Why the graph of phonon calculated Quantum espresso and ploted by xmgrace exihibts kinks?

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How to get the completely desolved solution of sodium Seleniosulfide (Na2SeSO3)? How much amount of residue should remain during refluxing?

What are the the required conditions to get sodium selenosulphite without any residue? How the final dissolved solution look like?

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What is difference among dopig,composite and alloying? What is clear cut boundery between them? Is alloying is possible in a DFT?

Is it feasible, for example, to alloy two compounds, say FeAs and CdTe, for computational purposes? I'm looking for ideas.

01 April 2023 2,947 2 View

How to keep the geometry of doped structures during vc-relaxation in quantum espresso?

I doped the certain structure and calculated the vc-relax, then I got certain atoms in the structure are missed after vc-relaxation. How to overcome this problem, any one help me?

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How to enable epw.x to read the charge density file?

I was repeating epw examples provided at EPW software page by job script in a sbatch system. But I faced a serious error as follow. How to fix this error?. I really wonder if some one has an idea...

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Which parameters in an input file determines the accuracy of superconductivity Tc and electron-phonon coupling strength, lambda?

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How to interpret spin-polarized band structure plot for materials ?

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My question is just Ferrimagnetisim in Materials: How to determine the properties of ferrimagnetisim based on out puts from Quantum espresso?

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

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04 August 2024 8,894 1 View

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

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I am trying to find phonon, and when i run calculations, there is error ?

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MDCI module in Orca software?

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

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

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How can quantum machine learning algorithms be optimized to harness the potential of quantum computing for enhancing data analysis ?

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Roberto D'Agosta

From the plot, it seems that you have calculated your phonon bands only "AT" the high-symmetry points, and not along a path between them.

Can you upload the scripts you used for the calculations?

I hope this helps,

Roberto

Kunsa Haho

I got answers to my questions successfully and Published my work. See it.

Article Density Functional Theory Study of Zn (1−x) Fe x Se : Electr...