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What are the the required conditions to get sodium selenosulphite without any residue? How the final dissolved solution look like?
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Is it feasible, for example, to alloy two compounds, say FeAs and CdTe, for computational purposes? I'm looking for ideas.
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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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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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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...
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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...
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I calculated phonon by quantum espresso and plotted via xmgrace, my graph exhibits kink corners instead of smooth. What will be the consequence?
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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...
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