How to calculate that elastic constants using quantum espresso?

04 April 2017 0 2K Report

I am trying to get shear modulus to do so I need to get the elastic constants.

Please help me to find how to do so using quantum espresso

Badges
Science topic

More H. J. El-Khozondar's questions See All

Error in simulating comsol?

I got this error in comsol how to solve it "- Parameters: "Iam","5.3E-6" The following feature has encountered a problem: - Feature: Stationary Solv" the problem is a simulation of metasurface

16 October 2023 847 1 View

Is there any software available to draw the energy band diagrams?

I am attaching an image file sample

01 February 2018 1,015 0 View

Does dynamic provision, statistic provision and forward looking loan loss provisioning have the same meaning?

My question about dynamic provision

09 October 2017 2,944 0 View

What is the difference between loan loss reserve, loan loss allowance, and loan loss provision?

I want to know where are located in the bank financial statemwnt and to know their relations and their affect on earnings

20 April 2017 1,513 6 View

What is the most efficient method for calculating signaling?

how to calculate CHEBTPi,t=1 in the attched article in page No.72 I wish someone reply on my need

10 November 2016 2,041 0 View

What is the most efficient method for calculating standard deviation of earning??

in the attached thesis page 83, please I need help in explaining the proceedre in calculating standard deviation to determine earning volatility

10 November 2016 9,572 0 View

A 68 year old man presented with fatigue and back pain. On routine investigations he was found to have a Na level of 132 mEq/L. What are lines of tx?

He has hypothyroidism, diabetes, and hypertension. Last summer he was admitted to the ICU for severe hyponatremia (after a 4 day period of febrile illness). Several investigations we done, no...

12 July 2016 2,994 15 View

What do the number of observations mean?

I want to know what is the meaning of number of observations as the attached table the article is Mandatory IFRS adoption and its impact on analysts' forecasts Tao Jiao , Miriam Koning , Gerard...

03 April 2016 9,761 4 View

What firm year observations mean?

I wish to understand the meaning firm year observations as in tha attached article How Would the Mandatory Adoption of IFRS Affect the Earnings Quality of U.S. Firms? Evidence from Cross-Listed...

03 April 2016 8,233 0 View

Is a Calcium level of 10.56 mg/dl in a 67 year old man who is asymptomatic except for a 1 week episode of back pain 2 months ago worrisome?

The patient has Hypothyroidism, Hypertension, Type 2 Diabetes, & Vitiligo. He had an episode of SIADH 2 months ago. Can someone help interpret his investigations?His CBC is as follows:White...

02 November 2015 4,943 6 View

How to define an anisotropic material with asymmetric elastic compliance/stiffness matrix in ANSYS APDL?

I need to model an anisotropic material in which the Poisson's ratio ν_12 ≠ ν_21 and so on. Therefore, the elastic compliance matrix wouldn't be a symmetric one. In ANSYS APDL, for TB,ANEL...

09 August 2024 5,048 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 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

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

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 View

Can we eliminate the stress singularity at the tip of the crack by manipulating the elastic constants?

The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.

25 July 2024 9,976 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

Should a defect induced structure be optimized in a DFT calculation?

I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...

18 July 2024 1,794 2 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