How to find Pressure and bulk modulus of a crystal using quantum espresso?

How to understand this crystallographic phenomenon of low temperature crystals in zeolite?

During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...

06 August 2024 726 3 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

Why Powder XRD is performed after cruhsing a crystal if Single Crystal XRD analysis of the same crystal has been performed already ?

What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?

30 July 2024 6,261 4 View

How to know the b axis of a single crystal?

How to apply magnetic field parallel to b axis of any crystal

29 July 2024 4,083 2 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

Has the Affordable Connectivity Program Helped You/Your Community? And Would Bulk Tablets on a Similar Program Help Your Business?

Do You Believe VP Harris Would Show Empathy to Tech Companies in Her Administration as POTUS? I ask in light of the fact that, the ACP was not re-funded this round. So many and businesses need...

24 July 2024 4,732 3 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

How can I calculate spin texture using Quantum Espresso for non-colinear case ?

I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??

19 July 2024 8,571 1 View

Is it possible to run the AIMD within a system using virtual crystal approximation (VCA)?

I want to study the thermal properties of a mixed system which is constructed by virtual crystal approximation in VASP. When I try to run the ab initio Molecular Dynamics of this system in VASP, I...

19 July 2024 6,569 3 View

What are the future implications of quantum computing on image processing algorithms?

Image Processing Algorithms, Quantum Computing.

17 July 2024 7,958 2 View

Minho Lee

Hi Shamili Gnanadoss !

Please refer this post

https://www.materialssquare.com/blog/weeklytip-16-en

Shamili Gnanadoss

Thank you so much Minho Lee

Abhinav Nag

Do the calculations at different set of lattice constant near the equilibrium lattice constant and obtain energy vs volume data and then run ev.x.

Output of ev.x will give value of Bulk modulus and pressure corresponding to lattice constant.

Dulitha Prasanna Kulathunga

Hi, this will also help

https://www.materialssquare.com/blog/matsq-tip-high-throughput-bulk-modulus-en