Kunsa Haho

8 Questions 15 Answers 0 Followers

Questions related from Kunsa Haho

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?

04 May 2023 5,451 0 View

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.

02 April 2023 2,908 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?

28 January 2023 3,435 2 View

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...

28 November 2022 4,620 1 View

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

Here I am trying to calculate the Tc of material and electron-phonon coupling strength, but the Tc and lambda previously calculated are 14.1K and 1.1 respectively. So which parameters do I have...

24 November 2022 671 2 View

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

I calculated the spin-polarized band structure of the material as in fig below. But is material metallic? half-metallic or semiconductor from the graph? Is that possible to predict something about...

07 October 2022 4,317 3 View

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

I calculated phonon by quantum espresso and plotted via xmgrace, my graph exhibits kink corners instead of smooth. What will be the consequence?

17 June 2022 6,163 2 View

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

We know that, It is possible to decide which orientation is favorable (among ferromagnetism and antiferromagnetism)from quantum espresso outputs. But in actual situations materials can also be...

01 January 1970 9,906 2 View