trivial but just try, please.
?
Can anyone give me direction on how to calculate elastic constants using
Quantum ESPRESSO codes.
?
Thank you.
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In my opinion, the methods, to find elastic constants for both of
CsCl-structure and NaCl-structure, should be same principlely, because of the
cubic lattice.
--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
At 2011-09-18 23:09:27,"bhabya sahoo" wrote:
can any one suggest me how to find the elas
i calculated c44 be 47 for equilibrium volume for B1 phase for some ScC
how can i calculate for B2 phase?
if same for a single volume c44 may be same?
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can any one suggest me how to find the elastic constants in CsCl phase
because i know by distortion stress strain relation i can find the elastic
constants in B 1 phase (nacl)
by orthorombhic and tetragonal distortion
what is the difference between two phase determining the elastic constants
how can elastic constants determined in espresso code for a cubic system
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As with any other periodic code, I guess: by calculating the stress response to
a given strain. If you go through the QE users' manual, I am pretty sure you
will find how to instruct QE to calculate the stress tensor (look how to set
the variable "tstress"). A HTH
By the way: would you be so kin
On Jan 24, 2010, at 4:08 PM, Eduardo Ariel Menendez Proupin wrote:
> Hi all,
Hi Edoardo:
> As far as I understand, PWSCF calculates the stress following Nielsen and
> Martin, PRL 50, 697 (1985), with expressions updated for ultrasoft
> pseudopotentials and maybe other thechnical upgrades. In
Hi all,
As far as I understand, PWSCF calculates the stress following Nielsen and
Martin, PRL 50, 697 (1985), with expressions updated for ultrasoft
pseudopotentials and maybe other thechnical upgrades. In the formalism of
Nielsen and Martin, the stress is calculated as a partial derivative of the
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