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

20 July 2024 1 9K Report

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??

You should be able to get that by using bands.x and setting lsigma. This gives you for each band the value of the spin operators. Look at bands.x documentation

Badges
Science method

More Md Aktar Hossain's questions See All

Do you think can be any Uranium bearing rocks in Eastern part of Iran and western part of Afghanistan?

I want to know more about Uranium ore deposits in world.

11 August 2024 6,720 0 View

Do you think can be any diamond bearing rocks in Eastern part of Iran and western part of Afghanistan?

I want to know more about diamond ore deposits in world.

11 August 2024 2,167 1 View

What is the difference between mathematical R^4 space and physical 4D unit space?

We assume that the difference is huge and that it is not possible to compare the two spaces. The R^4 mathematical space considers time as an external controller and the space itself is immobile in...

10 August 2024 6,678 14 View

If Banks do not provide credit facility, what are the options available for FPOs and impact on producer’s income?

10 August 2024 8,198 5 View

Controlling for pupil light reflex when analyzing pupil size time course?

I used eye tracking to examine how participants from two different populations (A and B) react to an image. Participants in population A exhibit larger pupil sizes over time, but they also have...

10 August 2024 3,229 0 View

What are a “Farmers Producer Organization” (FPO) and its essential features?

10 August 2024 477 5 View

Strugglling with m6A dot blot any suugesstion ?

I have been doing the m6A dot blot for a while with no improvement, I am extracting the RNA, and I can see the dots although the three biological replicas give a different reading on the memberan...

10 August 2024 8,539 5 View

Do interactions between biosphere, carbon cycle, & water cycle impact global warming & interaction between atmosphere & hydrosphere?

How do interactions between the biosphere, the carbon cycle, and the water cycle impact global warming and interaction between the atmosphere and the hydrosphere?

09 August 2024 3,291 2 View

Can we mark 'EFL Learners shifting from general digital to AI technologies' as technological transition?

After COVID-19 it has seen that EFL learners technological affiliation has raised. In addition, in the post-COVID period learners started to engage AI technologies like ChatGPT while learning...

08 August 2024 8,964 4 View

How to get moment output in Abaqus Standart?

I have input a moment load in module load Abaqus, i put my moment load on the node surface (using reference point). I have define moment in history output and make a set for moment too. But the...

08 August 2024 4,831 4 View

How to fix errors in my heat transfer steel structure with reinforced concrete slab model Abaqus?

I have modelled a steel structure using beam elements in Abaqus and attached to this structure reinforced concrete slab. The analysis that I am making is heat transfer of the structure. The...

07 August 2024 1,028 0 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

Conjugation of PEG-Amine to an Amino Acid Using EDC?

I am attempting to conjugate PEG to an amino acid at the C-terminus, for the purposes of producing nanoparticles. I have been told that PEG modified with amine groups can be used for this purpose,...

31 July 2024 2,033 1 View

¿Are oxygen vacancies in semiconductors capable to change the band gap?

Dear all! Oxygen vacancies do raise negatively the Fermi level by increasing the negative charge in the semiconductor crystal structure. In the case of n-type semiconductors, I wonder if this...

30 July 2024 8,339 2 View

Is the black sediment consider as sand? If not, how can I filter it out?

Hi researchers! I'm working on soil texture analysis, and the end result for sand is doubtful because there is black sediment appearing after drying, as shown in the figure. Is it considered sand?...

30 July 2024 557 2 View

How Can I Apply Hashin Damage Properties to Solid Elements in Abaqus Without Using VUMAT?

Sure, here is the translation: I have a 3D orthogonal woven composite structure where warp, weft, and binder yarns are oriented in three directions. After modeling these yarns and the matrix in...

28 July 2024 8,169 0 View

Why practical assessments of dislocation density by XRD ignores the texture which apparently affects the result?

As one can read in numerous papers on this matter, the dislocation density is derived from the dependence of peak broadening on the diffraction angle, that is, on considered reflections. Thus, to...

28 July 2024 6,496 5 View

Will the catalytic effect of retained austenite happens in steels including RA?

The catalytic effect of retained austenite refers to the phenomenon wherein quenching steels with a small amount of retained austenite, when subjected to tempering at a specific temperature...

27 July 2024 8,508 0 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

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,920 11 View