Mismatch of Wannier interpolated band with DFT band?

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Comment ajouter une recherche ?

En suivant toutes les étapes mentionnées sur (ajouter une recherche) il me signale erreur, ressayer, j'ai essayé plusieurs fois, sans succès, toujours il me signal erreur, ressayer

02 August 2024 9,719 1 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

Flow through curved domains?

Hi everyone, I am working on a curved domain in which a ship is situated in the middle (geometry is given below). In my understanding the general fluid flow is parallel to the x axis from inlet to...

25 July 2024 9,058 4 View

What is the Principle of Cysteine-carbazole-sulfuric acid reaction with glucose?

I have been looking for the principle of Cysteine-carbazole-sulfuric acid reaction in research papers and books, but couldn't find it. This reaction is mainly used for the quantification of...

23 July 2024 3,891 0 View

Is there any other efficient technique, as an alternative to multiple linear regression ?

with secondary data collected from central bank to know the impact of digitalization in banks profitability, how can its impact be more precisely measured through econometric tools.

21 July 2024 7,295 10 View

Reversed flow at outlet due to the release of DFBI?

Hi everyone, I am working on a simulation involving restricted canal with ship using DFBI. I am facing reversed flow in my outlet boundaries as the DFBI is released (In 1.25s). Is there any...

17 July 2024 7,032 1 View

Hellow every one i have a question, please help me. How ESP car working?

I try to understand the ESP mechanism working. What kind of sensors it has, Is it necessary to modify or boost its mechanical ?

15 July 2024 4,772 1 View

Are diatom inclusions found in shellfish shells?

Mangroves were reported to eat into limestone atolls like so much cake - but could it have been diatom partnerships at mangrove roots that ate into the rock? If gypsum formation is a clue, how...

12 July 2024 159 2 View

Cloning of flaviviruses is difficult i have noticed that cells loose their transformation ability after cloning fragments inside vector any advice?

As flaviviruses genome is very frequently prone to mutation hence it is very difficult to clone whole genome inside vector what kind of vector and cells can sustain such amount of cloning...

11 July 2024 4,284 0 View

I am not getting proper colonies while ligating one of fragments in my vector the colonies seems to be normal but in light it seems lysed any reason?

I am working on cloning of a gene fragment inside my vector everything we tried to do correctly like making insert and vector with utmost care but after ligation the morphology of colonies seems...

11 July 2024 9,010 3 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 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

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 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

The Optimal Experimental Approach for Gene Function Analysis?

What is the most suitable experimental setting to understand the consequences of a particular gene: (1) targeted degradation of the specific transcription factor (TF) of the gene, followed by...

04 August 2024 6,265 1 View

How to do wavelet transform of EXAFS data?

I want to do wavelet transform of some compounds for their comparative study? Kindly help me in this regard and provide with proper procedure.

31 July 2024 4,170 0 View

How can I calculate formation energy using VASP-Ab-initio?

I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.

29 July 2024 8,248 2 View